cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.5517/ccdc.csd.cc1k9d19
title: CCDC 1438990: Experimental Crystal Structure Determination

description: Related Article: Arpan Dutta, Surajit Biswas, Malay Dolai, Indrani Bhowmik and Mahammad Ali|2018|CSD Communication|||
description: Related Article: Arpan Dutta, Surajit Biswas, Manasi Mukhopadhyay, Sudipta Ghosh, Malay Dolai, Daipayan Dutta, Mihir Sasmal, Dilruba Khanam, Badiur Rahaman|2026|Chem. Sel.|11|e07134|doi:10.1002/slct.202507134
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.ccsz3nh
title: CCDC 743927: Experimental Crystal Structure Determination

description: Related Article: Arpan Dutta, Surajit Biswas, Malay Dolai, Indrani Bhowmik and Mahammad Ali|2018|CSD Communication|||
description: Related Article: Arpan Dutta, Surajit Biswas, Manasi Mukhopadhyay, Sudipta Ghosh, Malay Dolai, Daipayan Dutta, Mihir Sasmal, Dilruba Khanam, Badiur Rahaman|2026|Chem. Sel.|11|e07134|doi:10.1002/slct.202507134
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc2lb313
title: CCDC 2392984: Experimental Crystal Structure Determination

description: Related Article: Yoshiaki Watanabe, Naoyuki Shibayama, Tomoki Jitsukata , Akiko Hori , Masato Sotome, Tomonori Matsushita, Takashi Kondo |2025|Jpn.J.Appl.Phys.|64|021002|doi:10.35848/1347-4065/ada905
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc2lb324
title: CCDC 2392985: Experimental Crystal Structure Determination

description: Related Article: Yoshiaki Watanabe, Naoyuki Shibayama, Tomoki Jitsukata , Akiko Hori , Masato Sotome, Tomonori Matsushita, Takashi Kondo |2025|Jpn.J.Appl.Phys.|64|021002|doi:10.35848/1347-4065/ada905
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc2lb335
title: CCDC 2392986: Experimental Crystal Structure Determination

description: Related Article: Yoshiaki Watanabe, Naoyuki Shibayama, Tomoki Jitsukata , Akiko Hori , Masato Sotome, Tomonori Matsushita, Takashi Kondo |2025|Jpn.J.Appl.Phys.|64|021002|doi:10.35848/1347-4065/ada905
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc2lb346
title: CCDC 2392987: Experimental Crystal Structure Determination

description: Related Article: Yoshiaki Watanabe, Naoyuki Shibayama, Tomoki Jitsukata , Akiko Hori , Masato Sotome, Tomonori Matsushita, Takashi Kondo |2025|Jpn.J.Appl.Phys.|64|021002|doi:10.35848/1347-4065/ada905
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc2lb357
title: CCDC 2392988: Experimental Crystal Structure Determination

description: Related Article: Yoshiaki Watanabe, Naoyuki Shibayama, Tomoki Jitsukata , Akiko Hori , Masato Sotome, Tomonori Matsushita, Takashi Kondo |2025|Jpn.J.Appl.Phys.|64|021002|doi:10.35848/1347-4065/ada905
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc2lb368
title: CCDC 2392989: Experimental Crystal Structure Determination

description: Related Article: Yoshiaki Watanabe, Naoyuki Shibayama, Tomoki Jitsukata , Akiko Hori , Masato Sotome, Tomonori Matsushita, Takashi Kondo |2025|Jpn.J.Appl.Phys.|64|021002|doi:10.35848/1347-4065/ada905
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc2lb379
title: CCDC 2392990: Experimental Crystal Structure Determination

description: Related Article: Yoshiaki Watanabe, Naoyuki Shibayama, Tomoki Jitsukata , Akiko Hori , Masato Sotome, Tomonori Matsushita, Takashi Kondo |2025|Jpn.J.Appl.Phys.|64|021002|doi:10.35848/1347-4065/ada905
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc2lb38b
title: CCDC 2392991: Experimental Crystal Structure Determination

description: Related Article: Yoshiaki Watanabe, Naoyuki Shibayama, Tomoki Jitsukata , Akiko Hori , Masato Sotome, Tomonori Matsushita, Takashi Kondo |2025|Jpn.J.Appl.Phys.|64|021002|doi:10.35848/1347-4065/ada905
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc2lb39c
title: CCDC 2392992: Experimental Crystal Structure Determination

description: Related Article: Yoshiaki Watanabe, Naoyuki Shibayama, Tomoki Jitsukata , Akiko Hori , Masato Sotome, Tomonori Matsushita, Takashi Kondo |2025|Jpn.J.Appl.Phys.|64|021002|doi:10.35848/1347-4065/ada905
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc2n28st
title: CCDC 2445056: Experimental Crystal Structure Determination

description: Related Article: Yafei Li, Thayalan Rajeshkumar, Pengfei Chen, Laurent Maron, Congqing Zhu|2026|Inorg.Chem.|||doi:10.1021/acs.inorgchem.5c05431
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc2n28tv
title: CCDC 2445057: Experimental Crystal Structure Determination

description: Related Article: Yafei Li, Thayalan Rajeshkumar, Pengfei Chen, Laurent Maron, Congqing Zhu|2026|Inorg.Chem.|||doi:10.1021/acs.inorgchem.5c05431
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc2n28vw
title: CCDC 2445058: Experimental Crystal Structure Determination

description: Related Article: Yafei Li, Thayalan Rajeshkumar, Pengfei Chen, Laurent Maron, Congqing Zhu|2026|Inorg.Chem.|||doi:10.1021/acs.inorgchem.5c05431
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc2n5rzl
title: CCDC 2448410: Experimental Crystal Structure Determination

description: Related Article: Lucía Santa Maria de la Parra, Mariana Rocha, Victoria de la Sovera, Gustavo A. Echeverría, Oscar E. Piro, Gonzalo Scalese, Diego M. Gil, Ignacio E. León|2026|J.Inorg.Biochem.|||doi:10.1016/j.jinorgbio.2026.113243
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc2nb708
title: CCDC 2452689: Experimental Crystal Structure Determination

description: Related Article: Chriss E. McDonald, Holly D. Bendorf, William G. Dougherty, Juan M. Martínez, Zoie V. Dodson, Cameron L. Upcraft, Dylan J. McGowan, Lilith M. Taylor, Josue Urbina|2026|J.Org.Chem.|||doi:10.1021/acs.joc.5c01958
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc2ndgl4
title: CCDC 2454846: Experimental Crystal Structure Determination

description: Related Article: Ju-An Zhang, Shuai Luo, Changjin Wen, Hongbin Huo, Jia He, Wei Tian|2026|J.Am.Chem.Soc.|||doi:10.1021/jacs.5c18074
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc2ndhwg
title: CCDC 2454886: Experimental Crystal Structure Determination

description: Related Article: Paul Fritsche, Corinna Czernetzki, Maxi Liesa Heldner, Laura Hörlin, Ivo Krummenacher, Gabriele Hierlmeier|2026|J.Am.Chem.Soc.|||doi:10.1021/jacs.5c21215
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc2ndhxh
title: CCDC 2454887: Experimental Crystal Structure Determination

description: Related Article: Paul Fritsche, Corinna Czernetzki, Maxi Liesa Heldner, Laura Hörlin, Ivo Krummenacher, Gabriele Hierlmeier|2026|J.Am.Chem.Soc.|||doi:10.1021/jacs.5c21215
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc2ndhyj
title: CCDC 2454888: Experimental Crystal Structure Determination

description: Related Article: Paul Fritsche, Corinna Czernetzki, Maxi Liesa Heldner, Laura Hörlin, Ivo Krummenacher, Gabriele Hierlmeier|2026|J.Am.Chem.Soc.|||doi:10.1021/jacs.5c21215
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc2ndhzk
title: CCDC 2454889: Experimental Crystal Structure Determination

description: Related Article: Paul Fritsche, Corinna Czernetzki, Maxi Liesa Heldner, Laura Hörlin, Ivo Krummenacher, Gabriele Hierlmeier|2026|J.Am.Chem.Soc.|||doi:10.1021/jacs.5c21215
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc2ndj0m
title: CCDC 2454890: Experimental Crystal Structure Determination

description: Related Article: Paul Fritsche, Corinna Czernetzki, Maxi Liesa Heldner, Laura Hörlin, Ivo Krummenacher, Gabriele Hierlmeier|2026|J.Am.Chem.Soc.|||doi:10.1021/jacs.5c21215
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc2ndj1n
title: CCDC 2454891: Experimental Crystal Structure Determination

description: Related Article: Paul Fritsche, Corinna Czernetzki, Maxi Liesa Heldner, Laura Hörlin, Ivo Krummenacher, Gabriele Hierlmeier|2026|J.Am.Chem.Soc.|||doi:10.1021/jacs.5c21215
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc2ndj2p
title: CCDC 2454892: Experimental Crystal Structure Determination

description: Related Article: Paul Fritsche, Corinna Czernetzki, Maxi Liesa Heldner, Laura Hörlin, Ivo Krummenacher, Gabriele Hierlmeier|2026|J.Am.Chem.Soc.|||doi:10.1021/jacs.5c21215
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc2nffwf
title: CCDC 2455785: Experimental Crystal Structure Determination

description: Related Article: Paul Fritsche, Corinna Czernetzki, Maxi Liesa Heldner, Laura Hörlin, Ivo Krummenacher, Gabriele Hierlmeier|2026|J.Am.Chem.Soc.|||doi:10.1021/jacs.5c21215
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc2ng0nt
title: CCDC 2456336: Experimental Crystal Structure Determination

description: Related Article: Da-zhong Ding, Ying Fan, Yan Zhang, Meng-meng Niu, Xing-tong Zhou, Zhong-hua Sun, Yang Li, Ping Gao, Lin Pei, Zhao Yang|2026|J.Mol.Struct.|1359||doi:10.1016/j.molstruc.2026.145452
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc2ns0hz
title: CCDC 2465941: Experimental Crystal Structure Determination

description: Related Article: Subhajit Kar, Suman Maity, Rwiddhi Chakraborty, Sahanwaj Khan, Abhishek Saini, Tanmoy Pain, Arnab Dutta, Sanjib Kar|2026|Inorg.Chem.|||doi:10.1021/acs.inorgchem.5c05209
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc2nsy5l
title: CCDC 2466830: Experimental Crystal Structure Determination

description: Related Article: Mengting Kou, Gaofeng Yang, Wencheng Yan, Jin Xie, Chengjian Zhu, Weipeng Li|2026|Org.Lett.|||doi:10.1021/acs.orglett.5c05021
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc2pp6by
title: CCDC 2493030: Experimental Crystal Structure Determination

description: Related Article: Fan Yunlong|2025|CSD Communication|||
description: Related Article: Yunlong Fan, Bin Jiang, Zhenghan Zhang, Haoyang Zhang, Luming Yang, Tianyang Chen, Liu He, Yanjun Liu, Jinkun Guo, Tongyang Zhao, Ran Du, Cen Tang, Jian Li, Maojun Zheng, Jin-Hu Dou
|2025|Angew.Chem.,Int.Ed.|65|e22424|doi:10.1002/anie.202522424
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc2ps81t
title: CCDC 2495966: Experimental Crystal Structure Determination

description: Related Article: Karsten Paul Luedtke|2025|CSD Communication|||
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc2ps82v
title: CCDC 2495967: Experimental Crystal Structure Determination

description: Related Article: Karsten Paul Luedtke|2025|CSD Communication|||
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc2ps83w
title: CCDC 2495968: Experimental Crystal Structure Determination

description: Related Article: Karsten Paul Luedtke|2025|CSD Communication|||
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc2ps892
title: CCDC 2495974: Experimental Crystal Structure Determination

description: Related Article: Karsten Paul Luedtke|2025|CSD Communication|||
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc2ps8b3
title: CCDC 2495975: Experimental Crystal Structure Determination

description: Related Article: Karsten Paul Luedtke|2025|CSD Communication|||
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc2ps8c4
title: CCDC 2495976: Experimental Crystal Structure Determination

description: Related Article: Karsten Paul Luedtke|2025|CSD Communication|||
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5281/zenodo.18376011
title: Protein Models: The N-Myc MB0-MBI region interacts specifically and dynamically with the N-lobe of Aurora kinase A

description: Models generated for the interaction between N-Myc with Aurora kinase A with massive sampling using AFsample (Wallner, 2022)

 

File descriptions

The data is compressed with zstandard to extract an archive use the following command:



tar --use-compress-program=unzstd -xvf aurora_nmyc_selected_models.tar.zst


aurora_nmyc_selected_models.tar.zst - Contains selected models (.pdb) with Chi2<1.1 that are also highlighted in the paper, extracts to output-notemplate-dropout-selected/aurora_nmyc/ and output-notemplate-dropout-selected/aurora_nmyc1-69/ for n-myc 1-100 and 1-69, respectively.

all_models_scores.tar.zst - Contains all generated models (.pdb), extracts to the folder output-notemplate-dropout/aurora_nmyc/ and output-notemplate-dropout/aurora_nmyc1-69/ for nmyc 1-100 and 1-69, respectively.