Rational design strategies for innovative small-molecule scaffolds inspired by three pivotal protein secondary structures.
Yoo, Jeong Yeon; Kim, Chanwoo; Kwon, Ji Hoon; Cho, Hana; Jeong, Kiyoung; Park, Wonwoo; Kim, Younghun; Lee, Dongwhan; Park, Seung Bum; Chemical communications (Cambridge, England) 61 (2025) 2285–2288; doi:10.1039/d4cc06630h

data_7134126
_publ_section_title
;
 Rational design strategies for innovative small-molecule scaffolds
 inspired by three pivotal protein secondary structures.
;
_journal_issue                   11
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              2285
_journal_page_last               2288
_journal_paper_doi               10.1039/d4cc06630h
_journal_volume                  61
_journal_year                    2025
_chemical_absolute_configuration syn
_chemical_formula_moiety         'C31 H39 N5 O3'
_chemical_formula_sum            'C31 H39 N5 O3'
_chemical_formula_weight         529.67
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2024-04-29
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-05-08 deposited with the CCDC.	2025-01-06 downloaded from the CCDC.
;
_cell_angle_alpha                103.810(3)
_cell_angle_beta                 97.871(3)
_cell_angle_gamma                104.236(3)
_cell_formula_units_Z            2
_cell_length_a                   6.2988(6)
_cell_length_b                   12.7745(11)
_cell_length_c                   18.4302(14)
_cell_measurement_reflns_used    8996
_cell_measurement_temperature    100.10
_cell_measurement_theta_max      28.431
_cell_measurement_theta_min      2.326
_cell_volume                     1365.4(2)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100.10
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1144
_diffrn_reflns_av_unetI/netI     0.1264
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            47655
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.948
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.464
_diffrn_reflns_theta_min         2.327
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.084
_exptl_absorpt_correction_T_max  0.7424
_exptl_absorpt_correction_T_min  0.6035
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1583 before and 0.0912 after correction.
The Ratio of minimum to maximum transmission is 0.8129.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.288
_exptl_crystal_description       needle
_exptl_crystal_F_000             568
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.388
_refine_diff_density_min         -0.324
_refine_diff_density_rms         0.070
_refine_ls_abs_structure_details
;
 Flack x determined using 2875 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   1.2(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     711
_refine_ls_number_reflns         13071
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.1418
_refine_ls_R_factor_gt           0.0900
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0187P)^2^+1.5997P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1347
_refine_ls_wR_factor_ref         0.1548
_reflns_Friedel_coverage         0.926
_reflns_Friedel_fraction_full    0.992
_reflns_Friedel_fraction_max     0.912
_reflns_number_gt                8856
_reflns_number_total             13071
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4cc06630h2.cif
_cod_data_source_block           JY-02-090
_cod_depositor_comments
'Adding full bibliography for 7134125--7134127.cif.'
_cod_database_code               7134126
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.993
_shelx_estimated_absorpt_t_min   0.975
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C019(H019), C01F(H01H), C01P(H6), C020(H020)
2.b Secondary CH2 refined with riding coordinates:
 C00G(H00A,H00B), C00Q(H00C,H00D), C00T(H00E,H00F), C00U(H00J,H00K), C00Y(H00M,
 H00N), C01B(H01W,H01X), C01I(H2,H), C01J(H3,HA), C01L(H01J,H01K), C01N(H01L,
 H01M), C01S(H01N,H01O), C01W(H8,HD), C024(H02F,H02G), C025(H02A,H02B)
2.c Aromatic/amide H refined with riding coordinates:
 C00L(H00L), C00O(H00O), C00P(H00P), C00S(H00S), C00X(H00X), C010(H010),
 C011(H011), C012(H012), C014(H014), C017(H017), C018(H018), C01C(H01D),
 C01D(H01), C01G(H01I), C01H(H1), C01M(H5), C01T(H7), C01V(H01V), C01X(H9),
 C01Y(H01Y), C01Z(H01Z), C022(H022)
2.d Idealised Me refined as rotating group:
 C00W(H00G,H00H,H00I), C015(H01A,H01B,H01C), C01A(H01S,H01T,H01U), C01E(H01E,
 H01F,H01G), C01K(H4,HB,HC), C01U(H01P,H01Q,H01R), C023(H02C,H02D,H02E),
 C026(H02H,H02I,H02J)
;
_shelx_res_checksum              28067
_shelx_hkl_checksum              23120
_olex2_submission_special_instructions 'No special instructions were received'