Mercaptoacetate thioesters and their hydrolysate mercaptoacetic acids jointly inhibit metallo-β-lactamase L1.
Chen, Cheng; Xiang, Yang; Liu, Ya; Hu, Xiangdong; Yang, Ke-Wu; MedChemComm 9 (2018) 1172–1177; doi:10.1039/c8md00091c

data_7121694
_publ_section_title
;
 Mercaptoacetate thioesters and their hydrolysate mercaptoacetic acids
 jointly inhibit metallo-\b-lactamase L1.
;
_journal_issue                   7
_journal_name_full               MedChemComm
_journal_page_first              1172
_journal_page_last               1177
_journal_paper_doi               10.1039/c8md00091c
_journal_volume                  9
_journal_year                    2018
_chemical_formula_sum            'C43 H39 N6 O12 S2'
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_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2017-04-19 deposited with the CCDC.
2018-05-07 downloaded from the CCDC.
;
_cell_angle_alpha                76.969(9)
_cell_angle_beta                 86.696(11)
_cell_angle_gamma                84.670(12)
_cell_formula_units_Z            1
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_cell_length_b                   11.161(5)
_cell_length_c                   20.474(10)
_cell_measurement_reflns_used    264
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      16.7798
_cell_measurement_theta_min      2.4510
_cell_volume                     1129.0(9)
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0944
_diffrn_reflns_av_unetI/netI     0.2664
_diffrn_reflns_Laue_measured_fraction_full 0.989
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_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -4
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_diffrn_reflns_point_group_measured_fraction_full 0.989
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.217
_diffrn_reflns_theta_min         1.930
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.185
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.318
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             467
_refine_diff_density_max         0.642
_refine_diff_density_min         -0.724
_refine_diff_density_rms         0.133
_refine_ls_extinction_method     none
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_refine_ls_R_factor_all          0.3012
_refine_ls_R_factor_gt           0.2141
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1136P)^2^+10.9990P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4191
_refine_ls_wR_factor_ref         0.4764
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2209
_reflns_number_total             4390
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8md00091c2.cif
_cod_data_source_block           xb9367_0m
_cod_depositor_comments          'Adding full bibliography for 7121694.cif.'
_cod_database_code               7121694
_shelxl_version_number           2014/6
_shelx_res_checksum              15115