data_ZQC # _chem_comp.id ZQC _chem_comp.name "4-methylsulfanyl-~{N}-(4-pyridin-2-yl-1,3-thiazol-2-yl)benzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H13 N3 O S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-01-28 _chem_comp.pdbx_modified_date 2017-10-20 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 327.424 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ZQC _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 5MYT _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_component_atom_id _chem_comp_atom.pdbx_component_comp_id _chem_comp_atom.pdbx_ordinal ZQC C10 C1 C 0 1 Y N N -29.589 -15.664 -2.112 -1.218 -0.429 -0.006 C10 ZQC 1 ZQC N12 N1 N 0 1 N N N -28.948 -14.478 -2.614 0.081 0.061 -0.007 N12 ZQC 2 ZQC C13 C2 C 0 1 N N N -28.151 -13.581 -1.792 1.124 -0.794 -0.004 C13 ZQC 3 ZQC C15 C3 C 0 1 Y N N -28.055 -12.149 -3.813 3.586 -1.159 -0.002 C15 ZQC 4 ZQC C17 C4 C 0 1 Y N N -27.173 -9.953 -3.735 5.092 0.702 0.002 C17 ZQC 5 ZQC C21 C5 C 0 1 N N N -26.495 -7.152 -3.315 7.746 -0.186 0.021 C21 ZQC 6 ZQC C01 C6 C 0 1 Y N N -33.830 -19.809 -2.339 -5.997 2.412 0.007 C01 ZQC 7 ZQC C02 C7 C 0 1 Y N N -34.020 -19.799 -3.706 -7.156 1.648 0.003 C02 ZQC 8 ZQC C03 C8 C 0 1 Y N N -33.220 -18.984 -4.482 -7.059 0.269 -0.001 C03 ZQC 9 ZQC N04 N2 N 0 1 Y N N -32.272 -18.237 -3.935 -5.883 -0.327 -0.001 N04 ZQC 10 ZQC C05 C9 C 0 1 Y N N -32.015 -18.246 -2.637 -4.752 0.367 0.003 C05 ZQC 11 ZQC C06 C10 C 0 1 Y N N -32.822 -19.019 -1.826 -4.776 1.761 0.007 C06 ZQC 12 ZQC C07 C11 C 0 1 Y N N -31.044 -17.410 -2.061 -3.452 -0.345 0.004 C07 ZQC 13 ZQC C08 C12 C 0 1 Y N N -30.645 -17.507 -0.728 -3.368 -1.688 -0.001 C08 ZQC 14 ZQC S09 S1 S 0 1 Y N N -29.516 -16.209 -0.483 -1.663 -2.133 0.001 S09 ZQC 15 ZQC N11 N3 N 0 1 Y N N -30.497 -16.405 -2.735 -2.292 0.297 -0.003 N11 ZQC 16 ZQC C14 C13 C 0 1 Y N N -27.732 -12.296 -2.475 2.503 -0.274 -0.005 C14 ZQC 17 ZQC C16 C14 C 0 1 Y N N -27.751 -10.974 -4.459 4.867 -0.673 0.001 C16 ZQC 18 ZQC C18 C15 C 0 1 Y N N -26.887 -10.073 -2.383 4.016 1.587 -0.012 C18 ZQC 19 ZQC C19 C16 C 0 1 Y N N -27.191 -11.255 -1.741 2.732 1.106 -0.010 C19 ZQC 20 ZQC S20 S2 S 0 1 N N N -26.776 -8.423 -4.579 6.741 1.324 -0.000 S20 ZQC 21 ZQC O22 O1 O 0 1 N N N -27.898 -13.767 -0.645 0.926 -1.994 -0.000 O22 ZQC 22 ZQC H1 H1 H 0 1 N N N -29.057 -14.258 -3.583 0.239 1.018 -0.010 H1 ZQC 23 ZQC H2 H2 H 0 1 N N N -28.543 -12.952 -4.346 3.412 -2.225 0.002 H2 ZQC 24 ZQC H3 H3 H 0 1 N N N -26.248 -6.197 -3.803 7.522 -0.784 -0.862 H3 ZQC 25 ZQC H4 H4 H 0 1 N N N -27.405 -7.030 -2.709 8.803 0.081 0.021 H4 ZQC 26 ZQC H5 H5 H 0 1 N N N -25.661 -7.458 -2.666 7.517 -0.762 0.917 H5 ZQC 27 ZQC H6 H6 H 0 1 N N N -34.449 -20.414 -1.693 -6.048 3.491 0.005 H6 ZQC 28 ZQC H7 H7 H 0 1 N N N -34.780 -20.417 -4.160 -8.124 2.126 0.003 H7 ZQC 29 ZQC H8 H8 H 0 1 N N N -33.369 -18.955 -5.551 -7.958 -0.329 -0.004 H8 ZQC 30 ZQC H9 H9 H 0 1 N N N -32.659 -19.005 -0.758 -3.855 2.325 0.006 H9 ZQC 31 ZQC H10 H10 H 0 1 N N N -30.970 -18.236 -0.000 -4.201 -2.375 -0.003 H10 ZQC 32 ZQC H11 H11 H 0 1 N N N -27.961 -10.853 -5.512 5.704 -1.356 0.004 H11 ZQC 33 ZQC H12 H12 H 0 1 N N N -26.434 -9.255 -1.843 4.193 2.652 -0.011 H12 ZQC 34 ZQC H13 H13 H 0 1 N N N -27.010 -11.367 -0.682 1.898 1.792 -0.013 H13 ZQC 35 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal ZQC S20 C17 SING N N 1 ZQC S20 C21 SING N N 2 ZQC C03 N04 DOUB Y N 3 ZQC C03 C02 SING Y N 4 ZQC C16 C15 DOUB Y N 5 ZQC C16 C17 SING Y N 6 ZQC N04 C05 SING Y N 7 ZQC C15 C14 SING Y N 8 ZQC C17 C18 DOUB Y N 9 ZQC C02 C01 DOUB Y N 10 ZQC N11 C10 DOUB Y N 11 ZQC N11 C07 SING Y N 12 ZQC C05 C07 SING N N 13 ZQC C05 C06 DOUB Y N 14 ZQC N12 C10 SING N N 15 ZQC N12 C13 SING N N 16 ZQC C14 C13 SING N N 17 ZQC C14 C19 DOUB Y N 18 ZQC C18 C19 SING Y N 19 ZQC C01 C06 SING Y N 20 ZQC C10 S09 SING Y N 21 ZQC C07 C08 DOUB Y N 22 ZQC C13 O22 DOUB N N 23 ZQC C08 S09 SING Y N 24 ZQC N12 H1 SING N N 25 ZQC C15 H2 SING N N 26 ZQC C21 H3 SING N N 27 ZQC C21 H4 SING N N 28 ZQC C21 H5 SING N N 29 ZQC C01 H6 SING N N 30 ZQC C02 H7 SING N N 31 ZQC C03 H8 SING N N 32 ZQC C06 H9 SING N N 33 ZQC C08 H10 SING N N 34 ZQC C16 H11 SING N N 35 ZQC C18 H12 SING N N 36 ZQC C19 H13 SING N N 37 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor ZQC InChI InChI 1.03 "InChI=1S/C16H13N3OS2/c1-21-12-7-5-11(6-8-12)15(20)19-16-18-14(10-22-16)13-4-2-3-9-17-13/h2-10H,1H3,(H,18,19,20)" ZQC InChIKey InChI 1.03 NZGXQIAKLVEMPP-UHFFFAOYSA-N ZQC SMILES_CANONICAL CACTVS 3.385 "CSc1ccc(cc1)C(=O)Nc2scc(n2)c3ccccn3" ZQC SMILES CACTVS 3.385 "CSc1ccc(cc1)C(=O)Nc2scc(n2)c3ccccn3" ZQC SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CSc1ccc(cc1)C(=O)Nc2nc(cs2)c3ccccn3" ZQC SMILES "OpenEye OEToolkits" 2.0.6 "CSc1ccc(cc1)C(=O)Nc2nc(cs2)c3ccccn3" # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier ZQC "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "4-methylsulfanyl-~{N}-(4-pyridin-2-yl-1,3-thiazol-2-yl)benzamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site ZQC "Create component" 2017-01-28 EBI ZQC "Initial release" 2017-10-25 RCSB #