data_K7G # _chem_comp.id K7G _chem_comp.name thiapronil _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H11 Cl N2 O S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "(2Z)-3-(2-chlorophenyl)-3-oxo-2-(4-phenyl-1,3-thiazol-2(3H)-ylidene)propanenitrile" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-11-05 _chem_comp.pdbx_modified_date 2021-03-13 _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 338.811 _chem_comp.one_letter_code ? _chem_comp.three_letter_code K7G _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 6MYR _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # # 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 K7G C01 C1 C 0 1 Y N N 12.330 28.781 85.963 -3.296 -0.268 0.428 C01 K7G 1 K7G C02 C2 C 0 1 Y N N 11.737 29.602 86.911 -3.853 0.360 -0.688 C02 K7G 2 K7G C03 C3 C 0 1 Y N N 10.356 29.726 86.941 -5.129 0.883 -0.616 C03 K7G 3 K7G C04 C4 C 0 1 Y N N 9.569 29.045 86.033 -5.854 0.786 0.557 C04 K7G 4 K7G C05 C5 C 0 1 Y N N 10.165 28.231 85.081 -5.308 0.164 1.666 C05 K7G 5 K7G C06 C6 C 0 1 Y N N 11.542 28.107 85.041 -4.035 -0.363 1.609 C06 K7G 6 K7G C08 C7 C 0 1 N N N 13.851 28.649 85.923 -1.932 -0.836 0.357 C08 K7G 7 K7G C09 C8 C 0 1 N N N 14.527 27.279 86.021 -0.808 0.018 0.402 C09 K7G 8 K7G C10 C9 C 0 1 N N N 13.655 26.036 86.173 -0.983 1.420 0.634 C10 K7G 9 K7G C12 C10 C 0 1 N N N 15.821 27.118 85.807 0.485 -0.509 0.220 C12 K7G 10 K7G C14 C11 C 0 1 N N N 18.317 27.289 85.251 2.646 -1.863 -0.149 C14 K7G 11 K7G C15 C12 C 0 1 N N N 17.834 26.016 85.655 2.796 -0.542 0.035 C15 K7G 12 K7G C17 C13 C 0 1 Y N N 18.765 24.804 85.771 4.128 0.101 0.030 C17 K7G 13 K7G C18 C14 C 0 1 Y N N 18.654 23.947 86.852 5.276 -0.668 -0.169 C18 K7G 14 K7G C19 C15 C 0 1 Y N N 19.499 22.855 86.973 6.515 -0.063 -0.173 C19 K7G 15 K7G C20 C16 C 0 1 Y N N 20.465 22.631 86.005 6.622 1.303 0.021 C20 K7G 16 K7G C21 C17 C 0 1 Y N N 20.585 23.493 84.921 5.489 2.071 0.219 C21 K7G 17 K7G C22 C18 C 0 1 Y N N 19.738 24.585 84.806 4.242 1.478 0.219 C22 K7G 18 K7G N11 N1 N 0 1 N N N 13.002 25.117 86.288 -1.122 2.533 0.818 N11 K7G 19 K7G N16 N2 N 0 1 N N N 16.490 25.983 85.943 1.652 0.175 0.235 N16 K7G 20 K7G O23 O1 O 0 1 N N N 14.488 29.637 85.812 -1.778 -2.042 0.260 O23 K7G 21 K7G S13 S1 S 0 1 N N N 16.932 28.270 85.300 0.900 -2.156 -0.061 S13 K7G 22 K7G CL7 CL1 CL 0 0 N N N 12.734 30.492 88.107 -2.943 0.484 -2.162 CL7 K7G 23 K7G H1 H1 H 0 1 N N N 9.892 30.361 87.681 -5.562 1.370 -1.478 H1 K7G 24 K7G H2 H2 H 0 1 N N N 8.494 29.146 86.064 -6.852 1.197 0.608 H2 K7G 25 K7G H3 H3 H 0 1 N N N 9.554 27.694 84.371 -5.880 0.092 2.580 H3 K7G 26 K7G H4 H4 H 0 1 N N N 12.005 27.484 84.290 -3.610 -0.848 2.475 H4 K7G 27 K7G H6 H6 H 0 1 N N N 19.324 27.567 84.978 3.424 -2.593 -0.318 H6 K7G 28 K7G H7 H7 H 0 1 N N N 17.904 24.130 87.607 5.194 -1.734 -0.319 H7 K7G 29 K7G H8 H8 H 0 1 N N N 19.405 22.184 87.814 7.404 -0.656 -0.326 H8 K7G 30 K7G H9 H9 H 0 1 N N N 21.128 21.783 86.093 7.595 1.772 0.017 H9 K7G 31 K7G H10 H10 H 0 1 N N N 21.338 23.312 84.168 5.579 3.136 0.370 H10 K7G 32 K7G H11 H11 H 0 1 N N N 19.835 25.262 83.970 3.358 2.079 0.374 H11 K7G 33 K7G H5 H5 H 0 1 N N N 16.039 25.142 86.241 1.675 1.134 0.382 H5 K7G 34 # # 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 K7G C22 C21 DOUB Y N 1 K7G C22 C17 SING Y N 2 K7G C21 C20 SING Y N 3 K7G C06 C05 DOUB Y N 4 K7G C06 C01 SING Y N 5 K7G C05 C04 SING Y N 6 K7G C14 S13 SING N N 7 K7G C14 C15 DOUB N N 8 K7G S13 C12 SING N N 9 K7G C15 C17 SING N N 10 K7G C15 N16 SING N N 11 K7G C17 C18 DOUB Y N 12 K7G C12 N16 SING N N 13 K7G C12 C09 DOUB N Z 14 K7G O23 C08 DOUB N N 15 K7G C08 C01 SING N N 16 K7G C08 C09 SING N N 17 K7G C01 C02 DOUB Y N 18 K7G C20 C19 DOUB Y N 19 K7G C09 C10 SING N N 20 K7G C04 C03 DOUB Y N 21 K7G C10 N11 TRIP N N 22 K7G C18 C19 SING Y N 23 K7G C02 C03 SING Y N 24 K7G C02 CL7 SING N N 25 K7G C03 H1 SING N N 26 K7G C04 H2 SING N N 27 K7G C05 H3 SING N N 28 K7G C06 H4 SING N N 29 K7G C14 H6 SING N N 30 K7G C18 H7 SING N N 31 K7G C19 H8 SING N N 32 K7G C20 H9 SING N N 33 K7G C21 H10 SING N N 34 K7G C22 H11 SING N N 35 K7G N16 H5 SING N N 36 # # 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 K7G SMILES ACDLabs 12.01 "c1(c(cccc1)Cl)C(/C(C#N)=C2/NC(=CS2)c3ccccc3)=O" K7G InChI InChI 1.03 "InChI=1S/C18H11ClN2OS/c19-15-9-5-4-8-13(15)17(22)14(10-20)18-21-16(11-23-18)12-6-2-1-3-7-12/h1-9,11,21H/b18-14-" K7G InChIKey InChI 1.03 VBXLZVRONLPCMO-JXAWBTAJSA-N K7G SMILES_CANONICAL CACTVS 3.385 "Clc1ccccc1C(=O)/C(C#N)=C2/NC(=CS2)c3ccccc3" K7G SMILES CACTVS 3.385 "Clc1ccccc1C(=O)C(C#N)=C2NC(=CS2)c3ccccc3" K7G SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)C2=CS/C(=C(/C#N)\C(=O)c3ccccc3Cl)/N2" K7G SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)C2=CSC(=C(C#N)C(=O)c3ccccc3Cl)N2" # # 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 K7G "SYSTEMATIC NAME" ACDLabs 12.01 "(2Z)-3-(2-chlorophenyl)-3-oxo-2-(4-phenyl-1,3-thiazol-2(3H)-ylidene)propanenitrile" K7G "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{Z})-3-(2-chlorophenyl)-3-oxidanylidene-2-(4-phenyl-3~{H}-1,3-thiazol-2-ylidene)propanenitrile" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site K7G "Create component" 2018-11-05 RCSB K7G "Initial release" 2019-10-16 RCSB K7G "Modify synonyms" 2021-03-13 RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id K7G _pdbx_chem_comp_synonyms.name "(2Z)-3-(2-chlorophenyl)-3-oxo-2-(4-phenyl-1,3-thiazol-2(3H)-ylidene)propanenitrile" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? ##