data_926 # _chem_comp.id 926 _chem_comp.name "6-{3-[(1-methyl-1H-imidazol-2-yl)sulfanyl]phenyl}pyridin-2(1H)-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H13 N3 O S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-07-03 _chem_comp.pdbx_modified_date 2013-07-19 _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 283.348 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 926 _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 4L3Q _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 926 O13 O13 O 0 1 N N N 38.191 17.660 58.180 -5.867 0.111 0.783 O13 926 1 926 C3 C3 C 0 1 N N N 37.962 17.521 59.398 -4.812 0.488 0.299 C3 926 2 926 N2 N2 N 0 1 N N N 38.870 16.816 60.196 -3.725 -0.304 0.359 N2 926 3 926 C1 C1 C 0 1 N N N 38.806 16.571 61.534 -2.536 0.103 -0.178 C1 926 4 926 C6 C6 C 0 1 N N N 37.714 17.085 62.245 -2.435 1.333 -0.790 C6 926 5 926 C5 C5 C 0 1 N N N 36.741 17.829 61.506 -3.555 2.166 -0.860 C5 926 6 926 C4 C4 C 0 1 N N N 36.797 18.067 60.113 -4.739 1.745 -0.324 C4 926 7 926 C10 C10 C 0 1 Y N N 39.940 15.745 62.079 -1.354 -0.781 -0.103 C10 926 8 926 C11 C11 C 0 1 Y N N 40.764 16.076 63.172 -1.451 -2.029 0.516 C11 926 9 926 C12 C12 C 0 1 Y N N 41.833 15.187 63.552 -0.345 -2.852 0.586 C12 926 10 926 C7 C7 C 0 1 Y N N 42.074 13.961 62.828 0.860 -2.446 0.044 C7 926 11 926 C8 C8 C 0 1 Y N N 41.220 13.637 61.722 0.967 -1.205 -0.575 C8 926 12 926 C9 C9 C 0 1 Y N N 40.176 14.530 61.386 -0.139 -0.373 -0.655 C9 926 13 926 S14 S14 S 0 1 N N N 41.263 12.196 60.663 2.506 -0.694 -1.263 S14 926 14 926 C15 C15 C 0 1 Y N N 42.703 11.216 61.050 3.151 0.237 0.087 C15 926 15 926 N19 N19 N 0 1 Y N N 42.789 10.342 62.142 4.303 0.962 0.077 N19 926 16 926 C18 C18 C 0 1 Y N N 44.028 9.765 62.122 4.433 1.528 1.324 C18 926 17 926 C20 C20 C 0 1 N N N 41.690 10.137 63.104 5.230 1.109 -1.048 C20 926 18 926 N16 N16 N 0 1 Y N N 43.889 11.170 60.354 2.598 0.356 1.272 N16 926 19 926 C17 C17 C 0 1 Y N N 44.706 10.273 61.024 3.369 1.136 2.046 C17 926 20 926 H1 H1 H 0 1 N N N 37.611 16.926 63.308 -1.494 1.652 -1.213 H1 926 21 926 H2 H2 H 0 1 N N N 35.903 18.238 62.051 -3.486 3.132 -1.337 H2 926 22 926 H3 H3 H 0 1 N N N 36.025 18.621 59.600 -5.613 2.377 -0.375 H3 926 23 926 H5 H5 H 0 1 N N N 40.596 16.990 63.722 -2.390 -2.349 0.941 H5 926 24 926 H6 H6 H 0 1 N N N 42.463 15.442 64.391 -0.422 -3.817 1.065 H6 926 25 926 H7 H7 H 0 1 N N N 42.880 13.302 63.113 1.722 -3.095 0.102 H7 926 26 926 H8 H8 H 0 1 N N N 39.527 14.274 60.562 -0.059 0.591 -1.135 H8 926 27 926 H9 H9 H 0 1 N N N 44.409 9.045 62.831 5.238 2.166 1.660 H9 926 28 926 H10 H10 H 0 1 N N N 42.000 9.407 63.866 4.938 1.971 -1.648 H10 926 29 926 H11 H11 H 0 1 N N N 41.446 11.093 63.590 6.241 1.255 -0.669 H11 926 30 926 H12 H12 H 0 1 N N N 40.804 9.759 62.573 5.199 0.210 -1.664 H12 926 31 926 H13 H13 H 0 1 N N N 45.713 10.011 60.736 3.165 1.409 3.071 H13 926 32 926 H14 H14 H 0 1 N N N 39.669 16.444 59.723 -3.787 -1.172 0.789 H14 926 33 # 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 926 O13 C3 DOUB N N 1 926 C3 C4 SING N N 2 926 C3 N2 SING N N 3 926 C4 C5 DOUB N N 4 926 N2 C1 SING N N 5 926 N16 C17 SING Y N 6 926 N16 C15 DOUB Y N 7 926 S14 C15 SING N N 8 926 S14 C8 SING N N 9 926 C17 C18 DOUB Y N 10 926 C15 N19 SING Y N 11 926 C9 C8 DOUB Y N 12 926 C9 C10 SING Y N 13 926 C5 C6 SING N N 14 926 C1 C10 SING N N 15 926 C1 C6 DOUB N N 16 926 C8 C7 SING Y N 17 926 C10 C11 DOUB Y N 18 926 C18 N19 SING Y N 19 926 N19 C20 SING N N 20 926 C7 C12 DOUB Y N 21 926 C11 C12 SING Y N 22 926 C6 H1 SING N N 23 926 C5 H2 SING N N 24 926 C4 H3 SING N N 25 926 C11 H5 SING N N 26 926 C12 H6 SING N N 27 926 C7 H7 SING N N 28 926 C9 H8 SING N N 29 926 C18 H9 SING N N 30 926 C20 H10 SING N N 31 926 C20 H11 SING N N 32 926 C20 H12 SING N N 33 926 C17 H13 SING N N 34 926 N2 H14 SING N N 35 # 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 926 SMILES ACDLabs 12.01 "O=C1C=CC=C(N1)c3cc(Sc2nccn2C)ccc3" 926 InChI InChI 1.03 "InChI=1S/C15H13N3OS/c1-18-9-8-16-15(18)20-12-5-2-4-11(10-12)13-6-3-7-14(19)17-13/h2-10H,1H3,(H,17,19)" 926 InChIKey InChI 1.03 YYWBGPHQPMDZEM-UHFFFAOYSA-N 926 SMILES_CANONICAL CACTVS 3.385 "Cn1ccnc1Sc2cccc(c2)C3=CC=CC(=O)N3" 926 SMILES CACTVS 3.385 "Cn1ccnc1Sc2cccc(c2)C3=CC=CC(=O)N3" 926 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cn1ccnc1Sc2cccc(c2)C3=CC=CC(=O)N3" 926 SMILES "OpenEye OEToolkits" 1.7.6 "Cn1ccnc1Sc2cccc(c2)C3=CC=CC(=O)N3" # 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 926 "SYSTEMATIC NAME" ACDLabs 12.01 "6-{3-[(1-methyl-1H-imidazol-2-yl)sulfanyl]phenyl}pyridin-2(1H)-one" 926 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "6-[3-(1-methylimidazol-2-yl)sulfanylphenyl]-1H-pyridin-2-one" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 926 "Create component" 2013-07-03 RCSB 926 "Initial release" 2013-07-24 RCSB #