data_32H # _chem_comp.id 32H _chem_comp.name "2-bromo-3-(4-bromophenyl)-4-hydroxy-6-oxo-6,7-dihydrothieno[2,3-b]pyridine-5-carbonitrile" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H6 Br2 N2 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms Br2-A769662core _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-05-23 _chem_comp.pdbx_modified_date 2021-03-01 _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 426.083 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 32H _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 4QFS _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 32H C4 C4 C 0 1 Y N N 47.202 -82.291 -40.489 2.355 0.984 -1.079 C4 32H 1 32H N2 N2 N 0 1 N N N 40.041 -82.332 -39.297 -3.343 4.835 0.089 N2 32H 2 32H C7 C7 C 0 1 Y N N 45.245 -79.220 -39.519 -0.828 -0.706 -0.012 C7 32H 3 32H C6 C6 C 0 1 Y N N 46.257 -80.304 -39.504 0.568 -0.209 -0.007 C6 32H 4 32H C9 C9 C 0 1 N N N 42.920 -80.481 -39.461 -2.016 1.609 0.030 C9 32H 5 32H C13 C13 C 0 1 Y N N 45.607 -77.936 -39.589 -1.132 -2.001 -0.028 C13 32H 6 32H C8 C8 C 0 1 Y N N 43.799 -79.336 -39.511 -1.986 0.187 0.006 C8 32H 7 32H C1 C1 C 0 1 Y N N 47.309 -80.282 -38.593 1.401 -0.473 1.080 C1 32H 8 32H C2 C2 C 0 1 Y N N 48.308 -81.237 -38.640 2.701 -0.009 1.079 C2 32H 9 32H C3 C3 C 0 1 Y N N 48.245 -82.224 -39.595 3.178 0.718 0.002 C3 32H 10 32H C5 C5 C 0 1 Y N N 46.209 -81.330 -40.440 1.054 0.524 -1.089 C5 32H 11 32H C10 C10 C 0 1 N N N 41.556 -80.254 -39.459 -3.246 2.269 0.044 C10 32H 12 32H C11 C11 C 0 1 N N N 40.944 -78.933 -39.518 -4.439 1.508 0.034 C11 32H 13 32H O1 O1 O 0 1 N N N 39.740 -78.694 -39.488 -5.520 2.072 0.047 O1 32H 14 32H N1 N1 N 0 1 N N N 41.840 -77.888 -39.582 -4.384 0.168 0.011 N1 32H 15 32H C12 C12 C 0 1 Y N N 43.192 -78.091 -39.575 -3.182 -0.509 -0.003 C12 32H 16 32H S1 S1 S 0 1 Y N N 44.324 -76.808 -39.655 -2.868 -2.242 -0.022 S1 32H 17 32H BR1 BR1 BR 0 0 N N N 47.328 -77.225 -39.623 0.141 -3.399 -0.054 BR1 32H 18 32H C14 C14 C 0 1 N N N 40.682 -81.385 -39.371 -3.300 3.700 0.069 C14 32H 19 32H O2 O2 O 0 1 N N N 43.470 -81.709 -39.431 -0.863 2.315 0.039 O2 32H 20 32H BR2 BR2 BR 0 0 N N N 49.639 -83.502 -39.702 4.959 1.352 0.009 BR2 32H 21 32H H1 H1 H 0 1 N N N 47.159 -83.085 -41.220 2.731 1.556 -1.915 H1 32H 22 32H H2 H2 H 0 1 N N N 47.346 -79.509 -37.840 1.030 -1.040 1.921 H2 32H 23 32H H3 H3 H 0 1 N N N 49.127 -81.208 -37.936 3.346 -0.213 1.920 H3 32H 24 32H H4 H4 H 0 1 N N N 45.386 -81.377 -41.138 0.414 0.732 -1.933 H4 32H 25 32H H5 H5 H 0 1 N N N 41.491 -76.953 -39.635 -5.211 -0.339 0.005 H5 32H 26 32H H6 H6 H 0 1 N N N 42.782 -82.364 -39.399 -0.988 3.273 0.056 H6 32H 27 # # 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 32H C4 C5 DOUB Y N 1 32H C4 C3 SING Y N 2 32H C5 C6 SING Y N 3 32H BR2 C3 SING N N 4 32H S1 C13 SING Y N 5 32H S1 C12 SING Y N 6 32H BR1 C13 SING N N 7 32H C3 C2 DOUB Y N 8 32H C13 C7 DOUB Y N 9 32H N1 C12 SING N N 10 32H N1 C11 SING N N 11 32H C12 C8 DOUB Y N 12 32H C7 C8 SING Y N 13 32H C7 C6 SING N N 14 32H C11 O1 DOUB N N 15 32H C11 C10 SING N N 16 32H C8 C9 SING N N 17 32H C6 C1 DOUB Y N 18 32H C9 C10 DOUB N N 19 32H C9 O2 SING N N 20 32H C10 C14 SING N N 21 32H C14 N2 TRIP N N 22 32H C2 C1 SING Y N 23 32H C4 H1 SING N N 24 32H C1 H2 SING N N 25 32H C2 H3 SING N N 26 32H C5 H4 SING N N 27 32H N1 H5 SING N N 28 32H O2 H6 SING N N 29 # # 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 32H SMILES ACDLabs 12.01 "Brc3ccc(c1c2C(O)=C(C#N)C(=O)Nc2sc1Br)cc3" 32H InChI InChI 1.03 "InChI=1S/C14H6Br2N2O2S/c15-7-3-1-6(2-4-7)9-10-11(19)8(5-17)13(20)18-14(10)21-12(9)16/h1-4H,(H2,18,19,20)" 32H InChIKey InChI 1.03 BLJQBTCHXOTSEZ-UHFFFAOYSA-N 32H SMILES_CANONICAL CACTVS 3.385 "OC1=C(C#N)C(=O)Nc2sc(Br)c(c3ccc(Br)cc3)c12" 32H SMILES CACTVS 3.385 "OC1=C(C#N)C(=O)Nc2sc(Br)c(c3ccc(Br)cc3)c12" 32H SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(ccc1c2c3c(sc2Br)NC(=O)C(=C3O)C#N)Br" 32H SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(ccc1c2c3c(sc2Br)NC(=O)C(=C3O)C#N)Br" # # 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 32H "SYSTEMATIC NAME" ACDLabs 12.01 "2-bromo-3-(4-bromophenyl)-4-hydroxy-6-oxo-6,7-dihydrothieno[2,3-b]pyridine-5-carbonitrile" 32H "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-bromanyl-3-(4-bromophenyl)-4-oxidanyl-6-oxidanylidene-7H-thieno[2,3-b]pyridine-5-carbonitrile" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 32H "Create component" 2014-05-23 RCSB 32H "Modify synonyms" 2014-07-07 RCSB 32H "Initial release" 2014-08-06 RCSB 32H "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 32H _pdbx_chem_comp_synonyms.name Br2-A769662core _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##