data_C1V # _chem_comp.id C1V _chem_comp.name "3-[4-(2-hydroxyphenyl)phenyl]-4-oxidanyl-6-oxidanylidene-7H-thieno[2,3-b]pyridine-5-carbonitrile" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H12 N2 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-11-14 _chem_comp.pdbx_modified_date 2014-09-05 _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 360.386 _chem_comp.one_letter_code ? _chem_comp.three_letter_code C1V _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 4CFF _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 C1V OAD OAD O 0 1 N N N -60.962 -15.040 145.259 -1.120 1.535 0.103 OAD C1V 1 C1V CAT CAT C 0 1 N N N -59.852 -14.559 145.968 -2.312 0.899 0.052 CAT C1V 2 C1V CAZ CAZ C 0 1 Y N N -58.778 -13.862 145.306 -2.365 -0.523 0.020 CAZ C1V 3 C1V CAU CAU C 0 1 N N N -59.734 -14.740 147.385 -3.501 1.631 0.035 CAU C1V 4 C1V CAE CAE C 0 1 N N N -60.740 -15.444 148.277 -3.471 3.062 0.071 CAE C1V 5 C1V NAA NAA N 0 1 N N N -61.445 -15.961 149.011 -3.448 4.197 0.100 NAA C1V 6 C1V CAX CAX C 0 1 N N N -58.602 -14.238 148.033 -4.736 0.941 -0.019 CAX C1V 7 C1V OAB OAB O 0 1 N N N -58.481 -14.413 149.419 -5.781 1.568 -0.035 OAB C1V 8 C1V NAO NAO N 0 1 N N N -57.647 -13.604 147.373 -4.759 -0.400 -0.053 NAO C1V 9 C1V CAY CAY C 0 1 Y N N -57.692 -13.399 146.052 -3.599 -1.146 -0.032 CAY C1V 10 C1V SAP SAP S 0 1 Y N N -56.618 -12.629 144.981 -3.388 -2.894 -0.062 SAP C1V 11 C1V CAN CAN C 0 1 Y N N -57.475 -12.846 143.543 -1.642 -2.757 -0.003 CAN C1V 12 C1V CAW CAW C 0 1 Y N N -58.654 -13.536 143.845 -1.262 -1.482 0.035 CAW C1V 13 C1V CAS CAS C 0 1 Y N N -59.650 -13.891 142.711 0.159 -1.069 0.088 CAS C1V 14 C1V CAL CAL C 0 1 Y N N -59.287 -14.869 141.790 1.017 -1.639 1.030 CAL C1V 15 C1V CAJ CAJ C 0 1 Y N N -60.147 -15.205 140.741 2.339 -1.255 1.079 CAJ C1V 16 C1V CAK CAK C 0 1 Y N N -60.865 -13.231 142.578 0.643 -0.114 -0.808 CAK C1V 17 C1V CAI CAI C 0 1 Y N N -61.734 -13.571 141.528 1.964 0.269 -0.758 CAI C1V 18 C1V CAR CAR C 0 1 Y N N -61.376 -14.558 140.619 2.820 -0.296 0.187 CAR C1V 19 C1V CAV CAV C 0 1 Y N N -62.326 -14.928 139.453 4.243 0.118 0.241 CAV C1V 20 C1V CAM CAM C 0 1 Y N N -62.714 -13.923 138.585 4.819 0.490 1.454 CAM C1V 21 C1V CAG CAG C 0 1 Y N N -63.561 -14.206 137.525 6.143 0.873 1.498 CAG C1V 22 C1V CAF CAF C 0 1 Y N N -64.017 -15.503 137.331 6.903 0.891 0.341 CAF C1V 23 C1V CAH CAH C 0 1 Y N N -63.624 -16.511 138.199 6.342 0.524 -0.867 CAH C1V 24 C1V CAQ CAQ C 0 1 Y N N -62.781 -16.229 139.259 5.014 0.131 -0.926 CAQ C1V 25 C1V OAC OAC O 0 1 N N N -62.390 -17.270 140.135 4.463 -0.236 -2.112 OAC C1V 26 C1V HAD HAD H 0 1 N N N -61.561 -15.468 145.860 -1.190 2.499 0.121 HAD C1V 27 C1V HAO HAO H 0 1 N N N -56.858 -13.263 147.884 -5.614 -0.856 -0.090 HAO C1V 28 C1V HAN HAN H 0 1 N N N -57.168 -12.511 142.563 -0.962 -3.596 0.001 HAN C1V 29 C1V HAL HAL H 0 1 N N N -58.336 -15.371 141.886 0.645 -2.381 1.720 HAL C1V 30 C1V HAK HAK H 0 1 N N N -61.141 -12.458 143.280 -0.020 0.323 -1.540 HAK C1V 31 C1V HAJ HAJ H 0 1 N N N -59.861 -15.963 140.027 3.003 -1.696 1.808 HAJ C1V 32 C1V HAI HAI H 0 1 N N N -62.682 -13.064 141.427 2.338 1.008 -1.452 HAI C1V 33 C1V HAM HAM H 0 1 N N N -62.356 -12.915 138.734 4.229 0.478 2.358 HAM C1V 34 C1V HAG HAG H 0 1 N N N -63.866 -13.419 136.851 6.589 1.161 2.438 HAG C1V 35 C1V HAF HAF H 0 1 N N N -64.677 -15.727 136.506 7.939 1.193 0.383 HAF C1V 36 C1V HAH HAH H 0 1 N N N -63.978 -17.520 138.047 6.940 0.539 -1.767 HAH C1V 37 C1V HAC HAC H 0 1 N N N -62.790 -18.086 139.857 4.066 0.496 -2.604 HAC C1V 38 # 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 C1V OAD CAT SING N N 1 C1V CAT CAZ SING N N 2 C1V CAT CAU DOUB N N 3 C1V CAZ CAY DOUB Y N 4 C1V CAZ CAW SING Y N 5 C1V CAU CAE SING N N 6 C1V CAU CAX SING N N 7 C1V CAE NAA TRIP N N 8 C1V CAX OAB DOUB N N 9 C1V CAX NAO SING N N 10 C1V NAO CAY SING N N 11 C1V CAY SAP SING Y N 12 C1V SAP CAN SING Y N 13 C1V CAN CAW DOUB Y N 14 C1V CAW CAS SING N N 15 C1V CAS CAL SING Y N 16 C1V CAS CAK DOUB Y N 17 C1V CAL CAJ DOUB Y N 18 C1V CAJ CAR SING Y N 19 C1V CAK CAI SING Y N 20 C1V CAI CAR DOUB Y N 21 C1V CAR CAV SING N N 22 C1V CAV CAM SING Y N 23 C1V CAV CAQ DOUB Y N 24 C1V CAM CAG DOUB Y N 25 C1V CAG CAF SING Y N 26 C1V CAF CAH DOUB Y N 27 C1V CAH CAQ SING Y N 28 C1V CAQ OAC SING N N 29 C1V OAD HAD SING N N 30 C1V NAO HAO SING N N 31 C1V CAN HAN SING N N 32 C1V CAL HAL SING N N 33 C1V CAK HAK SING N N 34 C1V CAJ HAJ SING N N 35 C1V CAI HAI SING N N 36 C1V CAM HAM SING N N 37 C1V CAG HAG SING N N 38 C1V CAF HAF SING N N 39 C1V CAH HAH SING N N 40 C1V OAC HAC SING N N 41 # 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 C1V SMILES ACDLabs 12.01 "N#CC4=C(O)c1c(scc1c3ccc(c2ccccc2O)cc3)NC4=O" C1V InChI InChI 1.03 "InChI=1S/C20H12N2O3S/c21-9-14-18(24)17-15(10-26-20(17)22-19(14)25)12-7-5-11(6-8-12)13-3-1-2-4-16(13)23/h1-8,10,23H,(H2,22,24,25)" C1V InChIKey InChI 1.03 CTESJDQKVOEUOY-UHFFFAOYSA-N C1V SMILES_CANONICAL CACTVS 3.385 "Oc1ccccc1c2ccc(cc2)c3csc4NC(=O)C(=C(O)c34)C#N" C1V SMILES CACTVS 3.385 "Oc1ccccc1c2ccc(cc2)c3csc4NC(=O)C(=C(O)c34)C#N" C1V SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1ccc(c(c1)c2ccc(cc2)c3csc4c3C(=C(C(=O)N4)C#N)O)O" C1V SMILES "OpenEye OEToolkits" 1.9.2 "c1ccc(c(c1)c2ccc(cc2)c3csc4c3C(=C(C(=O)N4)C#N)O)O" # 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 C1V "SYSTEMATIC NAME" ACDLabs 12.01 "4-hydroxy-3-(2'-hydroxybiphenyl-4-yl)-6-oxo-6,7-dihydrothieno[2,3-b]pyridine-5-carbonitrile" C1V "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "3-[4-(2-hydroxyphenyl)phenyl]-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 C1V "Create component" 2013-11-14 EBI C1V "Initial release" 2013-12-25 RCSB C1V "Modify descriptor" 2014-09-05 RCSB #