data_32J # _chem_comp.id 32J _chem_comp.name "2-chloro-4-hydroxy-3-(2'-hydroxybiphenyl-4-yl)-6-oxo-6,7-dihydrothieno[2,3-b]pyridine-5-carbonitrile" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H11 Cl N2 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms Cl-A769662 _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 394.831 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 32J _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 4QFR _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 32J C4 C4 C 0 1 N N N 42.212 -80.834 -39.317 3.315 2.072 0.104 C4 32J 1 32J N2 N2 N 0 1 N N N 40.617 -82.814 -38.908 3.121 4.629 0.226 N2 32J 2 32J C7 C7 C 0 1 Y N N 46.238 -78.540 -39.494 1.698 -2.408 -0.099 C7 32J 3 32J C6 C6 C 0 1 Y N N 45.914 -79.809 -39.368 1.248 -1.155 -0.037 C6 32J 4 32J C9 C9 C 0 1 Y N N 46.838 -81.982 -40.171 -0.983 -1.212 1.070 C9 32J 5 32J C13 C13 C 0 1 Y N N 48.103 -80.733 -38.574 -0.765 -0.114 -1.073 C13 32J 6 32J C20 C20 C 0 1 N N N 41.301 -81.915 -39.095 3.207 3.498 0.172 C20 32J 7 32J C8 C8 C 0 1 Y N N 46.956 -80.866 -39.353 -0.194 -0.821 -0.013 C8 32J 8 32J C18 C18 C 0 1 Y N N 51.319 -85.643 -38.419 -6.121 1.731 -0.182 C18 32J 9 32J C16 C16 C 0 1 Y N N 51.362 -85.398 -40.795 -6.626 -0.556 0.340 C16 32J 10 32J C19 C19 C 0 1 Y N N 50.455 -84.557 -38.319 -4.769 1.432 -0.205 C19 32J 11 32J C1 C1 C 0 1 Y N N 44.470 -79.943 -39.377 2.299 -0.139 0.005 C1 32J 12 32J C2 C2 C 0 1 Y N N 43.867 -78.704 -39.549 3.565 -0.694 -0.028 C2 32J 13 32J N1 N1 N 0 1 N N N 42.522 -78.491 -39.642 4.683 0.114 0.016 N1 32J 14 32J C3 C3 C 0 1 N N N 41.621 -79.526 -39.550 4.586 1.451 0.074 C3 32J 15 32J C5 C5 C 0 1 N N N 43.582 -81.083 -39.241 2.167 1.276 0.073 C5 32J 16 32J S1 S1 S 0 1 Y N N 44.971 -77.399 -39.658 3.450 -2.449 -0.110 S1 32J 17 32J C10 C10 C 0 1 Y N N 47.833 -82.939 -40.205 -2.326 -0.906 1.089 C10 32J 18 32J C11 C11 C 0 1 Y N N 48.988 -82.810 -39.440 -2.897 -0.205 0.027 C11 32J 19 32J C12 C12 C 0 1 Y N N 49.108 -81.681 -38.633 -2.108 0.187 -1.055 C12 32J 20 32J C14 C14 C 0 1 Y N N 50.037 -83.867 -39.468 -4.342 0.124 0.048 C14 32J 21 32J C15 C15 C 0 1 Y N N 50.525 -84.297 -40.701 -5.282 -0.868 0.321 C15 32J 22 32J C17 C17 C 0 1 Y N N 51.758 -86.066 -39.659 -7.045 0.740 0.094 C17 32J 23 32J O1 O1 O 0 1 N N N 50.023 -84.229 -37.079 -3.860 2.406 -0.472 O1 32J 24 32J O2 O2 O 0 1 N N N 44.115 -82.315 -39.048 0.942 1.846 0.106 O2 32J 25 32J O3 O3 O 0 1 N N N 40.427 -79.301 -39.702 5.596 2.133 0.101 O3 32J 26 32J CL1 CL1 CL 0 0 N N N 47.788 -77.860 -39.500 0.683 -3.814 -0.159 CL1 32J 27 32J H1 H1 H 0 1 N N N 45.959 -82.103 -40.787 -0.542 -1.759 1.890 H1 32J 28 32J H2 H2 H 0 1 N N N 48.208 -79.882 -37.918 -0.154 0.189 -1.911 H2 32J 29 32J H3 H3 H 0 1 N N N 51.647 -86.156 -37.527 -6.455 2.739 -0.377 H3 32J 30 32J H4 H4 H 0 1 N N N 51.704 -85.733 -41.763 -7.354 -1.326 0.551 H4 32J 31 32J H5 H5 H 0 1 N N N 42.184 -77.560 -39.780 5.562 -0.296 -0.004 H5 32J 32 32J H6 H6 H 0 1 N N N 47.712 -83.805 -40.838 -2.936 -1.208 1.927 H6 32J 33 32J H7 H7 H 0 1 N N N 50.002 -81.544 -38.043 -2.551 0.730 -1.877 H7 32J 34 32J H8 H8 H 0 1 N N N 50.246 -83.764 -41.598 -4.959 -1.880 0.513 H8 32J 35 32J H9 H9 H 0 1 N N N 52.412 -86.922 -39.737 -8.098 0.977 0.110 H9 32J 36 32J H10 H10 H 0 1 N N N 50.419 -84.811 -36.441 -3.542 2.873 0.313 H10 32J 37 32J H11 H11 H 0 1 N N N 43.417 -82.955 -38.978 0.958 2.812 0.152 H11 32J 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 32J C16 C15 DOUB Y N 1 32J C16 C17 SING Y N 2 32J C15 C14 SING Y N 3 32J C10 C9 DOUB Y N 4 32J C10 C11 SING Y N 5 32J C9 C8 SING Y N 6 32J O3 C3 DOUB N N 7 32J C17 C18 DOUB Y N 8 32J S1 C2 SING Y N 9 32J S1 C7 SING Y N 10 32J N1 C3 SING N N 11 32J N1 C2 SING N N 12 32J C3 C4 SING N N 13 32J C2 C1 DOUB Y N 14 32J CL1 C7 SING N N 15 32J C7 C6 DOUB Y N 16 32J C14 C11 SING N N 17 32J C14 C19 DOUB Y N 18 32J C11 C12 DOUB Y N 19 32J C1 C6 SING Y N 20 32J C1 C5 SING N N 21 32J C6 C8 SING N N 22 32J C8 C13 DOUB Y N 23 32J C4 C5 DOUB N N 24 32J C4 C20 SING N N 25 32J C5 O2 SING N N 26 32J C20 N2 TRIP N N 27 32J C12 C13 SING Y N 28 32J C18 C19 SING Y N 29 32J C19 O1 SING N N 30 32J C9 H1 SING N N 31 32J C13 H2 SING N N 32 32J C18 H3 SING N N 33 32J C16 H4 SING N N 34 32J N1 H5 SING N N 35 32J C10 H6 SING N N 36 32J C12 H7 SING N N 37 32J C15 H8 SING N N 38 32J C17 H9 SING N N 39 32J O1 H10 SING N N 40 32J O2 H11 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 32J SMILES ACDLabs 12.01 "N#CC4=C(O)c1c(sc(Cl)c1c3ccc(c2ccccc2O)cc3)NC4=O" 32J InChI InChI 1.03 "InChI=1S/C20H11ClN2O3S/c21-18-15(16-17(25)13(9-22)19(26)23-20(16)27-18)11-7-5-10(6-8-11)12-3-1-2-4-14(12)24/h1-8,24H,(H2,23,25,26)" 32J InChIKey InChI 1.03 JGMADXMPAZATOC-UHFFFAOYSA-N 32J SMILES_CANONICAL CACTVS 3.385 "Oc1ccccc1c2ccc(cc2)c3c(Cl)sc4NC(=O)C(=C(O)c34)C#N" 32J SMILES CACTVS 3.385 "Oc1ccccc1c2ccc(cc2)c3c(Cl)sc4NC(=O)C(=C(O)c34)C#N" 32J SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc(c(c1)c2ccc(cc2)c3c4c(sc3Cl)NC(=O)C(=C4O)C#N)O" 32J SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc(c(c1)c2ccc(cc2)c3c4c(sc3Cl)NC(=O)C(=C4O)C#N)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 32J "SYSTEMATIC NAME" ACDLabs 12.01 "2-chloro-4-hydroxy-3-(2'-hydroxybiphenyl-4-yl)-6-oxo-6,7-dihydrothieno[2,3-b]pyridine-5-carbonitrile" 32J "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-chloranyl-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 32J "Create component" 2014-05-23 RCSB 32J "Modify synonyms" 2014-06-26 RCSB 32J "Initial release" 2014-08-06 RCSB 32J "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 32J _pdbx_chem_comp_synonyms.name Cl-A769662 _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##