data_NR9 # _chem_comp.id NR9 _chem_comp.name "(5Z)-5-(quinolin-6-ylmethylidene)-2-[(thiophen-2-ylmethyl)amino]-1,3-thiazol-4(5H)-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H13 N3 O S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-07-02 _chem_comp.pdbx_modified_date 2011-06-04 _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 351.445 _chem_comp.one_letter_code ? _chem_comp.three_letter_code NR9 _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 3NR9 _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 NR9 CAA CAA C 0 1 Y N N 72.249 -26.544 45.407 4.487 1.578 -0.584 CAA NR9 1 NR9 CAB CAB C 0 1 Y N N 70.920 -26.394 45.744 3.212 1.245 -0.084 CAB NR9 2 NR9 CAC CAC C 0 1 Y N N 70.437 -25.166 46.137 2.934 -0.056 0.317 CAC NR9 3 NR9 CAD CAD C 0 1 Y N N 73.133 -25.472 45.448 5.463 0.642 -0.682 CAD NR9 4 NR9 CAE CAE C 0 1 Y N N 72.655 -24.238 45.842 5.213 -0.686 -0.284 CAE NR9 5 NR9 CAF CAF C 0 1 Y N N 71.314 -24.091 46.179 3.934 -1.033 0.221 CAF NR9 6 NR9 NAG NAG N 0 1 Y N N 73.498 -23.205 45.875 6.165 -1.618 -0.376 NAG NR9 7 NR9 CAH CAH C 0 1 Y N N 73.068 -22.013 46.233 5.945 -2.858 -0.009 CAH NR9 8 NR9 CAI CAI C 0 1 Y N N 70.854 -22.853 46.571 3.694 -2.364 0.617 CAI NR9 9 NR9 CAJ CAJ C 0 1 Y N N 71.743 -21.801 46.592 4.712 -3.266 0.494 CAJ NR9 10 NR9 CAK CAK C 0 1 N N N 70.141 -27.525 45.693 2.172 2.278 0.013 CAK NR9 11 NR9 CAL CAL C 0 1 N N N 68.770 -27.577 45.467 0.864 1.921 0.067 CAL NR9 12 NR9 CAM CAM C 0 1 N N N 68.074 -28.757 45.178 -0.307 2.783 0.302 CAM NR9 13 NR9 NAN NAN N 0 1 N N N 66.750 -28.579 45.003 -1.461 2.153 0.300 NAN NR9 14 NR9 CAO CAO C 0 1 N N N 66.370 -27.307 45.144 -1.510 0.857 0.098 CAO NR9 15 NR9 SAP SAP S 0 1 N N N 67.681 -26.314 45.508 0.158 0.305 -0.138 SAP NR9 16 NR9 OAQ OAQ O 0 1 N N N 68.617 -29.872 45.073 -0.214 3.986 0.485 OAQ NR9 17 NR9 NAR NAR N 0 1 N N N 65.126 -26.893 44.984 -2.637 0.079 0.071 NAR NR9 18 NR9 CAS CAS C 0 1 N N N 64.879 -25.529 44.532 -3.953 0.688 0.279 CAS NR9 19 NR9 CAT CAT C 0 1 Y N N 63.917 -24.899 45.506 -5.017 -0.375 0.201 CAT NR9 20 NR9 SAU SAU S 0 1 Y N N 64.445 -24.123 46.930 -5.852 -0.868 -1.266 SAU NR9 21 NR9 CAV CAV C 0 1 Y N N 62.865 -23.739 47.399 -6.796 -2.049 -0.368 CAV NR9 22 NR9 CAW CAW C 0 1 Y N N 62.011 -24.226 46.465 -6.451 -2.012 0.920 CAW NR9 23 NR9 CAX CAX C 0 1 Y N N 62.575 -24.861 45.426 -5.465 -1.092 1.233 CAX NR9 24 NR9 HAA HAA H 0 1 N N N 72.611 -27.516 45.105 4.688 2.592 -0.896 HAA NR9 25 NR9 HAC HAC H 0 1 N N N 69.399 -25.042 46.407 1.957 -0.311 0.700 HAC NR9 26 NR9 HAD HAD H 0 1 N N N 74.171 -25.601 45.178 6.434 0.915 -1.067 HAD NR9 27 NR9 HAH HAH H 0 1 N N N 73.759 -21.183 46.248 6.741 -3.582 -0.099 HAH NR9 28 NR9 HAI HAI H 0 1 N N N 69.822 -22.711 46.855 2.731 -2.663 1.005 HAI NR9 29 NR9 HAJ HAJ H 0 1 N N N 71.411 -20.816 46.886 4.561 -4.295 0.788 HAJ NR9 30 NR9 HAK HAK H 0 1 N N N 70.644 -28.469 45.844 2.448 3.322 0.041 HAK NR9 31 NR9 HNAR HNAR H 0 0 N N N 64.361 -27.509 45.171 -2.563 -0.875 -0.086 HNAR NR9 32 NR9 HAS HAS H 0 1 N N N 65.821 -24.961 44.508 -3.983 1.162 1.260 HAS NR9 33 NR9 HASA HASA H 0 0 N N N 64.445 -25.537 43.521 -4.131 1.439 -0.492 HASA NR9 34 NR9 HAV HAV H 0 1 N N N 62.584 -23.198 48.291 -7.542 -2.705 -0.794 HAV NR9 35 NR9 HAW HAW H 0 1 N N N 60.941 -24.110 46.552 -6.903 -2.654 1.662 HAW NR9 36 NR9 HAX HAX H 0 1 N N N 62.012 -25.295 44.613 -5.090 -0.962 2.237 HAX NR9 37 # 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 NR9 CAA CAD DOUB Y N 1 NR9 CAA CAB SING Y N 2 NR9 CAA HAA SING N N 3 NR9 CAK CAB SING N N 4 NR9 CAB CAC DOUB Y N 5 NR9 CAC CAF SING Y N 6 NR9 CAC HAC SING N N 7 NR9 CAD CAE SING Y N 8 NR9 CAD HAD SING N N 9 NR9 CAE NAG DOUB Y N 10 NR9 CAE CAF SING Y N 11 NR9 CAF CAI DOUB Y N 12 NR9 NAG CAH SING Y N 13 NR9 CAH CAJ DOUB Y N 14 NR9 CAH HAH SING N N 15 NR9 CAI CAJ SING Y N 16 NR9 CAI HAI SING N N 17 NR9 CAJ HAJ SING N N 18 NR9 CAL CAK DOUB N N 19 NR9 CAK HAK SING N Z 20 NR9 CAM CAL SING N N 21 NR9 CAL SAP SING N N 22 NR9 NAN CAM SING N N 23 NR9 OAQ CAM DOUB N N 24 NR9 NAN CAO DOUB N N 25 NR9 NAR CAO SING N N 26 NR9 CAO SAP SING N N 27 NR9 CAS NAR SING N N 28 NR9 NAR HNAR SING N N 29 NR9 CAS CAT SING N N 30 NR9 CAS HAS SING N N 31 NR9 CAS HASA SING N N 32 NR9 CAX CAT DOUB Y N 33 NR9 CAT SAU SING Y N 34 NR9 SAU CAV SING Y N 35 NR9 CAW CAV DOUB Y N 36 NR9 CAV HAV SING N N 37 NR9 CAX CAW SING Y N 38 NR9 CAW HAW SING N N 39 NR9 CAX HAX SING N N 40 # 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 NR9 SMILES ACDLabs 12.01 "O=C1N=C(S/C1=C\c3cc2cccnc2cc3)NCc4sccc4" NR9 SMILES_CANONICAL CACTVS 3.370 "O=C\1N=C(NCc2sccc2)SC\1=C\c3ccc4ncccc4c3" NR9 SMILES CACTVS 3.370 "O=C1N=C(NCc2sccc2)SC1=Cc3ccc4ncccc4c3" NR9 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1cc2cc(ccc2nc1)/C=C\3/C(=O)N=C(S3)NCc4cccs4" NR9 SMILES "OpenEye OEToolkits" 1.7.0 "c1cc2cc(ccc2nc1)C=C3C(=O)N=C(S3)NCc4cccs4" NR9 InChI InChI 1.03 "InChI=1S/C18H13N3OS2/c22-17-16(24-18(21-17)20-11-14-4-2-8-23-14)10-12-5-6-15-13(9-12)3-1-7-19-15/h1-10H,11H2,(H,20,21,22)/b16-10-" NR9 InChIKey InChI 1.03 XOLMRFUGOINFDQ-YBEGLDIGSA-N # 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 NR9 "SYSTEMATIC NAME" ACDLabs 12.01 "(5Z)-5-(quinolin-6-ylmethylidene)-2-[(thiophen-2-ylmethyl)amino]-1,3-thiazol-4(5H)-one" NR9 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "(5Z)-5-(quinolin-6-ylmethylidene)-2-(thiophen-2-ylmethylamino)-1,3-thiazol-4-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 NR9 "Create component" 2010-07-02 RCSB NR9 "Modify aromatic_flag" 2011-06-04 RCSB NR9 "Modify descriptor" 2011-06-04 RCSB #