data_Z89 # _chem_comp.id Z89 _chem_comp.name "(2R)-2-[(5Z)-5-(5-bromo-2-oxo-1,2-dihydro-3H-indol-3-ylidene)-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]butanedioic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H9 Br N2 O6 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "N-[(1S)-2-AMINO-1-(2,4-DICHLOROBENZYL)ETHYL]-5-[2-(METHYLAMINO)PYRIMIDIN-4-YL]THIOPHENE-2-CARBOXAMIDE" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-01-24 _chem_comp.pdbx_modified_date 2020-06-17 _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 457.276 _chem_comp.one_letter_code ? _chem_comp.three_letter_code Z89 _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 3LBZ _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 Z89 C C C 0 1 N N N -5.864 6.985 20.367 -3.392 1.720 -1.526 C Z89 1 Z89 N N N 0 1 N N N -5.456 5.267 18.824 -2.141 0.093 -0.232 N Z89 2 Z89 O O O 0 1 N N N -6.492 6.060 20.968 -3.983 2.907 -1.739 O Z89 3 Z89 CA CA C 0 1 N N R -4.874 6.584 19.270 -2.693 1.450 -0.219 CA Z89 4 Z89 CB CB C 0 1 N N N -3.477 6.554 19.925 -3.694 1.582 0.931 CB Z89 5 Z89 CG CG C 0 1 N N N -2.958 7.974 20.174 -2.971 1.434 2.245 CG Z89 6 Z89 CAA CAA C 0 1 Y N N -4.138 -0.232 18.950 3.158 -2.214 0.150 CAA Z89 7 Z89 CAB CAB C 0 1 Y N N -4.109 1.154 19.087 2.135 -1.267 0.001 CAB Z89 8 Z89 CAC CAC C 0 1 Y N N -2.992 1.817 19.622 2.440 0.087 -0.110 CAC Z89 9 Z89 CAD CAD C 0 1 Y N N -1.871 1.099 20.047 3.758 0.497 -0.074 CAD Z89 10 Z89 BRAE BRAE BR 0 0 N N N -0.314 1.925 20.802 4.181 2.334 -0.224 BRAE Z89 11 Z89 CAF CAF C 0 1 Y N N -1.914 -0.278 19.904 4.772 -0.437 0.074 CAF Z89 12 Z89 CAG CAG C 0 1 Y N N -3.025 -0.921 19.376 4.479 -1.782 0.185 CAG Z89 13 Z89 CAH CAH C 0 1 N N N -5.324 1.595 18.578 0.864 -2.021 0.000 CAH Z89 14 Z89 CAI CAI C 0 1 N N N -6.016 0.474 18.164 1.258 -3.436 0.158 CAI Z89 15 Z89 NAJ NAJ N 0 1 N N N -5.312 -0.646 18.394 2.599 -3.485 0.234 NAJ Z89 16 Z89 OAK OAK O 0 1 N N N -7.182 0.455 17.635 0.503 -4.389 0.205 OAK Z89 17 Z89 CAL CAL C 0 1 N N N -5.746 2.944 18.511 -0.415 -1.513 -0.121 CAL Z89 18 Z89 CAM CAM C 0 1 N N N -4.935 4.028 18.971 -0.839 -0.096 -0.090 CAM Z89 19 Z89 CAW CAW C 0 1 N N N -6.700 5.092 18.273 -2.950 -0.961 -0.381 CAW Z89 20 Z89 SAX SAX S 0 1 N N N -7.656 6.566 17.967 -4.650 -0.918 -0.578 SAX Z89 21 Z89 SAY SAY S 0 1 N N N -7.299 3.472 17.852 -1.931 -2.410 -0.339 SAY Z89 22 Z89 OAZ OAZ O 0 1 N N N -3.736 3.904 19.476 -0.054 0.821 0.054 OAZ Z89 23 Z89 OD1 OD1 O 0 1 N N N -2.797 8.408 21.347 -3.652 1.515 3.399 OD1 Z89 24 Z89 OD2 OD2 O 0 1 N N N -2.719 8.703 19.183 -1.778 1.242 2.260 OD2 Z89 25 Z89 OXT OXT O 0 1 N N N -6.080 8.202 20.658 -3.425 0.867 -2.381 OXT Z89 26 Z89 HO HO H 0 1 N N N -7.085 6.441 21.605 -4.422 3.032 -2.592 HO Z89 27 Z89 HA HA H 0 1 N N N -4.742 7.238 18.395 -1.886 2.170 -0.083 HA Z89 28 Z89 HB HB H 0 1 N N N -3.544 6.024 20.886 -4.170 2.562 0.887 HB Z89 29 Z89 HBA HBA H 0 1 N N N -2.779 6.030 19.255 -4.452 0.805 0.844 HBA Z89 30 Z89 HAC HAC H 0 1 N N N -3.000 2.894 19.706 1.649 0.814 -0.225 HAC Z89 31 Z89 HAF HAF H 0 1 N N N -1.062 -0.866 20.211 5.800 -0.110 0.102 HAF Z89 32 Z89 HAG HAG H 0 1 N N N -3.016 -1.998 19.297 5.278 -2.499 0.299 HAG Z89 33 Z89 HNAJ HNAJ H 0 0 N N N -5.590 -1.586 18.199 3.112 -4.301 0.339 HNAJ Z89 34 Z89 HOD1 HOD1 H 0 0 N N N -2.490 9.306 21.313 -3.146 1.413 4.216 HOD1 Z89 35 # # 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 Z89 CA C SING N N 1 Z89 C OXT DOUB N N 2 Z89 C O SING N N 3 Z89 CAW N SING N N 4 Z89 N CAM SING N N 5 Z89 N CA SING N N 6 Z89 O HO SING N N 7 Z89 CA CB SING N N 8 Z89 CA HA SING N N 9 Z89 CB CG SING N N 10 Z89 CB HB SING N N 11 Z89 CB HBA SING N N 12 Z89 OD2 CG DOUB N N 13 Z89 CG OD1 SING N N 14 Z89 NAJ CAA SING N N 15 Z89 CAA CAB DOUB Y N 16 Z89 CAA CAG SING Y N 17 Z89 CAH CAB SING N N 18 Z89 CAB CAC SING Y N 19 Z89 CAC CAD DOUB Y N 20 Z89 CAC HAC SING N N 21 Z89 CAF CAD SING Y N 22 Z89 CAD BRAE SING N N 23 Z89 CAG CAF DOUB Y N 24 Z89 CAF HAF SING N N 25 Z89 CAG HAG SING N N 26 Z89 CAI CAH SING N N 27 Z89 CAL CAH DOUB N N 28 Z89 OAK CAI DOUB N Z 29 Z89 CAI NAJ SING N N 30 Z89 NAJ HNAJ SING N N 31 Z89 SAY CAL SING N N 32 Z89 CAL CAM SING N N 33 Z89 CAM OAZ DOUB N N 34 Z89 SAY CAW SING N N 35 Z89 SAX CAW DOUB N N 36 Z89 OD1 HOD1 SING N N 37 # # 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 Z89 SMILES_CANONICAL CACTVS 3.352 "OC(=O)C[C@@H](N1C(=S)SC(/C1=O)=C/2C(=O)Nc3ccc(Br)cc/23)C(O)=O" Z89 SMILES CACTVS 3.352 "OC(=O)C[CH](N1C(=S)SC(C1=O)=C2C(=O)Nc3ccc(Br)cc23)C(O)=O" Z89 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1cc2c(cc1Br)/C(=C/3\C(=O)N(C(=S)S3)[C@H](CC(=O)O)C(=O)O)/C(=O)N2" Z89 SMILES "OpenEye OEToolkits" 1.7.0 "c1cc2c(cc1Br)C(=C3C(=O)N(C(=S)S3)C(CC(=O)O)C(=O)O)C(=O)N2" Z89 InChI InChI 1.03 "InChI=1S/C15H9BrN2O6S2/c16-5-1-2-7-6(3-5)10(12(21)17-7)11-13(22)18(15(25)26-11)8(14(23)24)4-9(19)20/h1-3,8H,4H2,(H,17,21)(H,19,20)(H,23,24)/b11-10-/t8-/m1/s1" Z89 InChIKey InChI 1.03 QGNRETMYLHRUBB-OZEWEUHLSA-N # _pdbx_chem_comp_identifier.comp_id Z89 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 1.6.1 _pdbx_chem_comp_identifier.identifier "(2R)-2-[(5Z)-5-(5-bromo-2-oxo-1H-indol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioic acid" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site Z89 "Create component" 2010-01-24 RCSB Z89 "Modify aromatic_flag" 2011-06-04 RCSB Z89 "Modify descriptor" 2011-06-04 RCSB Z89 "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id Z89 _pdbx_chem_comp_synonyms.name "N-[(1S)-2-AMINO-1-(2,4-DICHLOROBENZYL)ETHYL]-5-[2-(METHYLAMINO)PYRIMIDIN-4-YL]THIOPHENE-2-CARBOXAMIDE" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##