data_7WB # _chem_comp.id 7WB _chem_comp.name "(2Z)-2-indol-3-ylidene-3H-1,3-thiazole" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H8 N2 S1" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms Camalexin _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-06-15 _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 200.260 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7WB _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 5A4Y _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 7WB NAH NAH N 0 1 N N N 134.281 83.413 -24.298 -1.680 -1.294 -0.000 NAH 7WB 1 7WB CAC CAC C 0 1 N N N 132.979 83.441 -24.629 -3.001 -1.605 -0.000 CAC 7WB 2 7WB CAD CAD C 0 1 N N N 132.706 83.284 -25.935 -3.857 -0.589 0.000 CAD 7WB 3 7WB SAJ SAJ S 0 1 N N N 134.158 83.072 -26.722 -2.853 0.872 0.001 SAJ 7WB 4 7WB CAK CAK C 0 1 N N N 135.092 83.215 -25.348 -1.356 0.019 0.001 CAK 7WB 5 7WB CAL CAL C 0 1 N N N 136.421 83.125 -25.322 -0.060 0.576 0.001 CAL 7WB 6 7WB CAN CAN C 0 1 Y N N 137.188 83.046 -24.208 1.222 -0.142 0.001 CAN 7WB 7 7WB CAG CAG C 0 1 Y N N 136.925 83.075 -22.879 1.592 -1.485 -0.001 CAG 7WB 8 7WB CAB CAB C 0 1 Y N N 137.943 82.998 -21.941 2.917 -1.821 -0.001 CAB 7WB 9 7WB CAA CAA C 0 1 Y N N 139.242 82.897 -22.400 3.896 -0.835 -0.000 CAA 7WB 10 7WB CAF CAF C 0 1 Y N N 139.474 82.865 -23.765 3.563 0.488 0.001 CAF 7WB 11 7WB CAM CAM C 0 1 Y N N 138.462 82.931 -24.637 2.213 0.867 0.001 CAM 7WB 12 7WB NAI NAI N 0 1 N N N 138.443 82.944 -25.983 1.593 2.059 0.002 NAI 7WB 13 7WB CAE CAE C 0 1 N N N 137.183 83.047 -26.417 0.285 1.937 -0.005 CAE 7WB 14 7WB HAH HAH H 0 1 N N N 134.613 83.528 -23.362 -0.998 -1.983 0.003 HAH 7WB 15 7WB HAC HAC H 0 1 N N N 132.202 83.581 -23.892 -3.341 -2.630 -0.001 HAC 7WB 16 7WB HAD HAD H 0 1 N N N 131.727 83.294 -26.390 -4.936 -0.642 -0.001 HAD 7WB 17 7WB HAE HAE H 0 1 N N N 136.849 83.064 -27.444 -0.417 2.757 -0.011 HAE 7WB 18 7WB HAG HAG H 0 1 N N N 135.902 83.160 -22.544 0.836 -2.257 -0.001 HAG 7WB 19 7WB HAB HAB H 0 1 N N N 137.727 83.016 -20.883 3.205 -2.862 -0.002 HAB 7WB 20 7WB HAA HAA H 0 1 N N N 140.066 82.844 -21.704 4.938 -1.120 0.000 HAA 7WB 21 7WB HAF HAF H 0 1 N N N 140.487 82.786 -24.131 4.337 1.241 0.002 HAF 7WB 22 # # 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 7WB NAH CAC SING N N 1 7WB NAH CAK SING N N 2 7WB CAC CAD DOUB N N 3 7WB CAD SAJ SING N N 4 7WB SAJ CAK SING N N 5 7WB CAK CAL DOUB N Z 6 7WB CAL CAN SING N N 7 7WB CAL CAE SING N N 8 7WB CAN CAG SING Y N 9 7WB CAN CAM DOUB Y N 10 7WB CAG CAB DOUB Y N 11 7WB CAB CAA SING Y N 12 7WB CAA CAF DOUB Y N 13 7WB CAF CAM SING Y N 14 7WB CAM NAI SING N N 15 7WB NAI CAE DOUB N N 16 7WB NAH HAH SING N N 17 7WB CAC HAC SING N N 18 7WB CAD HAD SING N N 19 7WB CAE HAE SING N N 20 7WB CAG HAG SING N N 21 7WB CAB HAB SING N N 22 7WB CAA HAA SING N N 23 7WB CAF HAF SING N N 24 # # 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 7WB InChI InChI 1.03 "InChI=1S/C11H8N2S/c1-2-4-10-8(3-1)9(7-13-10)11-12-5-6-14-11/h1-7,12H/b11-9+" 7WB InChIKey InChI 1.03 IUBODNCSFJZWGR-PKNBQFBNSA-N 7WB SMILES_CANONICAL CACTVS 3.385 N\1C=CSC\1=C/2C=Nc3ccccc/23 7WB SMILES CACTVS 3.385 N1C=CSC1=C2C=Nc3ccccc23 7WB SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc2c(c1)/C(=C/3\NC=CS3)/C=N2" 7WB SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc2c(c1)C(=C3NC=CS3)C=N2" # _pdbx_chem_comp_identifier.comp_id 7WB _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 1.7.6 _pdbx_chem_comp_identifier.identifier "(2Z)-2-indol-3-ylidene-3H-1,3-thiazole" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 7WB "Create component" 2015-06-15 EBI 7WB "Initial release" 2016-06-29 RCSB 7WB "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 7WB _pdbx_chem_comp_synonyms.name Camalexin _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##