data_GN8 # _chem_comp.id GN8 _chem_comp.name "(Z)-3-BENZYL-5-(2-HYDROXY-3-NITROBENZYLIDENE)-2-THIOXOTHIAZOLIDIN-4-ONE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H12 N2 O4 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-03-28 _chem_comp.pdbx_modified_date 2011-06-04 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 372.418 _chem_comp.one_letter_code ? _chem_comp.three_letter_code GN8 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "OpenEye OEToolkits" _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code ? _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 GN8 OAA OAA O 0 1 N N N 3.100 -84.536 58.019 3.298 -1.431 1.686 OAA GN8 1 GN8 CAU CAU C 0 1 N N N 3.538 -85.566 57.386 2.178 -1.730 2.079 CAU GN8 2 GN8 CAW CAW C 0 1 N N N 4.514 -85.423 56.410 0.936 -1.207 1.463 CAW GN8 3 GN8 CAF CAF C 0 1 N N N 5.178 -84.166 55.952 0.928 -0.366 0.428 CAF GN8 4 GN8 CAR CAR C 0 1 N N N 6.227 -84.059 54.895 -0.256 0.158 -0.190 CAR GN8 5 GN8 CAQ CAQ C 0 1 N N N 6.751 -82.805 54.580 -0.834 1.373 0.220 CAQ GN8 6 GN8 OAC OAC O 0 1 N N N 6.291 -81.708 55.247 -0.255 2.081 1.234 OAC GN8 7 GN8 CAT CAT C 0 1 N N N 7.736 -82.673 53.595 -1.987 1.859 -0.397 CAT GN8 8 GN8 NAY NAY N 1 1 N N N 8.262 -81.457 53.273 -2.573 3.088 0.015 NAY GN8 9 GN8 OAD OAD O 0 1 N N N 7.835 -80.297 53.919 -2.036 3.732 0.947 OAD GN8 10 GN8 OAB OAB O -1 1 N N N 9.243 -81.354 52.284 -3.609 3.489 -0.565 OAB GN8 11 GN8 CAN CAN C 0 1 N N N 8.198 -83.805 52.919 -2.581 1.138 -1.433 CAN GN8 12 GN8 CAJ CAJ C 0 1 N N N 7.681 -85.061 53.225 -2.021 -0.069 -1.852 CAJ GN8 13 GN8 CAK CAK C 0 1 N N N 6.701 -85.182 54.210 -0.868 -0.555 -1.235 CAK GN8 14 GN8 SAP SAP S 0 1 N N N 4.921 -86.962 55.719 -0.455 -1.822 2.256 SAP GN8 15 GN8 CAV CAV C 0 1 N N N 3.739 -87.642 56.812 0.495 -2.768 3.400 CAV GN8 16 GN8 SAE SAE S 0 1 N N N 3.513 -89.400 56.729 -0.211 -3.710 4.585 SAE GN8 17 GN8 NAX NAX N 0 1 N N N 3.070 -86.805 57.651 1.847 -2.581 3.134 NAX GN8 18 GN8 CAO CAO C 0 1 N N N 2.027 -87.069 58.666 2.877 -3.248 3.926 CAO GN8 19 GN8 CAS CAS C 0 1 N N N 1.868 -88.496 59.164 3.250 -4.584 3.353 CAS GN8 20 GN8 CAL CAL C 0 1 N N N 0.768 -89.262 58.746 4.276 -4.670 2.420 CAL GN8 21 GN8 CAM CAM C 0 1 N N N 2.801 -89.042 60.056 2.564 -5.722 3.761 CAM GN8 22 GN8 CAI CAI C 0 1 N N N 2.645 -90.357 60.511 2.910 -6.964 3.228 CAI GN8 23 GN8 CAG CAG C 0 1 N N N 1.552 -91.121 60.082 3.939 -7.059 2.291 CAG GN8 24 GN8 CAH CAH C 0 1 N N N 0.613 -90.576 59.199 4.622 -5.912 1.887 CAH GN8 25 GN8 HAC HAC H 0 1 N N N 6.184 -81.918 56.167 0.606 1.697 1.457 HAC GN8 26 GN8 HAK HAK H 0 1 N N N 6.302 -86.157 54.447 -0.445 -1.498 -1.574 HAK GN8 27 GN8 HAJ HAJ H 0 1 N N N 8.037 -85.937 52.703 -2.484 -0.631 -2.658 HAJ GN8 28 GN8 HAN HAN H 0 1 N N N 8.958 -83.706 52.158 -3.480 1.504 -1.923 HAN GN8 29 GN8 HAF HAF H 0 1 N N N 4.870 -83.248 56.430 1.891 -0.077 0.004 HAF GN8 30 GN8 HAO1 1HAO H 0 0 N N N 2.274 -86.452 59.543 2.498 -3.358 4.948 HAO1 GN8 31 GN8 HAO2 2HAO H 0 0 N N N 1.077 -86.839 58.161 3.746 -2.583 3.972 HAO2 GN8 32 GN8 HAM HAM H 0 1 N N N 3.639 -88.449 60.392 1.761 -5.658 4.490 HAM GN8 33 GN8 HAI HAI H 0 1 N N N 3.367 -90.782 61.192 2.379 -7.857 3.542 HAI GN8 34 GN8 HAG HAG H 0 1 N N N 1.433 -92.135 60.434 4.209 -8.026 1.876 HAG GN8 35 GN8 HAH HAH H 0 1 N N N -0.228 -91.168 58.869 5.423 -5.985 1.157 HAH GN8 36 GN8 HAL HAL H 0 1 N N N 0.039 -88.835 58.073 4.814 -3.781 2.099 HAL GN8 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 GN8 OAA CAU DOUB N N 1 GN8 CAU NAX SING N N 2 GN8 CAU CAW SING N N 3 GN8 CAW CAF DOUB N N 4 GN8 CAW SAP SING N N 5 GN8 CAF CAR SING N N 6 GN8 CAF HAF SING N N 7 GN8 CAR CAQ DOUB N N 8 GN8 CAR CAK SING N N 9 GN8 CAQ OAC SING N N 10 GN8 CAQ CAT SING N N 11 GN8 OAC HAC SING N N 12 GN8 CAT CAN DOUB N N 13 GN8 CAT NAY SING N N 14 GN8 NAY OAD DOUB N N 15 GN8 NAY OAB SING N N 16 GN8 CAN CAJ SING N N 17 GN8 CAN HAN SING N N 18 GN8 CAJ CAK DOUB N N 19 GN8 CAJ HAJ SING N N 20 GN8 CAK HAK SING N N 21 GN8 SAP CAV SING N N 22 GN8 CAV SAE DOUB N N 23 GN8 CAV NAX SING N N 24 GN8 NAX CAO SING N N 25 GN8 CAO CAS SING N N 26 GN8 CAO HAO1 SING N N 27 GN8 CAO HAO2 SING N N 28 GN8 CAS CAM DOUB N N 29 GN8 CAS CAL SING N N 30 GN8 CAL CAH DOUB N N 31 GN8 CAL HAL SING N N 32 GN8 CAM CAI SING N N 33 GN8 CAM HAM SING N N 34 GN8 CAI CAG DOUB N N 35 GN8 CAI HAI SING N N 36 GN8 CAG CAH SING N N 37 GN8 CAG HAG SING N N 38 GN8 CAH HAH SING N N 39 # 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 GN8 SMILES ACDLabs 10.04 "S=C1S/C(C(=O)N1Cc2ccccc2)=C\c3cccc([N+]([O-])=O)c3O" GN8 SMILES_CANONICAL CACTVS 3.341 "Oc1c(cccc1[N+]([O-])=O)/C=C/2SC(=S)N(Cc3ccccc3)C/2=O" GN8 SMILES CACTVS 3.341 "Oc1c(cccc1[N+]([O-])=O)C=C2SC(=S)N(Cc3ccccc3)C2=O" GN8 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)CN2C(=O)/C(=C/c3cccc(c3O)[N+](=O)[O-])/SC2=S" GN8 SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)CN2C(=O)C(=Cc3cccc(c3O)[N+](=O)[O-])SC2=S" GN8 InChI InChI 1.03 "InChI=1S/C17H12N2O4S2/c20-15-12(7-4-8-13(15)19(22)23)9-14-16(21)18(17(24)25-14)10-11-5-2-1-3-6-11/h1-9,20H,10H2/b14-9-" GN8 InChIKey InChI 1.03 ZTWBCEZQPRYIGY-ZROIWOOFSA-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 GN8 "SYSTEMATIC NAME" ACDLabs 10.04 "(5Z)-3-benzyl-5-[(2-hydroxy-3-nitrophenyl)methylidene]-2-thioxo-1,3-thiazolidin-4-one" GN8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(5Z)-5-[(2-hydroxy-3-nitro-phenyl)methylidene]-3-(phenylmethyl)-2-sulfanylidene-1,3-thiazolidin-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 GN8 "Create component" 2007-03-28 RCSB GN8 "Modify descriptor" 2011-06-04 RCSB #