data_55R # _chem_comp.id 55R _chem_comp.name "2-[2-(4-oxocyclohexa-2,5-dien-1-ylidene)hydrazinyl]benzoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H10 N2 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-07-30 _chem_comp.pdbx_modified_date 2016-03-18 _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 242.230 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 55R _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 5CHK _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 55R O1 O1 O 0 1 N N N 13.927 4.498 28.714 -1.280 -2.156 -0.131 O1 55R 1 55R O2 O2 O 0 1 N N N 13.659 3.232 30.480 -3.418 -2.652 0.199 O2 55R 2 55R C3 C1 C 0 1 N N N 13.305 3.603 29.340 -2.420 -1.765 0.021 C3 55R 3 55R C4 C2 C 0 1 Y N N 12.076 2.973 28.720 -2.711 -0.319 0.010 C4 55R 4 55R C5 C3 C 0 1 Y N N 11.366 1.908 29.322 -1.662 0.612 -0.062 C5 55R 5 55R C6 C4 C 0 1 Y N N 10.246 1.377 28.703 -1.949 1.972 -0.071 C6 55R 6 55R C7 C5 C 0 1 Y N N 9.835 1.881 27.515 -3.260 2.402 -0.010 C7 55R 7 55R C8 C6 C 0 1 Y N N 10.534 2.905 26.910 -4.296 1.485 0.062 C8 55R 8 55R C9 C7 C 0 1 Y N N 11.638 3.461 27.514 -4.031 0.132 0.065 C9 55R 9 55R O16 O3 O 0 1 N N N 11.961 -1.698 36.013 5.664 -0.653 0.088 O16 55R 10 55R C13 C8 C 0 1 N N N 11.760 -1.180 34.881 4.505 -0.266 0.048 C13 55R 11 55R C12 C9 C 0 1 N N N 10.559 -1.550 34.116 4.218 1.111 0.159 C12 55R 12 55R C11 C10 C 0 1 N N N 10.328 -0.985 32.895 2.935 1.543 0.116 C11 55R 13 55R C14 C11 C 0 1 N N N 12.709 -0.187 34.330 3.457 -1.196 -0.114 C14 55R 14 55R C15 C12 C 0 1 N N N 12.471 0.392 33.104 2.171 -0.770 -0.158 C15 55R 15 55R C10 C13 C 0 1 N N N 11.264 0.001 32.323 1.881 0.611 -0.040 C10 55R 16 55R N9 N1 N 0 1 N N N 10.962 0.493 31.141 0.620 1.032 -0.083 N9 55R 17 55R N8 N2 N 0 1 N N N 11.741 1.380 30.546 -0.345 0.176 -0.123 N8 55R 18 55R H1 H1 H 0 1 N N N 14.426 3.723 30.749 -3.179 -3.589 0.198 H1 55R 19 55R H2 H2 H 0 1 N N N 9.704 0.566 29.165 -1.147 2.692 -0.127 H2 55R 20 55R H3 H3 H 0 1 N N N 8.954 1.478 27.038 -3.478 3.460 -0.017 H3 55R 21 55R H4 H4 H 0 1 N N N 10.210 3.275 25.949 -5.318 1.833 0.105 H4 55R 22 55R H5 H5 H 0 1 N N N 12.159 4.280 27.040 -4.843 -0.578 0.121 H5 55R 23 55R H6 H6 H 0 1 N N N 9.861 -2.268 34.520 5.023 1.821 0.279 H6 55R 24 55R H8 H8 H 0 1 N N N 9.445 -1.265 32.339 2.716 2.597 0.202 H8 55R 25 55R H9 H9 H 0 1 N N N 13.591 0.084 34.891 3.680 -2.249 -0.203 H9 55R 26 55R H10 H10 H 0 1 N N N 13.157 1.127 32.710 1.370 -1.482 -0.282 H10 55R 27 55R H7 H7 H 0 1 N N N 12.596 1.668 30.977 -0.150 -0.771 -0.197 H7 55R 28 # 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 55R C8 C9 DOUB Y N 1 55R C8 C7 SING Y N 2 55R C9 C4 SING Y N 3 55R C7 C6 DOUB Y N 4 55R C6 C5 SING Y N 5 55R O1 C3 DOUB N N 6 55R C4 C5 DOUB Y N 7 55R C4 C3 SING N N 8 55R C5 N8 SING N N 9 55R C3 O2 SING N N 10 55R N8 N9 SING N N 11 55R N9 C10 DOUB N N 12 55R C10 C11 SING N N 13 55R C10 C15 SING N N 14 55R C11 C12 DOUB N N 15 55R C15 C14 DOUB N N 16 55R C12 C13 SING N N 17 55R C14 C13 SING N N 18 55R C13 O16 DOUB N N 19 55R O2 H1 SING N N 20 55R C6 H2 SING N N 21 55R C7 H3 SING N N 22 55R C8 H4 SING N N 23 55R C9 H5 SING N N 24 55R C12 H6 SING N N 25 55R C11 H8 SING N N 26 55R C14 H9 SING N N 27 55R C15 H10 SING N N 28 55R N8 H7 SING N N 29 # 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 55R SMILES ACDLabs 12.01 "O=C(O)c2c(N/N=C1/C=CC(=O)C=C1)cccc2" 55R InChI InChI 1.03 "InChI=1S/C13H10N2O3/c16-10-7-5-9(6-8-10)14-15-12-4-2-1-3-11(12)13(17)18/h1-8,15H,(H,17,18)" 55R InChIKey InChI 1.03 FBVSMDPNVYJNON-UHFFFAOYSA-N 55R SMILES_CANONICAL CACTVS 3.385 "OC(=O)c1ccccc1NN=C2C=CC(=O)C=C2" 55R SMILES CACTVS 3.385 "OC(=O)c1ccccc1NN=C2C=CC(=O)C=C2" 55R SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1ccc(c(c1)C(=O)O)NN=C2C=CC(=O)C=C2" 55R SMILES "OpenEye OEToolkits" 1.9.2 "c1ccc(c(c1)C(=O)O)NN=C2C=CC(=O)C=C2" # 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 55R "SYSTEMATIC NAME" ACDLabs 12.01 "2-[2-(4-oxocyclohexa-2,5-dien-1-ylidene)hydrazinyl]benzoic acid" 55R "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "2-[2-(4-oxidanylidenecyclohexa-2,5-dien-1-ylidene)hydrazinyl]benzoic 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 55R "Create component" 2015-07-30 EBI 55R "Initial release" 2016-03-23 RCSB #