data_7ZS # _chem_comp.id 7ZS _chem_comp.name "3-methanoyl-2-oxidanyl-benzoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H6 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-12-13 _chem_comp.pdbx_modified_date 2017-02-03 _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 166.131 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7ZS _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 5U6Q _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 7ZS C C1 C 0 1 N N N 0.525 28.356 252.624 2.114 -0.470 -0.007 C 7ZS 1 7ZS O O1 O 0 1 N N N -0.222 27.549 251.912 2.066 -1.685 -0.013 O 7ZS 2 7ZS C1 C2 C 0 1 Y N N -0.062 29.704 252.827 0.868 0.317 -0.003 C1 7ZS 3 7ZS C2 C3 C 0 1 Y N N -1.305 30.023 252.269 0.920 1.713 0.004 C2 7ZS 4 7ZS C3 C4 C 0 1 Y N N -1.848 31.283 252.444 -0.245 2.454 0.007 C3 7ZS 5 7ZS C4 C5 C 0 1 Y N N -1.175 32.239 253.173 -1.475 1.827 0.004 C4 7ZS 6 7ZS C5 C6 C 0 1 Y N N 0.070 31.951 253.762 -1.553 0.430 -0.002 C5 7ZS 7 7ZS C6 C7 C 0 1 Y N N 0.633 30.683 253.571 -0.374 -0.333 -0.011 C6 7ZS 8 7ZS C7 C8 C 0 1 N N N 0.702 32.950 254.618 -2.862 -0.235 -0.006 C7 7ZS 9 7ZS O1 O2 O 0 1 N N N 1.635 28.053 253.068 3.307 0.156 0.002 O1 7ZS 10 7ZS O2 O3 O 0 1 N N N 1.867 30.375 254.066 -0.437 -1.685 -0.023 O2 7ZS 11 7ZS H1 H1 H 0 1 N N N -1.844 29.281 251.698 1.876 2.215 0.007 H1 7ZS 12 7ZS H2 H2 H 0 1 N N N -2.807 31.519 252.006 -0.194 3.532 0.013 H2 7ZS 13 7ZS H3 H3 H 0 1 N N N -1.608 33.221 253.294 -2.379 2.417 0.007 H3 7ZS 14 7ZS H4 H4 H 0 1 N N N 0.100 33.804 254.891 -3.767 0.354 -0.003 H4 7ZS 15 7ZS H7 H7 H 0 1 N N N 1.847 27.163 252.812 4.096 -0.402 -0.002 H7 7ZS 16 7ZS H8 H8 H 0 1 N N N 2.216 31.124 254.535 -0.457 -2.086 0.856 H8 7ZS 17 7ZS O3 O4 O 0 1 N Y N 1.874 32.919 255.070 -2.927 -1.446 -0.012 O3 7ZS 18 # 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 7ZS O C DOUB N N 1 7ZS C2 C3 DOUB Y N 2 7ZS C2 C1 SING Y N 3 7ZS C3 C4 SING Y N 4 7ZS C C1 SING N N 5 7ZS C O1 SING N N 6 7ZS C1 C6 DOUB Y N 7 7ZS C4 C5 DOUB Y N 8 7ZS C6 C5 SING Y N 9 7ZS C6 O2 SING N N 10 7ZS C5 C7 SING N N 11 7ZS C2 H1 SING N N 12 7ZS C3 H2 SING N N 13 7ZS C4 H3 SING N N 14 7ZS C7 H4 SING N N 15 7ZS O1 H7 SING N N 16 7ZS O2 H8 SING N N 17 7ZS C7 O3 DOUB N N 18 # 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 7ZS InChI InChI 1.03 "InChI=1S/C8H6O4/c9-4-5-2-1-3-6(7(5)10)8(11)12/h1-4,10H,(H,11,12)" 7ZS InChIKey InChI 1.03 YOEUNKPREOJHBW-UHFFFAOYSA-N 7ZS SMILES_CANONICAL CACTVS 3.385 "OC(=O)c1cccc(C=O)c1O" 7ZS SMILES CACTVS 3.385 "OC(=O)c1cccc(C=O)c1O" 7ZS SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(c(c(c1)C(=O)O)O)C=O" 7ZS SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(c(c(c1)C(=O)O)O)C=O" # 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 7ZS "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "3-methanoyl-2-oxidanyl-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 7ZS "Create component" 2016-12-13 RCSB 7ZS "Initial release" 2017-02-08 RCSB #