data_OOG # _chem_comp.id OOG _chem_comp.name "2-OXOADIPIC ACID" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H8 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-01-21 _chem_comp.pdbx_modified_date 2015-01-23 _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 160.125 _chem_comp.one_letter_code ? _chem_comp.three_letter_code OOG _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 4UR8 _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 OOG C2 C2 C 0 1 N N N -64.875 -14.246 20.795 2.017 -0.805 -0.000 C2 OOG 1 OOG C3 C3 C 0 1 N N N -66.286 -13.926 21.298 0.824 0.154 -0.000 C3 OOG 2 OOG C4 C4 C 0 1 N N N -66.530 -12.414 21.245 -0.477 -0.651 -0.000 C4 OOG 3 OOG C6 C6 C 0 1 N N N -68.630 -11.545 19.924 -3.041 -0.245 0.000 C6 OOG 4 OOG O4 O4 O 0 1 N N N -68.335 -12.118 18.840 -4.090 0.599 0.000 O4 OOG 5 OOG O3 O3 O 0 1 N N N -69.466 -10.603 19.884 -3.227 -1.443 -0.000 O3 OOG 6 OOG C5 C5 C 0 1 N N N -67.997 -11.985 21.246 -1.651 0.294 0.000 C5 OOG 7 OOG C1 C1 C 0 1 N N N -64.287 -15.640 21.083 3.299 -0.013 -0.000 C1 OOG 8 OOG O1 O1 O 0 1 N N N -63.458 -16.123 20.261 3.262 1.194 0.000 O1 OOG 9 OOG O2 O2 O 0 1 N N N -64.558 -16.332 22.118 4.481 -0.649 -0.000 O2 OOG 10 OOG O5 O5 O 0 1 N Y N -68.526 -11.197 22.168 -1.466 1.487 0.000 O5 OOG 11 OOG H21C H21C H 0 0 N N N -64.883 -14.117 19.703 1.978 -1.434 0.890 H21C OOG 12 OOG H22C H22C H 0 0 N N N -64.195 -13.508 21.246 1.978 -1.434 -0.890 H22C OOG 13 OOG H31C H31C H 0 0 N N N -67.024 -14.437 20.662 0.863 0.782 0.890 H31C OOG 14 OOG H32C H32C H 0 0 N N N -66.391 -14.276 22.336 0.863 0.782 -0.890 H32C OOG 15 OOG H41C H41C H 0 0 N N N -66.044 -11.961 22.122 -0.516 -1.279 -0.890 H41C OOG 16 OOG H42C H42C H 0 0 N N N -66.064 -12.027 20.327 -0.516 -1.279 0.890 H42C OOG 17 OOG H4 H4 H 0 1 N N N -68.822 -11.720 18.128 -4.972 0.203 0.000 H4 OOG 18 OOG H2 H2 H 0 1 N N N -64.062 -17.142 22.097 5.275 -0.099 -0.000 H2 OOG 19 # 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 OOG C2 C3 SING N N 1 OOG C2 C1 SING N N 2 OOG C3 C4 SING N N 3 OOG C4 C5 SING N N 4 OOG C6 O4 SING N N 5 OOG C6 O3 DOUB N N 6 OOG C6 C5 SING N N 7 OOG C5 O5 DOUB N N 8 OOG C1 O1 DOUB N N 9 OOG C1 O2 SING N N 10 OOG C2 H21C SING N N 11 OOG C2 H22C SING N N 12 OOG C3 H31C SING N N 13 OOG C3 H32C SING N N 14 OOG C4 H41C SING N N 15 OOG C4 H42C SING N N 16 OOG O4 H4 SING N N 17 OOG O2 H2 SING 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 OOG SMILES ACDLabs 12.01 "O=C(C(=O)O)CCCC(=O)O" OOG InChI InChI 1.03 "InChI=1S/C6H8O5/c7-4(6(10)11)2-1-3-5(8)9/h1-3H2,(H,8,9)(H,10,11)" OOG InChIKey InChI 1.03 FGSBNBBHOZHUBO-UHFFFAOYSA-N OOG SMILES_CANONICAL CACTVS 3.385 "OC(=O)CCCC(=O)C(O)=O" OOG SMILES CACTVS 3.385 "OC(=O)CCCC(=O)C(O)=O" OOG SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C(CC(=O)C(=O)O)CC(=O)O" OOG SMILES "OpenEye OEToolkits" 1.7.6 "C(CC(=O)C(=O)O)CC(=O)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 OOG "SYSTEMATIC NAME" ACDLabs 12.01 "2-oxohexanedioic acid" OOG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-oxidanylidenehexanedioic 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 OOG "Create component" 2015-01-21 EBI OOG "Initial release" 2015-01-28 RCSB #