data_NQM # _chem_comp.id NQM _chem_comp.name "(1E)-4-oxobut-1-ene-1,2,4-tricarboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H6 O7" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-05-24 _chem_comp.pdbx_modified_date 2019-07-26 _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 202.118 _chem_comp.one_letter_code ? _chem_comp.three_letter_code NQM _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 6P3H _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 NQM O1 O1 O 0 1 N N N -28.073 19.965 -76.991 -3.036 0.021 1.235 O1 NQM 1 NQM C7 C1 C 0 1 N N N -29.187 14.712 -79.753 1.898 0.672 -0.026 C7 NQM 2 NQM C6 C2 C 0 1 N N N -27.082 15.840 -80.176 1.721 -1.762 0.068 C6 NQM 3 NQM C5 C3 C 0 1 N N N -28.391 15.810 -79.554 1.170 -0.411 0.292 C5 NQM 4 NQM C4 C4 C 0 1 N N N -28.816 16.886 -78.606 -0.210 -0.247 0.876 C4 NQM 5 NQM C3 C5 C 0 1 N N N -30.519 14.580 -79.101 1.290 2.014 0.039 C3 NQM 6 NQM C2 C6 C 0 1 N N N -27.823 17.957 -78.173 -1.229 -0.251 -0.235 C2 NQM 7 NQM C1 C7 C 0 1 N N N -28.273 18.736 -77.011 -2.678 -0.103 0.083 C1 NQM 8 NQM O10 O2 O 0 1 N N N -26.879 16.343 -81.305 2.832 -1.894 -0.402 O10 NQM 9 NQM O2 O3 O 0 1 N N N -28.809 18.120 -76.055 -3.588 -0.106 -0.908 O2 NQM 10 NQM O3 O4 O 0 1 N N N -26.714 18.207 -78.711 -0.872 -0.375 -1.382 O3 NQM 11 NQM O4 O5 O 0 1 N N N -31.558 14.740 -79.764 0.102 2.133 0.264 O4 NQM 12 NQM O5 O6 O 0 1 N N N -30.623 14.334 -77.889 2.052 3.109 -0.152 O5 NQM 13 NQM O9 O7 O 0 1 N N N -26.183 15.228 -79.543 0.990 -2.849 0.387 O9 NQM 14 NQM H1 H1 H 0 1 N N N -28.838 13.921 -80.400 2.930 0.560 -0.325 H1 NQM 15 NQM H2 H2 H 0 1 N N N -29.661 17.409 -79.078 -0.415 -1.070 1.560 H2 NQM 16 NQM H3 H3 H 0 1 N N N -29.161 16.384 -77.690 -0.265 0.697 1.416 H3 NQM 17 NQM H4 H4 H 0 1 N N N -29.018 18.733 -75.360 -4.515 -0.007 -0.653 H4 NQM 18 NQM H5 H5 H 0 1 N N N -31.542 14.306 -77.649 1.609 3.967 -0.100 H5 NQM 19 NQM H6 H6 H 0 1 N N N -25.382 15.224 -80.054 1.393 -3.712 0.223 H6 NQM 20 # # 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 NQM O10 C6 DOUB N N 1 NQM C6 C5 SING N N 2 NQM C6 O9 SING N N 3 NQM O4 C3 DOUB N N 4 NQM C7 C5 DOUB N E 5 NQM C7 C3 SING N N 6 NQM C5 C4 SING N N 7 NQM C3 O5 SING N N 8 NQM O3 C2 DOUB N N 9 NQM C4 C2 SING N N 10 NQM C2 C1 SING N N 11 NQM C1 O1 DOUB N N 12 NQM C1 O2 SING N N 13 NQM C7 H1 SING N N 14 NQM C4 H2 SING N N 15 NQM C4 H3 SING N N 16 NQM O2 H4 SING N N 17 NQM O5 H5 SING N N 18 NQM O9 H6 SING N N 19 # # 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 NQM SMILES ACDLabs 12.01 "O=C(C(CC(=C/C(O)=O)\C(O)=O)=O)O" NQM InChI InChI 1.03 "InChI=1S/C7H6O7/c8-4(7(13)14)1-3(6(11)12)2-5(9)10/h2H,1H2,(H,9,10)(H,11,12)(H,13,14)/b3-2+" NQM InChIKey InChI 1.03 ODTDYYZJDQGKQT-NSCUHMNNSA-N NQM SMILES_CANONICAL CACTVS 3.385 "OC(=O)\C=C(CC(=O)C(O)=O)\C(O)=O" NQM SMILES CACTVS 3.385 "OC(=O)C=C(CC(=O)C(O)=O)C(O)=O" NQM SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C(/C(=C\C(=O)O)/C(=O)O)C(=O)C(=O)O" NQM SMILES "OpenEye OEToolkits" 2.0.7 "C(C(=CC(=O)O)C(=O)O)C(=O)C(=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 NQM "SYSTEMATIC NAME" ACDLabs 12.01 "(1E)-4-oxobut-1-ene-1,2,4-tricarboxylic acid" NQM "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(~{E})-4-oxidanylidenebut-1-ene-1,2,4-tricarboxylic 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 NQM "Create component" 2019-05-24 RCSB NQM "Initial release" 2019-07-31 RCSB ##