data_E7Z # _chem_comp.id E7Z _chem_comp.name "1-methyl-5-oxidanyl-4-oxidanylidene-pyridine-2-carboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H7 N O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-02-27 _chem_comp.pdbx_modified_date 2018-10-05 _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 169.135 _chem_comp.one_letter_code ? _chem_comp.three_letter_code E7Z _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 6FUL _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 E7Z C4 C1 C 0 1 N N N 23.510 5.648 13.961 1.540 0.930 -0.015 C4 E7Z 1 E7Z C5 C2 C 0 1 N N N 22.915 6.756 14.032 0.150 1.203 -0.021 C5 E7Z 2 E7Z C6 C3 C 0 1 N N N 22.920 7.624 12.836 -0.730 0.164 -0.004 C6 E7Z 3 E7Z C7 C4 C 0 1 N N N 22.202 8.953 12.892 -2.185 0.435 -0.011 C7 E7Z 4 E7Z N N1 N 0 1 N N N 23.553 7.248 11.713 -0.282 -1.125 0.018 N E7Z 5 E7Z C1 C5 C 0 1 N N N 23.553 8.114 10.539 -1.254 -2.221 0.035 C1 E7Z 6 E7Z C2 C6 C 0 1 N N N 24.204 6.024 11.656 1.041 -1.412 0.024 C2 E7Z 7 E7Z C3 C7 C 0 1 N N N 24.204 5.224 12.731 1.968 -0.419 0.003 C3 E7Z 8 E7Z O1 O1 O 0 1 N N N 23.554 4.792 15.032 2.354 1.842 -0.030 O1 E7Z 9 E7Z O2 O2 O 0 1 N N N 22.861 10.008 12.744 -2.973 -0.483 -0.112 O2 E7Z 10 E7Z O3 O3 O 0 1 N N N 20.959 8.938 13.085 -2.635 1.700 0.096 O3 E7Z 11 E7Z O4 O4 O 0 1 N N N 24.840 3.984 12.722 3.295 -0.718 0.010 O4 E7Z 12 E7Z H1 H1 H 0 1 N N N 22.416 7.062 14.940 -0.207 2.222 -0.039 H1 E7Z 13 E7Z H2 H2 H 0 1 N N N 22.995 9.035 10.762 -1.573 -2.440 -0.984 H2 E7Z 14 E7Z H3 H3 H 0 1 N N N 24.589 8.369 10.272 -0.793 -3.108 0.470 H3 E7Z 15 E7Z H4 H4 H 0 1 N N N 23.075 7.591 9.698 -2.118 -1.931 0.632 H4 E7Z 16 E7Z H5 H5 H 0 1 N N N 24.708 5.718 10.751 1.363 -2.443 0.041 H5 E7Z 17 E7Z H7 H7 H 0 1 N N N 20.629 9.829 13.097 -3.593 1.827 0.087 H7 E7Z 18 E7Z H8 H8 H 0 1 N N N 24.733 3.566 13.569 3.873 0.057 -0.007 H8 E7Z 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 E7Z C1 N SING N N 1 E7Z C2 N SING N N 2 E7Z C2 C3 DOUB N N 3 E7Z N C6 SING N N 4 E7Z O4 C3 SING N N 5 E7Z C3 C4 SING N N 6 E7Z O2 C7 DOUB N N 7 E7Z C6 C7 SING N N 8 E7Z C6 C5 DOUB N N 9 E7Z C7 O3 SING N N 10 E7Z C4 C5 SING N N 11 E7Z C4 O1 DOUB N N 12 E7Z C5 H1 SING N N 13 E7Z C1 H2 SING N N 14 E7Z C1 H3 SING N N 15 E7Z C1 H4 SING N N 16 E7Z C2 H5 SING N N 17 E7Z O3 H7 SING N N 18 E7Z O4 H8 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 E7Z InChI InChI 1.03 "InChI=1S/C7H7NO4/c1-8-3-6(10)5(9)2-4(8)7(11)12/h2-3,10H,1H3,(H,11,12)" E7Z InChIKey InChI 1.03 XWHROGRDGWNCHV-UHFFFAOYSA-N E7Z SMILES_CANONICAL CACTVS 3.385 "CN1C=C(O)C(=O)C=C1C(O)=O" E7Z SMILES CACTVS 3.385 "CN1C=C(O)C(=O)C=C1C(O)=O" E7Z SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CN1C=C(C(=O)C=C1C(=O)O)O" E7Z SMILES "OpenEye OEToolkits" 2.0.6 "CN1C=C(C(=O)C=C1C(=O)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 E7Z "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "1-methyl-5-oxidanyl-4-oxidanylidene-pyridine-2-carboxylic 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 E7Z "Create component" 2018-02-27 RCSB E7Z "Initial release" 2018-10-10 RCSB #