data_6OD # _chem_comp.id 6OD _chem_comp.name "(2E,4E)-2-amino-6-oxohexa-2,4-dienoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H7 N O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-12-06 _chem_comp.pdbx_modified_date 2014-05-16 _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 141.125 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6OD _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 4I25 _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 6OD O2 O2 O 0 1 N N N -35.307 5.982 38.814 0.961 1.530 -0.190 O2 6OD 1 6OD C5 C5 C 0 1 N N N -35.081 6.698 39.790 1.824 0.690 -0.036 C5 6OD 2 6OD O1 O1 O 0 1 N N N -34.471 6.204 40.900 3.108 1.065 0.129 O1 6OD 3 6OD C4 C4 C 0 1 N N N -35.528 8.028 39.667 1.466 -0.744 -0.023 C4 6OD 4 6OD N N N 0 1 N N N -36.100 8.410 38.541 2.458 -1.703 0.014 N 6OD 5 6OD C3 C3 C 0 1 N N N -35.534 8.885 40.683 0.157 -1.119 -0.046 C3 6OD 6 6OD C2 C2 C 0 1 N N N -34.807 8.254 41.785 -0.856 -0.151 0.096 C2 6OD 7 6OD C1 C1 C 0 1 N N N -34.448 8.838 42.886 -2.163 -0.508 -0.038 C1 6OD 8 6OD C C C 0 1 N N N -33.806 7.784 43.618 -3.175 0.460 0.103 C 6OD 9 6OD O O O 0 1 N N N -33.630 6.711 43.029 -4.341 0.141 -0.017 O 6OD 10 6OD H1 H1 H 0 1 N N N -34.277 5.283 40.772 3.293 2.014 0.117 H1 6OD 11 6OD H2 H2 H 0 1 N N N -36.360 9.373 38.609 3.390 -1.436 0.030 H2 6OD 12 6OD H3 H3 H 0 1 N N N -35.990 9.864 40.693 -0.105 -2.159 -0.173 H3 6OD 13 6OD H5 H5 H 0 1 N N N -34.547 7.212 41.672 -0.595 0.875 0.311 H5 6OD 14 6OD H7 H7 H 0 1 N N N -34.596 9.867 43.180 -2.424 -1.533 -0.254 H7 6OD 15 6OD H9 H9 H 0 1 N N N -33.489 7.922 44.641 -2.914 1.485 0.319 H9 6OD 16 6OD H4 H4 H 0 1 N N N -35.458 8.291 37.784 2.223 -2.644 0.022 H4 6OD 17 # 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 6OD N C4 SING N N 1 6OD O2 C5 DOUB N N 2 6OD C4 C5 SING N N 3 6OD C4 C3 DOUB N E 4 6OD C5 O1 SING N N 5 6OD C3 C2 SING N N 6 6OD C2 C1 DOUB N E 7 6OD C1 C SING N N 8 6OD O C DOUB N N 9 6OD O1 H1 SING N N 10 6OD N H2 SING N N 11 6OD C3 H3 SING N N 12 6OD C2 H5 SING N N 13 6OD C1 H7 SING N N 14 6OD C H9 SING N N 15 6OD N H4 SING N N 16 # 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 6OD SMILES ACDLabs 12.01 "O=C(O)C(=C\C=C\C=O)/N" 6OD InChI InChI 1.03 "InChI=1S/C6H7NO3/c7-5(6(9)10)3-1-2-4-8/h1-4H,7H2,(H,9,10)/b2-1+,5-3+" 6OD InChIKey InChI 1.03 QCGTZPZKJPTAEP-NRNIAZNESA-N 6OD SMILES_CANONICAL CACTVS 3.370 "NC(=C/C=C/C=O)/C(O)=O" 6OD SMILES CACTVS 3.370 "NC(=CC=CC=O)C(O)=O" 6OD SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C(=C/C=O)\C=C(/C(=O)O)\N" 6OD SMILES "OpenEye OEToolkits" 1.7.6 "C(=CC=O)C=C(C(=O)O)N" # 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 6OD "SYSTEMATIC NAME" ACDLabs 12.01 "(2E,4E)-2-amino-6-oxohexa-2,4-dienoic acid" 6OD "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2E,4E)-2-azanyl-6-oxidanylidene-hexa-2,4-dienoic 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 6OD "Create component" 2012-12-06 RCSB 6OD "Initial release" 2014-05-21 RCSB #