data_AW9 # _chem_comp.id AW9 _chem_comp.name "(2Z)-4-methoxy-4-oxobut-2-enoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C5 H6 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-11-27 _chem_comp.pdbx_modified_date 2019-08-23 _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 130.099 _chem_comp.one_letter_code ? _chem_comp.three_letter_code AW9 _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 6IQ6 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # # 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 AW9 O3 O1 O 0 1 N N N -14.602 8.010 49.962 1.151 -1.004 -0.595 O3 AW9 1 AW9 C4 C1 C 0 1 N N N -15.568 7.828 50.665 1.824 -0.113 -0.119 C4 AW9 2 AW9 O2 O2 O 0 1 N N N -15.609 8.661 51.711 3.115 -0.339 0.196 O2 AW9 3 AW9 C3 C2 C 0 1 N N N -16.643 6.753 50.378 1.232 1.219 0.110 C3 AW9 4 AW9 C2 C3 C 0 1 N N N -17.759 6.876 51.448 -0.081 1.413 -0.095 C2 AW9 5 AW9 C1 C4 C 0 1 N N N -17.275 6.843 52.905 -1.034 0.307 0.119 C1 AW9 6 AW9 O1 O3 O 0 1 N N N -17.679 6.004 53.703 -0.655 -0.731 0.624 O1 AW9 7 AW9 O O4 O 0 1 N N N -16.338 7.853 53.422 -2.323 0.447 -0.246 O AW9 8 AW9 C C5 C 0 1 N N N -15.805 7.781 54.742 -3.203 -0.683 -0.006 C AW9 9 AW9 H1 H1 H 0 1 N N N -14.854 9.238 51.687 3.460 -1.226 0.025 H1 AW9 10 AW9 H2 H2 H 0 1 N N N -16.620 6.038 49.569 1.854 2.037 0.442 H2 AW9 11 AW9 H4 H4 H 0 1 N N N -18.802 6.978 51.187 -0.440 2.380 -0.416 H4 AW9 12 AW9 H6 H6 H 0 1 N N N -15.131 8.634 54.913 -2.837 -1.551 -0.553 H6 AW9 13 AW9 H7 H7 H 0 1 N N N -16.628 7.812 55.472 -3.224 -0.907 1.061 H7 AW9 14 AW9 H8 H8 H 0 1 N N N -15.245 6.842 54.860 -4.210 -0.438 -0.345 H8 AW9 15 # # 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 AW9 O3 C4 DOUB N N 1 AW9 C3 C4 SING N N 2 AW9 C3 C2 DOUB N Z 3 AW9 C4 O2 SING N N 4 AW9 C2 C1 SING N N 5 AW9 C1 O SING N N 6 AW9 C1 O1 DOUB N N 7 AW9 O C SING N N 8 AW9 O2 H1 SING N N 9 AW9 C3 H2 SING N N 10 AW9 C2 H4 SING N N 11 AW9 C H6 SING N N 12 AW9 C H7 SING N N 13 AW9 C H8 SING N N 14 # # 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 AW9 SMILES ACDLabs 12.01 "O=C(O)\C=C/C(OC)=O" AW9 InChI InChI 1.03 "InChI=1S/C5H6O4/c1-9-5(8)3-2-4(6)7/h2-3H,1H3,(H,6,7)" AW9 InChIKey InChI 1.03 NKHAVTQWNUWKEO-UHFFFAOYSA-N AW9 SMILES_CANONICAL CACTVS 3.385 "COC(=O)\C=C/C(O)=O" AW9 SMILES CACTVS 3.385 "COC(=O)C=CC(O)=O" AW9 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "COC(=O)C=CC(=O)O" AW9 SMILES "OpenEye OEToolkits" 2.0.6 "COC(=O)C=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 AW9 "SYSTEMATIC NAME" ACDLabs 12.01 "(2Z)-4-methoxy-4-oxobut-2-enoic acid" AW9 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "4-methoxy-4-oxidanylidene-but-2-enoic 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 AW9 "Create component" 2018-11-27 PDBJ AW9 "Initial release" 2019-08-28 RCSB ##