data_OXP # _chem_comp.id OXP _chem_comp.name "2-OXO-3-PENTENOIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C5 H6 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _chem_comp.pdbx_modified_date 2011-06-04 _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 114.099 _chem_comp.one_letter_code ? _chem_comp.three_letter_code OXP _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1BJP _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 OXP C2 C2 C 0 1 N N N 15.957 -1.970 -4.703 0.117 0.000 -0.017 C2 OXP 1 OXP C3 C3 C 0 1 N N N 15.360 -3.337 -4.981 -1.021 0.000 0.903 C3 OXP 2 OXP C5 C5 C 0 1 N N N 13.009 -2.683 -4.520 0.592 0.000 2.765 C5 OXP 3 OXP O3 O3 O 0 1 N N N 15.325 -1.023 -4.206 1.251 0.000 0.418 O3 OXP 4 OXP C1 C1 C 0 1 N N N 17.385 -1.800 -4.981 -0.114 0.000 -1.491 C1 OXP 5 OXP O1 O1 O 0 1 N N N 17.803 -2.240 -6.011 -1.246 0.000 -1.927 O1 OXP 6 OXP O2 O2 O 0 1 N N N 18.202 -1.155 -4.144 0.931 0.000 -2.337 O2 OXP 7 OXP C4 C4 C 0 1 N N N 14.056 -3.697 -4.884 -0.813 0.000 2.224 C4 OXP 8 OXP H3 H3 H 0 1 N N N 15.966 -4.200 -5.302 -2.029 0.000 0.516 H3 OXP 9 OXP H51 1H5 H 0 1 N N N 11.937 -2.979 -4.440 0.562 0.000 3.854 H51 OXP 10 OXP H52 2H5 H 0 1 N N N 13.309 -2.199 -3.561 1.116 -0.890 2.416 H52 OXP 11 OXP H53 3H5 H 0 1 N N N 13.083 -1.831 -5.236 1.116 0.890 2.416 H53 OXP 12 OXP HO2 HO2 H 0 1 N N N 19.128 -1.044 -4.324 0.781 0.000 -3.292 HO2 OXP 13 OXP H4 H4 H 0 1 N N N 13.856 -4.761 -5.090 -1.653 0.000 2.903 H4 OXP 14 # 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 OXP C2 C3 SING N N 1 OXP C2 O3 DOUB N N 2 OXP C2 C1 SING N N 3 OXP C3 C4 DOUB N Z 4 OXP C3 H3 SING N N 5 OXP C5 C4 SING N N 6 OXP C5 H51 SING N N 7 OXP C5 H52 SING N N 8 OXP C5 H53 SING N N 9 OXP C1 O1 DOUB N N 10 OXP C1 O2 SING N N 11 OXP O2 HO2 SING N N 12 OXP C4 H4 SING N N 13 # 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 OXP SMILES ACDLabs 10.04 "O=C(\C=C/C)C(=O)O" OXP SMILES_CANONICAL CACTVS 3.341 "C\C=C/C(=O)C(O)=O" OXP SMILES CACTVS 3.341 "CC=CC(=O)C(O)=O" OXP SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C\C=C/C(=O)C(=O)O" OXP SMILES "OpenEye OEToolkits" 1.5.0 "CC=CC(=O)C(=O)O" OXP InChI InChI 1.03 "InChI=1S/C5H6O3/c1-2-3-4(6)5(7)8/h2-3H,1H3,(H,7,8)/b3-2-" OXP InChIKey InChI 1.03 IWARWSDDJHGZOW-IHWYPQMZSA-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 OXP "SYSTEMATIC NAME" ACDLabs 10.04 "(3Z)-2-oxopent-3-enoic acid" OXP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(Z)-2-oxopent-3-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 OXP "Create component" 1999-07-08 RCSB OXP "Modify descriptor" 2011-06-04 RCSB #