data_MSU # _chem_comp.id MSU _chem_comp.name "SUCCINIC ACID MONOMETHYL ESTER" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C5 H8 O4" _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 2023-11-03 _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 132.115 _chem_comp.one_letter_code ? _chem_comp.three_letter_code MSU _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 1HNE _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.pdbx_backbone_atom_flag _chem_comp_atom.pdbx_n_terminal_atom_flag _chem_comp_atom.pdbx_c_terminal_atom_flag _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 MSU C1 C1 C 0 1 N N N Y N Y 33.826 17.905 52.073 -2.368 -0.051 0.002 C1 MSU 1 MSU O1 O1 O 0 1 N N N Y N Y 33.975 17.736 53.312 -2.497 -1.252 0.001 O1 MSU 2 MSU C2 C2 C 0 1 N N N N N N 33.313 19.327 51.920 -0.990 0.559 0.002 C2 MSU 3 MSU C3 C3 C 0 1 N N N N N N 31.964 19.722 52.275 0.060 -0.553 0.000 C3 MSU 4 MSU C4 C4 C 0 1 N N N N N N 31.162 19.889 53.590 1.438 0.057 0.000 C4 MSU 5 MSU OT1 OT1 O 0 1 N N N N N N 31.963 19.789 54.504 1.567 1.258 0.001 OT1 MSU 6 MSU OT2 OT2 O 0 1 N N N N N N 30.116 18.972 53.555 2.522 -0.734 -0.001 OT2 MSU 7 MSU CT CT C 0 1 N N N N N N 29.351 18.973 54.782 3.817 -0.078 -0.001 CT MSU 8 MSU OXT OXT O 0 1 N Y N Y N Y 33.875 16.981 51.140 -3.453 0.741 -0.003 OXT MSU 9 MSU H21 H21 H 0 1 N N N N N N 33.969 19.940 52.555 -0.867 1.177 -0.888 H21 MSU 10 MSU H22 H22 H 0 1 N N N N N N 33.407 19.554 50.848 -0.866 1.176 0.892 H22 MSU 11 MSU H31 H31 H 0 1 N N N N N N 31.919 20.740 51.861 -0.064 -1.171 0.890 H31 MSU 12 MSU H32 H32 H 0 1 N N N N N N 31.369 18.959 51.752 -0.065 -1.169 -0.890 H32 MSU 13 MSU HT1 HT1 H 0 1 N N N N N N 28.538 18.236 54.709 3.909 0.545 -0.891 HT1 MSU 14 MSU HT2 HT2 H 0 1 N N N N N N 30.009 18.711 55.624 3.909 0.544 0.890 HT2 MSU 15 MSU HT3 HT3 H 0 1 N N N N N N 28.924 19.973 54.947 4.606 -0.830 -0.002 HT3 MSU 16 MSU HXT HXT H 0 1 N Y N Y N Y 34.044 16.136 51.539 -4.315 0.304 -0.007 HXT MSU 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 MSU C1 O1 DOUB N N 1 MSU C1 C2 SING N N 2 MSU C1 OXT SING N N 3 MSU C2 C3 SING N N 4 MSU C2 H21 SING N N 5 MSU C2 H22 SING N N 6 MSU C3 C4 SING N N 7 MSU C3 H31 SING N N 8 MSU C3 H32 SING N N 9 MSU C4 OT1 DOUB N N 10 MSU C4 OT2 SING N N 11 MSU OT2 CT SING N N 12 MSU CT HT1 SING N N 13 MSU CT HT2 SING N N 14 MSU CT HT3 SING N N 15 MSU OXT HXT 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 MSU SMILES ACDLabs 12.01 "O=C(O)CCC(=O)OC" MSU SMILES_CANONICAL CACTVS 3.370 "COC(=O)CCC(O)=O" MSU SMILES CACTVS 3.370 "COC(=O)CCC(O)=O" MSU SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "COC(=O)CCC(=O)O" MSU SMILES "OpenEye OEToolkits" 1.7.0 "COC(=O)CCC(=O)O" MSU InChI InChI 1.03 "InChI=1S/C5H8O4/c1-9-5(8)3-2-4(6)7/h2-3H2,1H3,(H,6,7)" MSU InChIKey InChI 1.03 JDRMYOQETPMYQX-UHFFFAOYSA-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 MSU "SYSTEMATIC NAME" ACDLabs 12.01 "4-methoxy-4-oxobutanoic acid" MSU "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "4-methoxy-4-oxo-butanoic 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 MSU "Create component" 1999-07-08 RCSB MSU "Modify descriptor" 2011-06-04 RCSB MSU "Modify backbone" 2023-11-03 PDBE #