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                    2024-09-27 
_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 
_chem_comp.pdbx_pcm                              Y 
# 
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 
MSU "Modify PCM"        2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            MSU 
_pdbx_chem_comp_pcm.modified_residue_id                ? 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           "Non-standard residue" 
_pdbx_chem_comp_pcm.position                           "Amino-acid side chain and backbone" 
_pdbx_chem_comp_pcm.polypeptide_position               N-terminal 
_pdbx_chem_comp_pcm.comp_id_linking_atom               ? 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   ? 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
