data_MSU
# 
_chem_comp.id                                    MSU 
_chem_comp.name                                  "SUCCINIC ACID MONOMETHYL ESTER" 
_chem_comp.type                                  "L-PEPTIDE LINKING" 
_chem_comp.pdbx_type                             ATOMP 
_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                    2009-01-07 
_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                       X 
_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        ? 
_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                  EBI 
# 
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 
MSU C1  C1  C 0 1 N N N 33.826 17.905 52.073 0.057  0.000  -2.371 C1  MSU 1  
MSU O1  O1  O 0 1 N N N 33.975 17.736 53.312 1.259  0.000  -2.493 O1  MSU 2  
MSU C2  C2  C 0 1 N N N 33.313 19.327 51.920 -0.561 0.000  -0.997 C2  MSU 3  
MSU C3  C3  C 0 1 N N N 31.964 19.722 52.275 0.544  0.000  0.059  C3  MSU 4  
MSU C4  C4  C 0 1 N N N 31.162 19.889 53.590 -0.073 0.000  1.433  C4  MSU 5  
MSU OT1 OT1 O 0 1 N N N 31.963 19.789 54.504 -1.276 0.000  1.554  OT1 MSU 6  
MSU OT2 OT2 O 0 1 N N N 30.116 18.972 53.555 0.710  0.000  2.522  OT2 MSU 7  
MSU CT  CT  C 0 1 N N N 29.351 18.973 54.782 0.114  0.000  3.846  CT  MSU 8  
MSU OXT OXT O 0 1 N Y N 33.875 16.981 51.140 -0.726 0.000  -3.461 OXT MSU 9  
MSU H21 1H2 H 0 1 N N N 34.012 19.995 52.473 -1.178 -0.890 -0.877 H21 MSU 10 
MSU H22 2H2 H 0 1 N N N 33.481 19.630 50.860 -1.178 0.890  -0.877 H22 MSU 11 
MSU H31 1H3 H 0 1 N N N 31.853 20.716 51.782 1.162  0.890  -0.060 H31 MSU 12 
MSU H32 2H3 H 0 1 N N N 31.330 19.024 51.678 1.162  -0.890 -0.060 H32 MSU 13 
MSU HT1 1HT H 0 1 N N N 28.512 18.238 54.754 0.902  0.000  4.600  HT1 MSU 14 
MSU HT2 2HT H 0 1 N N N 30.007 18.803 55.667 -0.503 0.890  3.967  HT2 MSU 15 
MSU HT3 3HT H 0 1 N N N 28.983 19.996 55.028 -0.503 -0.890 3.967  HT3 MSU 16 
MSU HXT HXT H 0 1 N Y N 33.762 17.108 50.205 -0.329 0.000  -4.342 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              10.04 "O=C(OC)CCC(=O)O"                                            
MSU InChI            InChI                1.02b "InChI=1/C5H8O4/c1-9-5(8)3-2-4(6)7/h2-3H2,1H3,(H,6,7)/f/h6H" 
MSU InChIKey         InChI                1.02b JDRMYOQETPMYQX-BRMMOCHJCH                                    
MSU SMILES_CANONICAL CACTVS               3.341 "COC(=O)CCC(O)=O"                                            
MSU SMILES           CACTVS               3.341 "COC(=O)CCC(O)=O"                                            
MSU SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "COC(=O)CCC(=O)O"                                            
MSU SMILES           "OpenEye OEToolkits" 1.5.0 "COC(=O)CCC(=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 
MSU "SYSTEMATIC NAME" ACDLabs              10.04 "4-methoxy-4-oxobutanoic acid"  
MSU "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "4-methoxy-4-oxo-butanoic acid" 
# 
