Chemical Components in the PDB

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MSU : Summary

Code

MSU

One-letter code

X

Molecule name

SUCCINIC ACID MONOMETHYL ESTER

Systematic names

ProgramVersionName
ACDLabs 12.01 4-methoxy-4-oxobutanoic acid
OpenEye OEToolkits 1.7.0 4-methoxy-4-oxo-butanoic acid

Formula

C5 H8 O4

Formal charge

0

Molecular weight

132.115 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)CCC(=O)OC
SMILES CACTVS 3.370 COC(=O)CCC(O)=O
SMILES OpenEye OEToolkits 1.7.0 COC(=O)CCC(=O)O
Canonical SMILES CACTVS 3.370 COC(=O)CCC(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.0 COC(=O)CCC(=O)O

IUPAC InChI

InChI=1S/C5H8O4/c1-9-5(8)3-2-4(6)7/h2-3H2,1H3,(H,6,7)

IUPAC InChI key

JDRMYOQETPMYQX-UHFFFAOYSA-N
MSU

wwPDB Information

Atom count

17 (9 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2023-11-03

Status

Released

Obsoleted

Not Assigned