Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

SIN : Summary

Code

SIN

One-letter code

X

Molecule name

SUCCINIC ACID

Systematic names

ProgramVersionName
ACDLabs 12.01 butanedioic acid
OpenEye OEToolkits 1.7.0 butanedioic acid

Formula

C4 H6 O4

Formal charge

0

Molecular weight

118.088 Da

SMILES

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

IUPAC InChI

InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)

IUPAC InChI key

KDYFGRWQOYBRFD-UHFFFAOYSA-N

Is part of

VPF
SIN

wwPDB Information

Atom count

14 (8 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

ATOMP

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned