Chemical Components in the PDB

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GUA : Summary

Code

GUA

One-letter code

X

Molecule name

GLUTARIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 pentanedioic acid
OpenEye OEToolkits 1.5.0 pentanedioic acid

Formula

C5 H8 O4

Formal charge

0

Molecular weight

132.115 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)CCCC(=O)O
SMILES CACTVS 3.341 OC(=O)CCCC(O)=O
SMILES OpenEye OEToolkits 1.5.0 C(CC(=O)O)CC(=O)O
Canonical SMILES CACTVS 3.341 OC(=O)CCCC(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 C(CC(=O)O)CC(=O)O

IUPAC InChI

InChI=1S/C5H8O4/c6-4(7)2-1-3-5(8)9/h1-3H2,(H,6,7)(H,8,9)

IUPAC InChI key

JFCQEDHGNNZCLN-UHFFFAOYSA-N
GUA

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

2011-06-04

Status

Released

Obsoleted

Not Assigned