Chemical Components in the PDB

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MAH : Summary

Code

MAH

One-letter code

X

Molecule name

3-HYDROXY-3-METHYL-GLUTARIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 3-hydroxy-3-methylpentanedioic acid
OpenEye OEToolkits 1.5.0 3-hydroxy-3-methyl-pentanedioic acid

Formula

C6 H10 O5

Formal charge

0

Molecular weight

162.141 Da

SMILES

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

IUPAC InChI

InChI=1S/C6H10O5/c1-6(11,2-4(7)8)3-5(9)10/h11H,2-3H2,1H3,(H,7,8)(H,9,10)

IUPAC InChI key

NPOAOTPXWNWTSH-UHFFFAOYSA-N
MAH

wwPDB Information

Atom count

21 (11 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2000-01-12

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned