Chemical Components in the PDB

pdbe.org/chem
spacer

4MV : Summary

Code

4MV

One-letter code

X

Molecule name

4-METHYL VALERIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 4-methylpentanoic acid
OpenEye OEToolkits 1.5.0 4-methylpentanoic acid

Formula

C6 H12 O2

Formal charge

0

Molecular weight

116.158 Da

SMILES

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

IUPAC InChI

InChI=1S/C6H12O2/c1-5(2)3-4-6(7)8/h5H,3-4H2,1-2H3,(H,7,8)

IUPAC InChI key

FGKJLKRYENPLQH-UHFFFAOYSA-N
4MV

wwPDB Information

Atom count

20 (8 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2001-02-09

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned