Chemical Components in the PDB

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PMV : Summary

Code

PMV

One-letter code

X

Molecule name

(3R)-3-HYDROXY-3-METHYL-5-(PHOSPHONOOXY)PENTANOIC ACID

Synonyms

PHOSPHOMEVALONATE

Systematic names

ProgramVersionName
ACDLabs 10.04 (3R)-3-hydroxy-3-methyl-5-(phosphonooxy)pentanoic acid
OpenEye OEToolkits 1.5.0 (3R)-3-hydroxy-3-methyl-5-phosphonooxy-pentanoic acid

Formula

C6 H13 O7 P

Formal charge

0

Molecular weight

228.137 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=P(O)(O)OCCC(O)(C)CC(=O)O
SMILES CACTVS 3.341 C[C](O)(CCO[P](O)(O)=O)CC(O)=O
SMILES OpenEye OEToolkits 1.5.0 CC(CCOP(=O)(O)O)(CC(=O)O)O
Canonical SMILES CACTVS 3.341 C[C@@](O)(CCO[P](O)(O)=O)CC(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 C[C@@](CCOP(=O)(O)O)(CC(=O)O)O

IUPAC InChI

InChI=1S/C6H13O7P/c1-6(9,4-5(7)8)2-3-13-14(10,11)12/h9H,2-4H2,1H3,(H,7,8)(H2,10,11,12)/t6-/m1/s1

IUPAC InChI key

OKZYCXHTTZZYSK-ZCFIWIBFSA-N
PMV

wwPDB Information

Atom count

27 (14 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2007-04-30

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned