Chemical Components in the PDB

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DP6 : Summary

Code

DP6

One-letter code

X

Molecule name

(3R)-3-HYDROXY-5-{[(R)-HYDROXY(PHOSPHONOOXY)PHOSPHORYL]OXY}-3-METHYLPENTANOIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 (3R)-3-hydroxy-5-{[(R)-hydroxy(phosphonooxy)phosphoryl]oxy}-3-methylpentanoic acid
OpenEye OEToolkits 1.5.0 (3R)-3-hydroxy-5-(hydroxy-phosphonooxy-phosphoryl)oxy-3-methyl-pentanoic acid

Formula

C6 H14 O10 P2

Formal charge

0

Molecular weight

308.117 Da

SMILES

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

IUPAC InChI

InChI=1S/C6H14O10P2/c1-6(9,4-5(7)8)2-3-15-18(13,14)16-17(10,11)12/h9H,2-4H2,1H3,(H,7,8)(H,13,14)(H2,10,11,12)/t6-/m1/s1

IUPAC InChI key

SIGQQUBJQXSAMW-ZCFIWIBFSA-N
DP6

wwPDB Information

Atom count

32 (18 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2007-02-15

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned