Chemical Components in the PDB

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2JD : Summary

Code

2JD

One-letter code

X

Molecule name

(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoic acid
OpenEye OEToolkits 1.9.2 (2R)-3,3-dimethyl-2-oxidanyl-4-phosphonooxy-butanoic acid

Formula

C6 H13 O7 P

Formal charge

0

Molecular weight

228.137 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=P(OCC(C(O)C(=O)O)(C)C)(O)O
SMILES CACTVS 3.385 CC(C)(CO[P](O)(O)=O)[CH](O)C(O)=O
SMILES OpenEye OEToolkits 1.9.2 CC(C)(COP(=O)(O)O)C(C(=O)O)O
Canonical SMILES CACTVS 3.385 CC(C)(CO[P](O)(O)=O)[C@@H](O)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.9.2 CC(C)(COP(=O)(O)O)[C@H](C(=O)O)O

IUPAC InChI

InChI=1S/C6H13O7P/c1-6(2,4(7)5(8)9)3-13-14(10,11)12/h4,7H,3H2,1-2H3,(H,8,9)(H2,10,11,12)/t4-/m0/s1

IUPAC InChI key

SVZWVVFMSSSVKX-BYPYZUCNSA-N

Is part of

9Z6 , 9Z3
2JD

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

2014-04-03

Last modified at

2014-09-05

Status

Released

Obsoleted

Not Assigned