Chemical Components in the PDB

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PPR : Summary

Code

PPR

One-letter code

X

Molecule name

PHOSPHONOPYRUVATE

Systematic names

ProgramVersionName
ACDLabs 10.04 2-oxo-3-phosphonopropanoic acid
OpenEye OEToolkits 1.5.0 2-oxo-3-phosphono-propanoic acid

Formula

C3 H5 O6 P

Formal charge

0

Molecular weight

168.042 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)C(=O)CP(=O)(O)O
SMILES CACTVS 3.341 OC(=O)C(=O)C[P](O)(O)=O
SMILES OpenEye OEToolkits 1.5.0 C(C(=O)C(=O)O)P(=O)(O)O
Canonical SMILES CACTVS 3.341 OC(=O)C(=O)C[P](O)(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 C(C(=O)C(=O)O)P(=O)(O)O

IUPAC InChI

InChI=1S/C3H5O6P/c4-2(3(5)6)1-10(7,8)9/h1H2,(H,5,6)(H2,7,8,9)

IUPAC InChI key

CHDDAVCOAOFSLD-UHFFFAOYSA-N
PPR

wwPDB Information

Atom count

15 (10 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2001-11-14

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned