Chemical Components in the PDB

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PEP : Summary

Code

PEP

One-letter code

X

Molecule name

PHOSPHOENOLPYRUVATE

Systematic names

ProgramVersionName
ACDLabs 10.04 2-(phosphonooxy)prop-2-enoic acid
OpenEye OEToolkits 1.5.0 2-phosphonooxyprop-2-enoic acid

Formula

C3 H5 O6 P

Formal charge

0

Molecular weight

168.042 Da

SMILES

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

IUPAC InChI

InChI=1S/C3H5O6P/c1-2(3(4)5)9-10(6,7)8/h1H2,(H,4,5)(H2,6,7,8)

IUPAC InChI key

DTBNBXWJWCWCIK-UHFFFAOYSA-N
PEP

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

1999-07-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned