Chemical Components in the PDB

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PEQ : Summary

Code

PEQ

One-letter code

X

Molecule name

L-PHOSPHOLACTATE

Systematic names

ProgramVersionName
ACDLabs 10.04 (2S)-2-(phosphonooxy)propanoic acid
OpenEye OEToolkits 1.5.0 (2S)-2-phosphonooxypropanoic acid

Formula

C3 H7 O6 P

Formal charge

0

Molecular weight

170.058 Da

SMILES

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

IUPAC InChI

InChI=1S/C3H7O6P/c1-2(3(4)5)9-10(6,7)8/h2H,1H3,(H,4,5)(H2,6,7,8)/t2-/m0/s1

IUPAC InChI key

CSZRNWHGZPKNKY-REOHCLBHSA-N
PEQ

wwPDB Information

Atom count

17 (10 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2001-06-18

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned