Chemical Components in the PDB

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PAE : Summary

Code

PAE

One-letter code

X

Molecule name

PHOSPHONOACETIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 phosphonoacetic acid
OpenEye OEToolkits 1.5.0 2-phosphonoethanoic acid

Formula

C2 H5 O5 P

Formal charge

0

Molecular weight

140.032 Da

SMILES

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

IUPAC InChI

InChI=1S/C2H5O5P/c3-2(4)1-8(5,6)7/h1H2,(H,3,4)(H2,5,6,7)

IUPAC InChI key

XUYJLQHKOGNDPB-UHFFFAOYSA-N
PAE

wwPDB Information

Atom count

13 (8 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2000-05-01

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned