Chemical Components in the PDB

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PHS : Summary

Code

PHS

One-letter code

X

Molecule name

PHOSPHONIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 phosphonic acid
OpenEye OEToolkits 1.5.0 phosphonic acid

Formula

H3 O3 P

Formal charge

0

Molecular weight

81.996 Da

SMILES

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

IUPAC InChI

InChI=1S/H3O3P/c1-4(2)3/h4H,(H2,1,2,3)

IUPAC InChI key

ABLZXFCXXLZCGV-UHFFFAOYSA-N
PHS

wwPDB Information

Atom count

7 (4 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