Chemical Components in the PDB

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GB : Summary

Code

GB

One-letter code

X

Molecule name

METHYLPHOSPHONIC ACID ESTER GROUP

Systematic names

ProgramVersionName
ACDLabs 10.04 methylphosphonic acid
OpenEye OEToolkits 1.5.0 methylphosphonic acid

Formula

C H5 O3 P

Formal charge

0

Molecular weight

96.022 Da

SMILES

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

IUPAC InChI

InChI=1S/CH5O3P/c1-5(2,3)4/h1H3,(H2,2,3,4)

IUPAC InChI key

YACKEPLHDIMKIO-UHFFFAOYSA-N
GB

wwPDB Information

Atom count

10 (5 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