Chemical Components in the PDB

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B85 : Summary

Code

B85

One-letter code

X

Molecule name

benzylphosphonic acid

Systematic names

ProgramVersionName
ACDLabs 11.02 benzylphosphonic acid
OpenEye OEToolkits 1.6.1 phenylmethylphosphonic acid

Formula

C7 H9 O3 P

Formal charge

0

Molecular weight

172.118 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 11.02 O=P(O)(O)Cc1ccccc1
SMILES CACTVS 3.352 O[P](O)(=O)Cc1ccccc1
SMILES OpenEye OEToolkits 1.7.0 c1ccc(cc1)CP(=O)(O)O
Canonical SMILES CACTVS 3.352 O[P](O)(=O)Cc1ccccc1
Canonical SMILES OpenEye OEToolkits 1.7.0 c1ccc(cc1)CP(=O)(O)O

IUPAC InChI

InChI=1S/C7H9O3P/c8-11(9,10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,8,9,10)

IUPAC InChI key

OGBVRMYSNSKIEF-UHFFFAOYSA-N
B85

wwPDB Information

Atom count

20 (11 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-08-19

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned