Chemical Components in the PDB

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P2H : Summary

Code

P2H

One-letter code

X

Molecule name

1-(2-hydroxy-2,2-diphosphonoethyl)-3-phenylpyridinium

Systematic names

ProgramVersionName
ACDLabs 11.02 1-(2-hydroxy-2,2-diphosphonoethyl)-3-phenylpyridinium
OpenEye OEToolkits 1.6.1 [1-hydroxy-2-(3-phenylpyridin-1-ium-1-yl)-1-phosphono-ethyl]phosphonic acid

Formula

C13 H16 N O7 P2

Formal charge

1

Molecular weight

360.216 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 11.02 O=P(O)(O)C(O)(P(=O)(O)O)C[n+]2cccc(c1ccccc1)c2
SMILES CACTVS 3.352 OC(C[n+]1cccc(c1)c2ccccc2)([P](O)(O)=O)[P](O)(O)=O
SMILES OpenEye OEToolkits 1.7.0 c1ccc(cc1)c2ccc[n+](c2)CC(O)(P(=O)(O)O)P(=O)(O)O
Canonical SMILES CACTVS 3.352 OC(C[n+]1cccc(c1)c2ccccc2)([P](O)(O)=O)[P](O)(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.0 c1ccc(cc1)c2ccc[n+](c2)CC(O)(P(=O)(O)O)P(=O)(O)O

IUPAC InChI

InChI=1S/C13H15NO7P2/c15-13(22(16,17)18,23(19,20)21)10-14-8-4-7-12(9-14)11-5-2-1-3-6-11/h1-9,15H,10H2,(H3-,16,17,18,19,20,21)/p+1

IUPAC InChI key

ZYEONEYSNIUGRA-UHFFFAOYSA-O
P2H

wwPDB Information

Atom count

39 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-07-30

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned