Chemical Components in the PDB

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476 : Summary

Code

476

One-letter code

X

Molecule name

3-butyl-1-(2,2-diphosphonoethyl)pyridinium

Systematic names

ProgramVersionName
ACDLabs 12.01 3-butyl-1-(2,2-diphosphonoethyl)pyridinium
OpenEye OEToolkits 1.7.6 [2-(3-butylpyridin-1-ium-1-yl)-1-phosphono-ethyl]phosphonic acid

Formula

C11 H20 N O6 P2

Formal charge

1

Molecular weight

324.227 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=P(O)(O)C(P(=O)(O)O)C[n+]1cccc(c1)CCCC
SMILES CACTVS 3.370 CCCCc1ccc[n+](CC([P](O)(O)=O)[P](O)(O)=O)c1
SMILES OpenEye OEToolkits 1.7.6 CCCCc1ccc[n+](c1)CC(P(=O)(O)O)P(=O)(O)O
Canonical SMILES CACTVS 3.370 CCCCc1ccc[n+](CC([P](O)(O)=O)[P](O)(O)=O)c1
Canonical SMILES OpenEye OEToolkits 1.7.6 CCCCc1ccc[n+](c1)CC(P(=O)(O)O)P(=O)(O)O

IUPAC InChI

InChI=1S/C11H19NO6P2/c1-2-3-5-10-6-4-7-12(8-10)9-11(19(13,14)15)20(16,17)18/h4,6-8,11H,2-3,5,9H2,1H3,(H3-,13,14,15,16,17,18)/p+1

IUPAC InChI key

QVWIHYAQHVVJSB-UHFFFAOYSA-O
476

wwPDB Information

Atom count

40 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-04-05

Last modified at

2014-02-28

Status

Released

Obsoleted

Not Assigned