Chemical Components in the PDB

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4GA : Summary

Code

4GA

One-letter code

X

Molecule name

1-butyl-3-(2-hydroxy-2,2-diphosphonoethyl)-1H-imidazol-3-ium

Systematic names

ProgramVersionName
ACDLabs 12.01 1-butyl-3-(2-hydroxy-2,2-diphosphonoethyl)-1H-imidazol-3-ium
OpenEye OEToolkits 1.7.6 [2-(3-butylimidazol-1-ium-1-yl)-1-oxidanyl-1-phosphono-ethyl]phosphonic acid

Formula

C9 H19 N2 O7 P2

Formal charge

1

Molecular weight

329.204 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=P(O)(O)C(O)(P(=O)(O)O)C[n+]1ccn(c1)CCCC
SMILES CACTVS 3.370 CCCCn1cc[n+](CC(O)([P](O)(O)=O)[P](O)(O)=O)c1
SMILES OpenEye OEToolkits 1.7.6 CCCCn1cc[n+](c1)CC(O)(P(=O)(O)O)P(=O)(O)O
Canonical SMILES CACTVS 3.370 CCCCn1cc[n+](CC(O)([P](O)(O)=O)[P](O)(O)=O)c1
Canonical SMILES OpenEye OEToolkits 1.7.6 CCCCn1cc[n+](c1)CC(O)(P(=O)(O)O)P(=O)(O)O

IUPAC InChI

InChI=1S/C9H18N2O7P2/c1-2-3-4-10-5-6-11(8-10)7-9(12,19(13,14)15)20(16,17)18/h5-6,8,12H,2-4,7H2,1H3,(H3-,13,14,15,16,17,18)/p+1

IUPAC InChI key

JCMWHMYRNYPQAZ-UHFFFAOYSA-O
4GA

wwPDB Information

Atom count

39 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-08-06

Last modified at

2013-05-03

Status

Released

Obsoleted

Not Assigned