Chemical Components in the PDB

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5HG : Summary

Code

5HG

One-letter code

X

Molecule name

{[2-(6-AMINO-9H-PURIN-9-YL)ETHOXY]METHYL}PHOSPHONIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 {[2-(6-amino-9H-purin-9-yl)ethoxy]methyl}phosphonic acid
OpenEye OEToolkits 1.5.0 2-(6-aminopurin-9-yl)ethoxymethylphosphonic acid

Formula

C8 H12 N5 O4 P

Formal charge

0

Molecular weight

273.186 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=P(O)(O)COCCn1c2ncnc(c2nc1)N
SMILES CACTVS 3.341 Nc1ncnc2n(CCOC[P](O)(O)=O)cnc12
SMILES OpenEye OEToolkits 1.5.0 c1nc(c2c(n1)n(cn2)CCOCP(=O)(O)O)N
Canonical SMILES CACTVS 3.341 Nc1ncnc2n(CCOC[P](O)(O)=O)cnc12
Canonical SMILES OpenEye OEToolkits 1.5.0 c1nc(c2c(n1)n(cn2)CCOCP(=O)(O)O)N

IUPAC InChI

InChI=1S/C8H12N5O4P/c9-7-6-8(11-3-10-7)13(4-12-6)1-2-17-5-18(14,15)16/h3-4H,1-2,5H2,(H2,9,10,11)(H2,14,15,16)

IUPAC InChI key

SUPKOOSCJHTBAH-UHFFFAOYSA-N
5HG

wwPDB Information

Atom count

30 (18 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2006-02-23

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned