Chemical Components in the PDB

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8HX : Summary

Code

8HX

One-letter code

X

Molecule name

8-hydroxy-3,9-dihydro-1H-purine-2,6-dione

Synonyms

8-hydroxyxanthine

Systematic names

ProgramVersionName
ACDLabs 12.01 8-hydroxy-3,9-dihydro-1H-purine-2,6-dione
OpenEye OEToolkits 1.7.6 8-oxidanyl-3,9-dihydropurine-2,6-dione

Formula

C5 H4 N4 O3

Formal charge

0

Molecular weight

168.11 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C2c1nc(O)nc1NC(=O)N2
SMILES CACTVS 3.385 Oc1[nH]c2NC(=O)NC(=O)c2n1
SMILES OpenEye OEToolkits 1.7.6 c12c([nH]c(n1)O)NC(=O)NC2=O
Canonical SMILES CACTVS 3.385 Oc1[nH]c2NC(=O)NC(=O)c2n1
Canonical SMILES OpenEye OEToolkits 1.7.6 c12c([nH]c(n1)O)NC(=O)NC2=O

IUPAC InChI

InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)

IUPAC InChI key

LEHOTFFKMJEONL-UHFFFAOYSA-N
8HX

wwPDB Information

Atom count

16 (12 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-10-29

Last modified at

2014-01-31

Status

Released

Obsoleted

Not Assigned