Chemical Components in the PDB

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XAN : Summary

Code

XAN

One-letter code

X

Molecule name

XANTHINE

Systematic names

ProgramVersionName
ACDLabs 10.04 3,9-dihydro-1H-purine-2,6-dione
OpenEye OEToolkits 1.5.0 3,9-dihydropurine-2,6-dione

Formula

C5 H4 N4 O2

Formal charge

0

Molecular weight

152.111 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C2c1ncnc1NC(=O)N2
SMILES CACTVS 3.341 O=C1NC(=O)c2nc[nH]c2N1
SMILES OpenEye OEToolkits 1.5.0 c1[nH]c2c(n1)C(=O)NC(=O)N2
Canonical SMILES CACTVS 3.341 O=C1NC(=O)c2nc[nH]c2N1
Canonical SMILES OpenEye OEToolkits 1.5.0 c1[nH]c2c(n1)C(=O)NC(=O)N2

IUPAC InChI

InChI=1S/C5H4N4O2/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11)

IUPAC InChI key

LRFVTYWOQMYALW-UHFFFAOYSA-N
XAN

wwPDB Information

Atom count

15 (11 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned