Chemical Components in the PDB

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IBM : Summary

Code

IBM

One-letter code

X

Molecule name

3-ISOBUTYL-1-METHYLXANTHINE

Systematic names

ProgramVersionName
ACDLabs 10.04 1-methyl-3-(2-methylpropyl)-3,9-dihydro-1H-purine-2,6-dione
OpenEye OEToolkits 1.5.0 1-methyl-3-(2-methylpropyl)-9H-purine-2,6-dione

Formula

C10 H14 N4 O2

Formal charge

0

Molecular weight

222.244 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C2c1ncnc1N(C(=O)N2C)CC(C)C
SMILES CACTVS 3.341 CC(C)CN1C(=O)N(C)C(=O)c2nc[nH]c12
SMILES OpenEye OEToolkits 1.5.0 CC(C)CN1c2c(nc[nH]2)C(=O)N(C1=O)C
Canonical SMILES CACTVS 3.341 CC(C)CN1C(=O)N(C)C(=O)c2nc[nH]c12
Canonical SMILES OpenEye OEToolkits 1.5.0 CC(C)CN1c2c(nc[nH]2)C(=O)N(C1=O)C

IUPAC InChI

InChI=1S/C10H14N4O2/c1-6(2)4-14-8-7(11-5-12-8)9(15)13(3)10(14)16/h5-6H,4H2,1-3H3,(H,11,12)

IUPAC InChI key

APIXJSLKIYYUKG-UHFFFAOYSA-N
IBM

wwPDB Information

Atom count

30 (16 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2003-11-24

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned