Chemical Components in the PDB

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L21 : Summary

Code

L21

One-letter code

X

Molecule name

3-(3-methylbut-2-en-1-yl)-3H-purin-6-amine

Systematic names

ProgramVersionName
ACDLabs 10.04 3-(3-methylbut-2-en-1-yl)-3H-purin-6-amine
OpenEye OEToolkits 1.6.1 3-(3-methylbut-2-enyl)purin-6-amine

Formula

C10 H13 N5

Formal charge

0

Molecular weight

203.244 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 N=1C2=C(N=CN(C2=NC=1)C\C=C(/C)C)N
SMILES CACTVS 3.352 CC(C)=CCn1cnc(N)c2ncnc12
SMILES OpenEye OEToolkits 1.6.1 CC(=CCn1cnc(c-2ncnc12)N)C
Canonical SMILES CACTVS 3.352 CC(C)=CCn1cnc(N)c2ncnc12
Canonical SMILES OpenEye OEToolkits 1.6.1 CC(=CCn1cnc(c-2ncnc12)N)C

IUPAC InChI

InChI=1S/C10H13N5/c1-7(2)3-4-15-6-14-9(11)8-10(15)13-5-12-8/h3,5-6H,4,11H2,1-2H3

IUPAC InChI key

BEPGTHDUUROBHM-UHFFFAOYSA-N
L21

wwPDB Information

Atom count

28 (15 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

Is modified

No

Standard parent

Not Assigned

Defined at

2008-12-19

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned