Chemical Components in the PDB

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ZIP : Summary

Code

ZIP

One-letter code

X

Molecule name

N-(3-METHYLBUT-2-EN-1-YL)-9H-PURIN-6-AMINE

Synonyms

ISOPENTENYLADENINE

Systematic names

ProgramVersionName
ACDLabs 10.04 N-(3-methylbut-2-en-1-yl)-9H-purin-6-amine
OpenEye OEToolkits 1.5.0 N-(3-methylbut-2-enyl)-9H-purin-6-amine

Formula

C10 H13 N5

Formal charge

0

Molecular weight

203.244 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 n2c1c(ncn1)c(nc2)NC\C=C(/C)C
SMILES CACTVS 3.341 CC(C)=CCNc1ncnc2[nH]cnc12
SMILES OpenEye OEToolkits 1.5.0 CC(=CCNc1c2c([nH]cn2)ncn1)C
Canonical SMILES CACTVS 3.341 CC(C)=CCNc1ncnc2[nH]cnc12
Canonical SMILES OpenEye OEToolkits 1.5.0 CC(=CCNc1c2c([nH]cn2)ncn1)C

IUPAC InChI

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

IUPAC InChI key

HYVABZIGRDEKCD-UHFFFAOYSA-N
ZIP

wwPDB Information

Atom count

28 (15 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2004-06-23

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned