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- ChemComp-L21: 3-(3-methylbut-2-en-1-yl)-3H-purin-6-amine -

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Basic information

EntryDatabase: PDB chemical components / ID: L21
NameName: 3-(3-methylbut-2-en-1-yl)-3H-purin-6-amine

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Chemical information

Composition
Formula: C10H13N5 / Number of atoms: 28 / Formula weight: 203.244 / Formal charge: 0
Others

2w6z

Type: non-polymer / Three letter code: L21 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2W6Z
History
Create componentDec 19, 2008
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / ChEBI / DrugBank / KEGG_Ligand / NMRShiftDB / Nikkaji / PubChem_TPharma / SureChEMBL / ZINC / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

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

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SMILES CANONICAL

CACTVS 3.352CC(C)=CCn1cnc(N)c2ncnc12
OpenEye OEToolkits 1.6.1CC(=CCn1cnc(c-2ncnc12)N)C

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InChI

InChI 1.03InChI=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

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InChIKey

InChI 1.03BEPGTHDUUROBHM-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.043-(3-methylbut-2-en-1-yl)-3H-purin-6-amine
OpenEye OEToolkits 1.6.13-(3-methylbut-2-enyl)purin-6-amine

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PDB entries

Showing all 1 items

PDB-2w6z:
Crystal structure of Biotin carboxylase from E. coli in complex with the 3-(3-Methyl-but-2-enyl)-3H-purin-6-ylamine fragment

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