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- ChemComp-MBP: 1-[(2-AMINO-6,9-DIHYDRO-1H-PURIN-6-YL)OXY]-3-METHYL-2-BUTANOL -

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Basic information

EntryDatabase: PDB chemical components / ID: MBP
NameName: 1-[(2-amino-6,9-dihydro-1H-purin-6-yl)oxy]-3-methyl-2-butanol

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Chemical information

Composition
Formula: C10H13N5O2 / Number of atoms: 30 / Formula weight: 235.243 / Formal charge: 0
Others

1gz8

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: MBP / Model coordinates PDB-ID: 1GZ8
History
Create componentMay 17, 2002
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / 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 10.04O=C(C(C)C)COc1nc(nc2ncnc12)N
CACTVS 3.341CC(C)C(=O)COc1nc(N)nc2nc[nH]c12
OpenEye OEToolkits 1.5.0CC(C)C(=O)COc1c2c(nc[nH]2)nc(n1)N

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SMILES CANONICAL

CACTVS 3.341CC(C)C(=O)COc1nc(N)nc2nc[nH]c12
OpenEye OEToolkits 1.5.0CC(C)C(=O)COc1c2c(nc[nH]2)nc(n1)N

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InChI

InChI 1.03InChI=1S/C10H13N5O2/c1-5(2)6(16)3-17-9-7-8(13-4-12-7)14-10(11)15-9/h4-5H,3H2,1-2H3,(H3,11,12,13,14,15)

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InChIKey

InChI 1.03BEXUQVHWMLPYKY-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.041-[(2-amino-7H-purin-6-yl)oxy]-3-methylbutan-2-one
OpenEye OEToolkits 1.5.01-[(2-amino-7H-purin-6-yl)oxy]-3-methyl-butan-2-one

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PDB entries

Showing all 1 items

PDB-1gz8:
HUMAN CYCLIN DEPENDENT KINASE 2 COMPLEXED WITH THE INHIBITOR 2-Amino-6-(3'-methyl-2'-oxo)butoxypurine

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