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- ChemComp-PU0: 9-BUTYL-8-(2,5-DIMETHOXY-BENZYL)-2-FLUORO-9H-PURIN-6-YLAMINE -

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: PU0
NameName: 9-butyl-8-(2,5-dimethoxy-benzyl)-2-fluoro-9H-purin-6-ylamine

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Chemical information

Composition
Formula: C18H22FN5O2 / Number of atoms: 48 / Formula weight: 359.398 / Formal charge: 0
Others

1uyh

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: PU0 / Model coordinates PDB-ID: 1UYH
History
Create componentMar 2, 2004
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / ChEMBL / DrugBank / Nikkaji / PubChem / 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 10.04Fc1nc(c2nc(n(c2n1)CCCC)Cc3cc(OC)ccc3OC)N
CACTVS 3.341CCCCn1c(Cc2cc(OC)ccc2OC)nc3c(N)nc(F)nc13
OpenEye OEToolkits 1.5.0CCCCn1c(nc2c1nc(nc2N)F)Cc3cc(ccc3OC)OC

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SMILES CANONICAL

CACTVS 3.341CCCCn1c(Cc2cc(OC)ccc2OC)nc3c(N)nc(F)nc13
OpenEye OEToolkits 1.5.0CCCCn1c(nc2c1nc(nc2N)F)Cc3cc(ccc3OC)OC

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InChI

InChI 1.03InChI=1S/C18H22FN5O2/c1-4-5-8-24-14(21-15-16(20)22-18(19)23-17(15)24)10-11-9-12(25-2)6-7-13(11)26-3/h6-7,9H,4-5,8,10H2,1-3H3,(H2,20,22,23)

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InChIKey

InChI 1.03PASRTKOWXJDFFV-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.049-butyl-8-(2,5-dimethoxybenzyl)-2-fluoro-9H-purin-6-amine
OpenEye OEToolkits 1.5.09-butyl-8-[(2,5-dimethoxyphenyl)methyl]-2-fluoro-purin-6-amine

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PDB entries

Showing all 1 items

PDB-1uyh:
Human Hsp90-alpha with 9-Butyl-8-(2,5-dimethoxy-benzyl)-2-fluoro-9H-purin-6-ylamine

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