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- ChemComp-DZ8: 2-FLUORO-8-[(6-IODO-1,3-BENZODIOXOL-5-YL)METHYL]-9-[3-(ISOPROPYLA... -

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Basic information

EntryDatabase: PDB chemical components / ID: DZ8
NameName: 2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]-9-[3-(isopropylamino)propyl]-9H-purin-6-amine

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Chemical information

Composition
Formula: C19H22FIN6O2 / Number of atoms: 51 / Formula weight: 512.32 / Formal charge: 0
Others

2h55

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: DZ8 / Model coordinates PDB-ID: 2H55
History
Create componentJun 5, 2006
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 10.04Fc1nc2n(c(nc2c(n1)N)Cc3cc4OCOc4cc3I)CCCNC(C)C
CACTVS 3.341CC(C)NCCCn1c(Cc2cc3OCOc3cc2I)nc4c(N)nc(F)nc14
OpenEye OEToolkits 1.5.0CC(C)NCCCn1c(nc2c1nc(nc2N)F)Cc3cc4c(cc3I)OCO4

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SMILES CANONICAL

CACTVS 3.341CC(C)NCCCn1c(Cc2cc3OCOc3cc2I)nc4c(N)nc(F)nc14
OpenEye OEToolkits 1.5.0CC(C)NCCCn1c(nc2c1nc(nc2N)F)Cc3cc4c(cc3I)OCO4

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InChI

InChI 1.03InChI=1S/C19H22FIN6O2/c1-10(2)23-4-3-5-27-15(24-16-17(22)25-19(20)26-18(16)27)7-11-6-13-14(8-12(11)21)29-9-28-13/h6,8,10,23H,3-5,7,9H2,1-2H3,(H2,22,25,26)

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InChIKey

InChI 1.03JPPCGDGMQGJGQK-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.042-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]-9-{3-[(1-methylethyl)amino]propyl}-9H-purin-6-amine
OpenEye OEToolkits 1.5.02-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine

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PDB entries

Showing all 1 items

PDB-2h55:
Structure of human Hsp90-alpha bound to the potent water soluble inhibitor PU-DZ8

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