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- ChemComp-GQ6: 6-chloranyl-9-[(4-methylphenyl)methyl]purin-2-amine -

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Basic information

EntryDatabase: PDB chemical components / ID: GQ6
NameName: 6-chloranyl-9-[(4-methylphenyl)methyl]purin-2-amine

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Chemical information

Composition
Formula: C13H12ClN5 / Number of atoms: 31 / Formula weight: 273.721 / Formal charge: 0
Others

7d25

Type: non-polymer / PDB classification: HETAIN / Three letter code: GQ6 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7D25
History
Create componentSep 16, 2020
Initial releaseJul 28, 2021
External linksUniChem / ChemSpider / PubChem / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385Cc1ccc(Cn2cnc3c(Cl)nc(N)nc23)cc1
OpenEye OEToolkits 2.0.7Cc1ccc(cc1)Cn2cnc3c2nc(nc3Cl)N

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SMILES CANONICAL

CACTVS 3.385Cc1ccc(Cn2cnc3c(Cl)nc(N)nc23)cc1
OpenEye OEToolkits 2.0.7Cc1ccc(cc1)Cn2cnc3c2nc(nc3Cl)N

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InChI

InChI 1.03InChI=1S/C13H12ClN5/c1-8-2-4-9(5-3-8)6-19-7-16-10-11(14)17-13(15)18-12(10)19/h2-5,7H,6H2,1H3,(H2,15,17,18)

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InChIKey

InChI 1.03HKQJORIVDVAGIN-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7d25:
Hsp90 alpha N-terminal domain in complex with a 14 compund

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