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- ChemComp-GQ0: 9-[(3-tert-butyl-1,2-oxazol-5-yl)methyl]-6-chloranyl-purin-2-amine -

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Basic information

EntryDatabase: PDB chemical components / ID: GQ0
NameName: 9-[(3-tert-butyl-1,2-oxazol-5-yl)methyl]-6-chloranyl-purin-2-amine

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Chemical information

Composition
Formula: C13H15ClN6O / Number of atoms: 36 / Formula weight: 306.751 / Formal charge: 0
Others

7d22

Type: non-polymer / PDB classification: HETAIN / Three letter code: GQ0 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7D22
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 3.385CC(C)(C)c1cc(Cn2cnc3c(Cl)nc(N)nc23)on1
OpenEye OEToolkits 2.0.7CC(C)(C)c1cc(on1)Cn2cnc3c2nc(nc3Cl)N

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SMILES CANONICAL

CACTVS 3.385CC(C)(C)c1cc(Cn2cnc3c(Cl)nc(N)nc23)on1
OpenEye OEToolkits 2.0.7CC(C)(C)c1cc(on1)Cn2cnc3c2nc(nc3Cl)N

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InChI

InChI 1.03InChI=1S/C13H15ClN6O/c1-13(2,3)8-4-7(21-19-8)5-20-6-16-9-10(14)17-12(15)18-11(9)20/h4,6H,5H2,1-3H3,(H2,15,17,18)

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InChIKey

InChI 1.03CGJOKOZLBRUKIK-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7d22:
Hsp90 alpha N-terminal domain in complex with a 6B compund

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