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- ChemComp-BBW: 7-methylquinazolin-4-amine -

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Basic information

EntryDatabase: PDB chemical components / ID: BBW
NameName: 7-methylquinazolin-4-amine

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Chemical information

Composition
Formula: C9H9N3 / Number of atoms: 21 / Formula weight: 159.188 / Formal charge: 0
Others

5aqq

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: BBW / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5AQQ
History
Create componentSep 23, 2015
Initial releaseOct 5, 2016
External linksUniChem / ChemSpider / PubChem / SureChEMBL / 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 3.385Cc1ccc2c(N)ncnc2c1
OpenEye OEToolkits 1.7.6Cc1ccc2c(c1)ncnc2N

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SMILES CANONICAL

CACTVS 3.385Cc1ccc2c(N)ncnc2c1
OpenEye OEToolkits 1.7.6Cc1ccc2c(c1)ncnc2N

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InChI

InChI 1.03InChI=1S/C9H9N3/c1-6-2-3-7-8(4-6)11-5-12-9(7)10/h2-5H,1H3,(H2,10,11,12)

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InChIKey

InChI 1.03PTMKZYCUJHQJBN-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.7.67-methylquinazolin-4-amine

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PDB entries

Showing all 1 items

PDB-5aqq:
Fragment-based screening of HSP70 sheds light on the functional role of ATP-binding site residues

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