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- ChemComp-QAQ: [(4-{2-[(3-hydroxyphenyl)amino]-1H-benzimidazol-1-yl}-1,3,5-triaz... -

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Basic information

EntryDatabase: PDB chemical components / ID: QAQ
NameName: [(4-{2-[(3-hydroxyphenyl)amino]-1H-benzimidazol-1-yl}-1,3,5-triazin-2-yl)amino]acetonitrile
Synonyms: 2-(4-(2-(3-hydroxyphenylamino)-1H-benzo[d]imidazol-1-yl)-1,3,5-triazin-2-ylamino)acetonitrile

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Chemical information

Composition
Formula: C18H14N8O / Number of atoms: 41 / Formula weight: 358.357 / Formal charge: 0
Others

3qaq

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: QAQ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3QAQ
History
Create componentJan 13, 2011
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / BindingDB / Brenda / PubChem / 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 12.01N#CCNc1ncnc(n1)n3c4ccccc4nc3Nc2cccc(O)c2
CACTVS 3.370Oc1cccc(Nc2nc3ccccc3n2c4ncnc(NCC#N)n4)c1
OpenEye OEToolkits 1.7.0c1ccc2c(c1)nc(n2c3ncnc(n3)NCC#N)Nc4cccc(c4)O

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SMILES CANONICAL

CACTVS 3.370Oc1cccc(Nc2nc3ccccc3n2c4ncnc(NCC#N)n4)c1
OpenEye OEToolkits 1.7.0c1ccc2c(c1)nc(n2c3ncnc(n3)NCC#N)Nc4cccc(c4)O

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InChI

InChI 1.03InChI=1S/C18H14N8O/c19-8-9-20-16-21-11-22-17(25-16)26-15-7-2-1-6-14(15)24-18(26)23-12-4-3-5-13(27)10-12/h1-7,10-11,27H,9H2,(H,23,24)(H,20,21,22,25)

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InChIKey

InChI 1.03FEBJYEFFVIDUNF-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01[(4-{2-[(3-hydroxyphenyl)amino]-1H-benzimidazol-1-yl}-1,3,5-triazin-2-yl)amino]acetonitrile
OpenEye OEToolkits 1.7.02-[[4-[2-[(3-hydroxyphenyl)amino]benzimidazol-1-yl]-1,3,5-triazin-2-yl]amino]ethanenitrile

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PDB entries

Showing all 1 items

PDB-3qaq:
Crystal structure of PI3K-gamma in complex with triazine-benzimidazole 1

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