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- ChemComp-CQU: N-[2-(5-methyl-4H-1,2,4-triazol-3-yl)phenyl]-7H-pyrrolo[2,3-d]pyr... -

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Basic information

EntryDatabase: PDB chemical components / ID: CQU
NameName: N-[2-(5-methyl-4H-1,2,4-triazol-3-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine

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Chemical information

Composition
Formula: C15H13N7 / Number of atoms: 35 / Formula weight: 291.311 / Formal charge: 0
Others

3cqu

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: CQU / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3CQU
History
Create componentApr 8, 2008
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / ChEMBL / DrugBank / 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 10.04n1c4c(c(nc1)Nc3ccccc3c2nnc(n2)C)ccn4
CACTVS 3.341Cc1[nH]c(nn1)c2ccccc2Nc3ncnc4[nH]ccc34
OpenEye OEToolkits 1.5.0Cc1[nH]c(nn1)c2ccccc2Nc3c4cc[nH]c4ncn3

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SMILES CANONICAL

CACTVS 3.341Cc1[nH]c(nn1)c2ccccc2Nc3ncnc4[nH]ccc34
OpenEye OEToolkits 1.5.0Cc1[nH]c(nn1)c2ccccc2Nc3c4cc[nH]c4ncn3

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InChI

InChI 1.03InChI=1S/C15H13N7/c1-9-19-15(22-21-9)10-4-2-3-5-12(10)20-14-11-6-7-16-13(11)17-8-18-14/h2-8H,1H3,(H,19,21,22)(H2,16,17,18,20)

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InChIKey

InChI 1.03OKGCSZUKOGMZAL-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-[2-(5-methyl-4H-1,2,4-triazol-3-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
OpenEye OEToolkits 1.5.0N-[2-(5-methyl-4H-1,2,4-triazol-3-yl)phenyl]-7H-pyrrolo[3,2-e]pyrimidin-4-amine

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PDB entries

Showing all 1 items

PDB-3cqu:
Crystal Structure of Akt-1 complexed with substrate peptide and inhibitor

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