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- ChemComp-4AU: 1H-benzimidazol-2-yl(1H-pyrrol-2-yl)methanone -

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Basic information

EntryDatabase: PDB chemical components / ID: 4AU
NameName: 1H-benzimidazol-2-yl(1H-pyrrol-2-yl)methanone

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Chemical information

Composition
Formula: C12H9N3O / Number of atoms: 25 / Formula weight: 211.219 / Formal charge: 0
Others

4aua

Type: non-polymer / PDB classification: HETAIN / Three letter code: 4AU / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4AUA
History
Create componentMay 15, 2012
Initial releaseFeb 1, 2013
Modify descriptorSep 5, 2014
External linksUniChem / ChemSpider / BindingDB / ChEMBL / 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 12.01O=C(c2nc1ccccc1n2)c3cccn3
CACTVS 3.385O=C(c1[nH]ccc1)c2[nH]c3ccccc3n2
OpenEye OEToolkits 1.9.2c1ccc2c(c1)[nH]c(n2)C(=O)c3ccc[nH]3

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SMILES CANONICAL

CACTVS 3.385O=C(c1[nH]ccc1)c2[nH]c3ccccc3n2
OpenEye OEToolkits 1.9.2c1ccc2c(c1)[nH]c(n2)C(=O)c3ccc[nH]3

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InChI

InChI 1.03InChI=1S/C12H9N3O/c16-11(10-6-3-7-13-10)12-14-8-4-1-2-5-9(8)15-12/h1-7,13H,(H,14,15)

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InChIKey

InChI 1.03WKGKIJSPPFRZEQ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.011H-benzimidazol-2-yl(1H-pyrrol-2-yl)methanone
OpenEye OEToolkits 1.9.21H-benzimidazol-2-yl(1H-pyrrol-2-yl)methanone

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PDB entries

Showing all 1 items

PDB-4aua:
Liganded X-ray crystal structure of cyclin dependent kinase 6 (CDK6)

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