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- ChemComp-43C: 4-{1-[2-(4-methyl-1H-1,2,3-triazol-1-yl)ethyl]-4-phenyl-1H-imidaz... -

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Basic information

EntryDatabase: PDB chemical components / ID: 43C
NameName: 4-{1-[2-(4-methyl-1H-1,2,3-triazol-1-yl)ethyl]-4-phenyl-1H-imidazol-5-yl}benzonitrile

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Chemical information

Composition
Formula: C21H18N6 / Number of atoms: 45 / Formula weight: 354.408 / Formal charge: 0
Others

4xua

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 43C / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4XUA
History
Create componentJan 25, 2015
Initial releaseMar 11, 2015
External linksUniChem / ChemSpider / ChEMBL / GtoPharmacology / 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#Cc1ccc(cc1)c3n(cnc3c2ccccc2)CCn4nnc(c4)C
CACTVS 3.385Cc1cn(CCn2cnc(c3ccccc3)c2c4ccc(cc4)C#N)nn1
OpenEye OEToolkits 1.9.2Cc1cn(nn1)CCn2cnc(c2c3ccc(cc3)C#N)c4ccccc4

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SMILES CANONICAL

CACTVS 3.385Cc1cn(CCn2cnc(c3ccccc3)c2c4ccc(cc4)C#N)nn1
OpenEye OEToolkits 1.9.2Cc1cn(nn1)CCn2cnc(c2c3ccc(cc3)C#N)c4ccccc4

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InChI

InChI 1.03InChI=1S/C21H18N6/c1-16-14-27(25-24-16)12-11-26-15-23-20(18-5-3-2-4-6-18)21(26)19-9-7-17(13-22)8-10-19/h2-10,14-15H,11-12H2,1H3

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InChIKey

InChI 1.03OAPIWVHFYSEARE-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-{1-[2-(4-methyl-1H-1,2,3-triazol-1-yl)ethyl]-4-phenyl-1H-imidazol-5-yl}benzonitrile
OpenEye OEToolkits 1.9.24-[3-[2-(4-methyl-1,2,3-triazol-1-yl)ethyl]-5-phenyl-imidazol-4-yl]benzenecarbonitrile

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PDB entries

Showing all 1 items

PDB-4xua:
Crystal Structure of the bromodomain of human BAZ2B in complex with E11919 BAZ2-ICR analogue

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