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- ChemComp-43D: 4-{4-(1-methyl-1H-pyrazol-4-yl)-1-[2-(4-methyl-1H-1,2,3-triazol-1... -

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Basic information

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

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Chemical information

Composition
Formula: C19H18N8 / Number of atoms: 45 / Formula weight: 358.4 / Formal charge: 0
Others

4xub

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 43D / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4XUB
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(cnc3c2cn(nc2)C)CCn4nnc(c4)C
CACTVS 3.385Cn1cc(cn1)c2ncn(CCn3cc(C)nn3)c2c4ccc(cc4)C#N
OpenEye OEToolkits 1.9.2Cc1cn(nn1)CCn2cnc(c2c3ccc(cc3)C#N)c4cnn(c4)C

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SMILES CANONICAL

CACTVS 3.385Cn1cc(cn1)c2ncn(CCn3cc(C)nn3)c2c4ccc(cc4)C#N
OpenEye OEToolkits 1.9.2Cc1cn(nn1)CCn2cnc(c2c3ccc(cc3)C#N)c4cnn(c4)C

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InChI

InChI 1.03InChI=1S/C19H18N8/c1-14-11-27(24-23-14)8-7-26-13-21-18(17-10-22-25(2)12-17)19(26)16-5-3-15(9-20)4-6-16/h3-6,10-13H,7-8H2,1-2H3

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InChIKey

InChI 1.03YPRKVQKJNRKXFN-UHFFFAOYSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 1 items

PDB-4xub:
Crystal Structure of the bromodomain of human BAZ2B in complex with BAZ2-ICR chemical probe

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