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BioLiP

PDB CCD ID: 43C
Number of entries in BioLiP: 1
Chemical formula: C21 H18 N6
InChI: InChI=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
InChIKey: OAPIWVHFYSEARE-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1cn(CCn2cnc(c3ccccc3)c2c4ccc(cc4)C#N)nn1
ACDLabs 12.01N#Cc1ccc(cc1)c3n(cnc3c2ccccc2)CCn4nnc(c4)C
OpenEye OEToolkits 1.9.2Cc1cn(nn1)CCn2cnc(c2c3ccc(cc3)C#N)c4ccccc4
Name:4-{1-[2-(4-methyl-1H-1,2,3-triazol-1-yl)ethyl]-4-phenyl-1H-imidazol-5-yl}benzonitrile
ChEMBL: CHEMBL3415176
ZINC: ZINC000065410133
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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