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BioLiP

PDB CCD ID: 43D
Number of entries in BioLiP: 1
Chemical formula: C19 H18 N8
InChI: InChI=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
InChIKey: YPRKVQKJNRKXFN-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
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
ACDLabs 12.01N#Cc1ccc(cc1)c3n(cnc3c2cn(nc2)C)CCn4nnc(c4)C
Name: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
ChEMBL: CHEMBL3415182
ZINC: ZINC000263621294
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)(download the PDF file).
  • 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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