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BioLiP

PDB CCD ID: 8PV
Number of entries in BioLiP: 1
Chemical formula: C22 H20 N6 O
InChI: InChI=1S/C22H20N6O/c29-22(25-14-16-5-2-1-3-6-16)18-7-4-8-19(13-18)24-15-20-26-21(28-27-20)17-9-11-23-12-10-17/h1-13,24H,14-15H2,(H,25,29)(H,26,27,28)
InChIKey: XWJOKKXDMHSILW-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1ccc(cc1)CNC(=O)c2cccc(c2)NCc3[nH]c(nn3)c4ccncc4
CACTVS 3.385O=C(NCc1ccccc1)c2cccc(NCc3[nH]c(nn3)c4ccncc4)c2
ACDLabs 12.01N(Cc1ccccc1)C(=O)c2cccc(c2)NCc4nc(c3ccncc3)nn4
Name:N-benzyl-3-({[5-(pyridin-4-yl)-4H-1,2,4-triazol-3-yl]methyl}amino)benzamide
ChEMBL: CHEMBL4082775
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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