BioLiP

PDB

BioLiP

PDB CCD ID:

NJH

Number of entries in BioLiP:

Chemical formula:

C23 H18 Cl N7 O

InChI:

InChI=1S/C23H18ClN7O/c24-15-5-1-2-7-18(15)31-19(16-8-10-25-14-27-16)29-30-21(31)22-11-23(12-22,13-22)28-20(32)17-6-3-4-9-26-17/h1-10,14H,11-13H2,(H,28,32)/t22-,23+

InChIKey:

LCMJPWPEPRTLGD-ZRZAMGCNSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1ccc(c(c1)n2c(nnc2C34CC(C3)(C4)NC(=O)c5ccccn5)c6ccncn6)Cl
CACTVS 3.385	Clc1ccccc1n2c(nnc2C34CC(C3)(C4)NC(=O)c5ccccn5)c6ccncn6

Name:

~{N}-[3-[4-(2-chlorophenyl)-5-pyrimidin-4-yl-1,2,4-triazol-3-yl]-1-bicyclo[1.1.1]pentanyl]pyridine-2-carboxamide

Reference:

Chengxin Zhang, Xi Zhang, Lydia 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).