BioLiP

PDB

BioLiP

PDB CCD ID:

IIU

Number of entries in BioLiP:

Chemical formula:

C20 H16 Cl N5 O

InChI:

InChI=1S/C20H16ClN5O/c1-2-15-10-14(11-17(21)22-15)20(27)23-16-8-9-26-18(12-16)24-19(25-26)13-6-4-3-5-7-13/h3-12H,2H2,1H3,(H,23,27)

InChIKey:

OBEWJPYKZLVLHV-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	CCc1cc(cc(Cl)n1)C(=O)Nc1ccn2nc(nc2c1)c1ccccc1
OpenEye OEToolkits 2.0.7	CCc1cc(cc(n1)Cl)C(=O)Nc2ccn3c(c2)nc(n3)c4ccccc4
CACTVS 3.385	CCc1cc(cc(Cl)n1)C(=O)Nc2ccn3nc(nc3c2)c4ccccc4

Name:

2-chloro-6-ethyl-N-[(4S)-2-phenyl[1,2,4]triazolo[1,5-a]pyridin-7-yl]pyridine-4-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).