BioLiP

PDB

BioLiP

PDB CCD ID:

L9G

Number of entries in BioLiP:

Chemical formula:

C22 H18 F2 N4 O

InChI:

InChI=1S/C22H18F2N4O/c1-13-2-5-16(21(25)29)10-18(13)22-27-26-20-9-4-14(12-28(20)22)3-6-15-7-8-17(23)11-19(15)24/h2,4-5,7-12H,3,6H2,1H3,(H2,25,29)

InChIKey:

IECIDZDLEJWPAN-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.352	Cc1ccc(cc1c2nnc3ccc(CCc4ccc(F)cc4F)cn23)C(N)=O
OpenEye OEToolkits 1.7.0	Cc1ccc(cc1c2nnc3n2cc(cc3)CCc4ccc(cc4F)F)C(=O)N
ACDLabs 11.02	Fc1ccc(c(F)c1)CCc3ccc4nnc(c2cc(C(=O)N)ccc2C)n4c3

Name:

3-{6-[2-(2,4-difluorophenyl)ethyl][1,2,4]triazolo[4,3-a]pyridin-3-yl}-4-methylbenzamide

ZINC:

ZINC000035967902

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).