BioLiP

PDB

BioLiP

PDB CCD ID:

XNU

Number of entries in BioLiP:

Chemical formula:

C26 H29 F2 N5 O2 S

InChI:

InChI=1S/C26H29F2N5O2S/c1-3-5-6-7-14-36-26-32-31-24(33(26)20-11-9-12-29-17-20)18-35-23-16-21(27)19(15-22(23)28)10-8-13-30-25(34)4-2/h9,11-12,15-17H,3-7,13-14,18H2,1-2H3,(H,30,34)

InChIKey:

UTKQBJRDKCNYBY-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCCCCCSc1nnc(n1c2cccnc2)COc3cc(c(cc3F)C#CCNC(=O)CC)F
ACDLabs 12.01	CCC(=O)NCC#Cc1cc(F)c(cc1F)OCc1nnc(SCCCCCC)n1c1cnccc1
CACTVS 3.385	CCCCCCSc1nnc(COc2cc(F)c(cc2F)C#CCNC(=O)CC)n1c3cccnc3

Name:

N-[3-(2,5-difluoro-4-{[(4M)-5-(hexylsulfanyl)-4-(pyridin-3-yl)-4H-1,2,4-triazol-3-yl]methoxy}phenyl)prop-2-yn-1-yl]propanamide

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).