BioLiP

PDB

BioLiP

PDB CCD ID:

A1IWI

Number of entries in BioLiP:

Chemical formula:

C32 H32 F2 N6 O4 S

InChI:

InChI=1S/C32H32F2N6O4S/c1-20(41)32-31(25-17-23(33)7-10-27(25)36-32)28-19-40(38-37-28)18-21-11-14-39(15-12-21)16-13-35-45(43,44)24-8-5-22(6-9-24)30-26(34)3-2-4-29(30)42/h2-10,17,19,21,35-36,42H,11-16,18H2,1H3

InChIKey:

PDUWTNSNRYDIMZ-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(=O)c1c(c2cc(ccc2[nH]1)F)c3cn(nn3)CC4CCN(CC4)CCNS(=O)(=O)c5ccc(cc5)c6c(cccc6F)O
CACTVS 3.385	CC(=O)c1[nH]c2ccc(F)cc2c1c3cn(CC4CCN(CCN[S](=O)(=O)c5ccc(cc5)c6c(O)cccc6F)CC4)nn3

Name:

~{N}-[2-[4-[[4-(2-ethanoyl-5-fluoranyl-1~{H}-indol-3-yl)-1,2,3-triazol-1-yl]methyl]piperidin-1-yl]ethyl]-4-(2-fluoranyl-6-oxidanyl-phenyl)benzenesulfonamide

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).