BioLiP

PDB

BioLiP

PDB CCD ID:

2H2

Number of entries in BioLiP:

Chemical formula:

C19 H17 F3 N2 O3 S

InChI:

InChI=1S/C19H17F3N2O3S/c20-19(21,22)12-14-23-18(25)16-10-8-15(9-11-16)5-4-13-24-28(26,27)17-6-2-1-3-7-17/h1-3,6-11,24H,12-14H2,(H,23,25)

InChIKey:

DQYDOIDOCLZFRS-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	c1ccc(cc1)S(=O)(=O)NCC#Cc2ccc(cc2)C(=O)NCCC(F)(F)F
CACTVS 3.385	FC(F)(F)CCNC(=O)c1ccc(cc1)C#CCN[S](=O)(=O)c2ccccc2
ACDLabs 12.01	O=S(=O)(NCC#Cc1ccc(C(=O)NCCC(F)(F)F)cc1)c2ccccc2

Name:

4-{3-[(phenylsulfonyl)amino]prop-1-yn-1-yl}-N-(3,3,3-trifluoropropyl)benzamide

ChEMBL:

CHEMBL3286509

ZINC:

ZINC000098208174

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).