BioLiP

PDB

BioLiP

PDB CCD ID:

0KS

Number of entries in BioLiP:

Chemical formula:

C16 H13 F6 N O3 S

InChI:

InChI=1S/C16H13F6NO3S/c1-23(27(25,26)13-5-3-2-4-6-13)12-9-7-11(8-10-12)14(24,15(17,18)19)16(20,21)22/h2-10,24H,1H3

InChIKey:

CNVKZYLQZYULJV-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	CN(c1ccc(cc1)C(C(F)(F)F)(C(F)(F)F)O)S(=O)(=O)c2ccccc2
ACDLabs 12.01	O=S(=O)(N(c1ccc(cc1)C(O)(C(F)(F)F)C(F)(F)F)C)c2ccccc2
CACTVS 3.370	CN(c1ccc(cc1)C(O)(C(F)(F)F)C(F)(F)F)[S](=O)(=O)c2ccccc2

Name:

N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-methylbenzenesulfonamide

ChEMBL:

CHEMBL203682

ZINC:

ZINC000001906924

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).