BioLiP

PDB

BioLiP

PDB CCD ID:

X1D

Number of entries in BioLiP:

Chemical formula:

C28 H21 F6 N O4 S

InChI:

InChI=1S/C28H21F6NO4S/c29-27(30,31)26(36,28(32,33)34)21-13-15-22(16-14-21)35(40(37,38)25-9-5-2-6-10-25)19-20-11-17-24(18-12-20)39-23-7-3-1-4-8-23/h1-18,36H,19H2

InChIKey:

OEAZXUIHXGZVAI-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=S(=O)(N(Cc1ccc(Oc2ccccc2)cc1)c1ccc(cc1)C(O)(C(F)(F)F)C(F)(F)F)c1ccccc1
OpenEye OEToolkits 2.0.7	c1ccc(cc1)Oc2ccc(cc2)CN(c3ccc(cc3)C(C(F)(F)F)(C(F)(F)F)O)S(=O)(=O)c4ccccc4
CACTVS 3.385	OC(c1ccc(cc1)N(Cc2ccc(Oc3ccccc3)cc2)[S](=O)(=O)c4ccccc4)(C(F)(F)F)C(F)(F)F

Name:

N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-[(4-phenoxyphenyl)methyl]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).