BioLiP

PDB

BioLiP

PDB CCD ID:

FO7

Number of entries in BioLiP:

Chemical formula:

C14 H9 Br Cl F3 O4 S

InChI:

InChI=1S/C14H9BrClF3O4S/c15-13-10(6-20)12(24(21,22)14(18)19)2-1-11(13)23-9-4-7(16)3-8(17)5-9/h1-5,14,20H,6H2

InChIKey:

GREQBABHNZHCOV-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OCc1c(Br)c(Oc2cc(F)cc(Cl)c2)ccc1[S](=O)(=O)C(F)F
OpenEye OEToolkits 2.0.6	c1cc(c(c(c1Oc2cc(cc(c2)Cl)F)Br)CO)S(=O)(=O)C(F)F
ACDLabs 12.01	Brc1c(CO)c(ccc1Oc2cc(Cl)cc(c2)F)S(=O)(=O)C(F)F

Name:

{2-bromo-3-(3-chloro-5-fluorophenoxy)-6-[(difluoromethyl)sulfonyl]phenyl}methanol

ChEMBL:

CHEMBL4172344

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).