BioLiP

PDB

BioLiP

PDB CCD ID:

A1CXJ

Number of entries in BioLiP:

Chemical formula:

C18 H16 F3 N3 O3 S

InChI:

InChI=1S/C18H16F3N3O3S/c1-22-28(25,26)15-7-8-17(16(9-15)12-10-23-24(2)11-12)27-14-5-3-13(4-6-14)18(19,20)21/h3-11,22H,1-2H3

InChIKey:

OVXUIMGGHDTEDI-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	CNS(=O)(=O)c1ccc(c(c1)c2cnn(c2)C)Oc3ccc(cc3)C(F)(F)F
CACTVS 3.385	CN[S](=O)(=O)c1ccc(Oc2ccc(cc2)C(F)(F)F)c(c1)c3cnn(C)c3
ACDLabs 14.52	Cn1cc(cn1)c1cc(ccc1Oc1ccc(cc1)C(F)(F)F)S(=O)(=O)NC

Name:

(3P)-N-methyl-3-(1-methyl-1H-pyrazol-4-yl)-4-[4-(trifluoromethyl)phenoxy]benzene-1-sulfonamide

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).