BioLiP

PDB

BioLiP

PDB CCD ID:

J2G

Number of entries in BioLiP:

Chemical formula:

C20 H21 F3 N2 O5 S

InChI:

InChI=1S/C20H21F3N2O5S/c1-30-17-8-5-13(19(26)27)11-18(17)31(28,29)24-15-7-6-14(20(21,22)23)12-16(15)25-9-3-2-4-10-25/h5-8,11-12,24H,2-4,9-10H2,1H3,(H,26,27)

InChIKey:

BGLAMEXMBJAJBI-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	COc1ccc(cc1S(Nc2c(cc(cc2)C(F)(F)F)N3CCCCC3)(=O)=O)C(O)=O
CACTVS 3.385	COc1ccc(cc1[S](=O)(=O)Nc2ccc(cc2N3CCCCC3)C(F)(F)F)C(O)=O
OpenEye OEToolkits 2.0.6	COc1ccc(cc1S(=O)(=O)Nc2ccc(cc2N3CCCCC3)C(F)(F)F)C(=O)O

Name:

4-methoxy-3-{[2-(piperidin-1-yl)-4-(trifluoromethyl)phenyl]sulfamoyl}benzoic acid

ChEMBL:

CHEMBL3559780

ZINC:

ZINC000472202239

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).