BioLiP

PDB

BioLiP

PDB CCD ID:

H4I

Number of entries in BioLiP:

Chemical formula:

C23 H19 F5 N2 O4 S2

InChI:

InChI=1S/C23H19F5N2O4S2/c24-18-8-10-22(20(25)12-18)36(33,34)29-19-9-5-16-2-1-11-30(21(16)13-19)35(31,32)14-15-3-6-17(7-4-15)23(26,27)28/h3-10,12-13,29H,1-2,11,14H2

InChIKey:

PMLXLBGKCCNMHT-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Fc1ccc(c(F)c1)[S](=O)(=O)Nc2ccc3CCCN(c3c2)[S](=O)(=O)Cc4ccc(cc4)C(F)(F)F
OpenEye OEToolkits 2.0.7	c1cc(ccc1CS(=O)(=O)N2CCCc3c2cc(cc3)NS(=O)(=O)c4ccc(cc4F)F)C(F)(F)F

Name:

2,4-difluoro-N-(1-((4-(trifluoromethyl)benzyl)sulfonyl)-1,2,3,4-tetrahydroquinolin-7-yl)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).