BioLiP

PDB

BioLiP

PDB CCD ID:

XLE

Number of entries in BioLiP:

Chemical formula:

C25 H29 F3 N6 O3 S

InChI:

InChI=1S/C25H29F3N6O3S/c1-17-30-32-34(31-17)16-21-15-22(25(26,27)28)6-4-20(21)5-9-24(35)33-12-10-19(11-13-33)14-18-2-7-23(8-3-18)38(29,36)37/h2-4,6-8,15,19H,5,9-14,16H2,1H3,(H2,29,36,37)

InChIKey:

DJLBRAJSLFBSJD-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cc1nnn(Cc2cc(ccc2CCC(=O)N3CCC(CC3)Cc4ccc(cc4)[S](N)(=O)=O)C(F)(F)F)n1
OpenEye OEToolkits 2.0.7	Cc1nnn(n1)Cc2cc(ccc2CCC(=O)N3CCC(CC3)Cc4ccc(cc4)S(=O)(=O)N)C(F)(F)F
ACDLabs 12.01	NS(=O)(=O)c1ccc(cc1)CC1CCN(CC1)C(=O)CCc1ccc(cc1Cn1nc(C)nn1)C(F)(F)F

Name:

4-{[1-(3-{2-[(5-methyl-2H-tetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl}propanoyl)piperidin-4-yl]methyl}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).