BioLiP

PDB

BioLiP

PDB CCD ID:

YAW

Number of entries in BioLiP:

Chemical formula:

C23 H25 F4 N7 O3 S

InChI:

InChI=1S/C23H25F4N7O3S/c1-15-29-31-34(30-15)14-17-12-18(23(25,26)27)4-2-16(17)3-7-22(35)33-10-8-32(9-11-33)21-6-5-19(13-20(21)24)38(28,36)37/h2,4-6,12-13H,3,7-11,14H2,1H3,(H2,28,36,37)

InChIKey:

KRYUFJNTMVHKEJ-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	NS(=O)(=O)c1ccc(c(F)c1)N1CCN(CC1)C(=O)CCc1ccc(cc1Cn1nc(C)nn1)C(F)(F)F
OpenEye OEToolkits 2.0.7	Cc1nnn(n1)Cc2cc(ccc2CCC(=O)N3CCN(CC3)c4ccc(cc4F)S(=O)(=O)N)C(F)(F)F
CACTVS 3.385	Cc1nnn(Cc2cc(ccc2CCC(=O)N3CCN(CC3)c4ccc(cc4F)[S](N)(=O)=O)C(F)(F)F)n1

Name:

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