BioLiP

PDB

BioLiP

PDB CCD ID:

XR0

Number of entries in BioLiP:

Chemical formula:

C24 H27 F4 N7 O3 S

InChI:

InChI=1S/C24H27F4N7O3S/c1-16-30-32-35(31-16)15-19-12-20(24(26,27)28)5-2-17(19)4-7-23(36)34-10-8-33(9-11-34)14-18-3-6-21(13-22(18)25)39(29,37)38/h2-3,5-6,12-13H,4,7-11,14-15H2,1H3,(H2,29,37,38)

InChIKey:

KMNIEMJCFHTJEC-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cc1nnn(Cc2cc(ccc2CCC(=O)N3CCN(CC3)Cc4ccc(cc4F)[S](N)(=O)=O)C(F)(F)F)n1
OpenEye OEToolkits 2.0.7	Cc1nnn(n1)Cc2cc(ccc2CCC(=O)N3CCN(CC3)Cc4ccc(cc4F)S(=O)(=O)N)C(F)(F)F
ACDLabs 12.01	NS(=O)(=O)c1ccc(CN2CCN(CC2)C(=O)CCc2ccc(cc2Cn2nc(C)nn2)C(F)(F)F)c(F)c1

Name:

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