BioLiP

PDB

BioLiP

PDB CCD ID:

XDB

Number of entries in BioLiP:

Chemical formula:

C25 H28 F4 N6 O3 S2

InChI:

InChI=1S/C25H28F4N6O3S2/c1-16-31-33-35(32-16)14-19-12-20(25(27,28)29)4-2-18(19)3-7-24(36)34-10-8-17(9-11-34)15-39-23-6-5-21(13-22(23)26)40(30,37)38/h2,4-6,12-13,17H,3,7-11,14-15H2,1H3,(H2,30,37,38)

InChIKey:

DKGWFJXODFKPJZ-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1nnn(n1)Cc2cc(ccc2CCC(=O)N3CCC(CC3)CSc4ccc(cc4F)S(=O)(=O)N)C(F)(F)F
CACTVS 3.385	Cc1nnn(Cc2cc(ccc2CCC(=O)N3CCC(CC3)CSc4ccc(cc4F)[S](N)(=O)=O)C(F)(F)F)n1
ACDLabs 12.01	NS(=O)(=O)c1ccc(SCC2CCN(CC2)C(=O)CCc2ccc(cc2Cn2nc(C)nn2)C(F)(F)F)c(F)c1

Name:

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