BioLiP

PDB

BioLiP

PDB CCD ID:

A1ID0

Number of entries in BioLiP:

Chemical formula:

C17 H25 F3 N2 O4 S2

InChI:

InChI=1S/C17H25F3N2O4S2/c1-3-5-11(6-4-2)7-8-22-9-10-27(23,24)17-13(19)12(18)16(28(21,25)26)14(20)15(17)22/h11H,3-10H2,1-2H3,(H2,21,25,26)

InChIKey:

BFSGZHXGPMXLFZ-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCCC(CCC)CCN1CCS(=O)(=O)c2c1c(c(c(c2F)F)S(=O)(=O)N)F
CACTVS 3.385	CCCC(CCC)CCN1CC[S](=O)(=O)c2c(F)c(F)c(c(F)c12)[S](N)(=O)=O

Name:

5,7,8-tris(fluoranyl)-1,1-bis(oxidanylidene)-4-(3-propylhexyl)-2,3-dihydro-1$l^{6},4-benzothiazine-6-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).