BioLiP

PDB

BioLiP

PDB CCD ID:

A1IDL

Number of entries in BioLiP:

Chemical formula:

C15 H13 F3 N2 O4 S2

InChI:

InChI=1S/C15H13F3N2O4S2/c16-10-11(17)15-13(12(18)14(10)26(19,23)24)20(6-7-25(15,21)22)8-9-4-2-1-3-5-9/h1-5H,6-8H2,(H2,19,23,24)

InChIKey:

JRBPZWOABQWAHK-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	N[S](=O)(=O)c1c(F)c(F)c2c(N(CC[S]2(=O)=O)Cc3ccccc3)c1F
OpenEye OEToolkits 2.0.7	c1ccc(cc1)CN2CCS(=O)(=O)c3c2c(c(c(c3F)F)S(=O)(=O)N)F

Name:

5,7,8-tris(fluoranyl)-1,1-bis(oxidanylidene)-4-(phenylmethyl)-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).