BioLiP

PDB

BioLiP

PDB CCD ID:

A1IDN

Number of entries in BioLiP:

Chemical formula:

C17 H23 F3 N2 O4 S2

InChI:

InChI=1S/C17H23F3N2O4S2/c18-12-13(19)17-15(14(20)16(12)28(21,25)26)22(8-9-27(17,23)24)10-11-6-4-2-1-3-5-7-11/h11H,1-10H2,(H2,21,25,26)

InChIKey:

YNPBEHKGTREACW-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	N[S](=O)(=O)c1c(F)c(F)c2c(N(CC[S]2(=O)=O)CC3CCCCCCC3)c1F
OpenEye OEToolkits 2.0.7	C1CCCC(CCC1)CN2CCS(=O)(=O)c3c2c(c(c(c3F)F)S(=O)(=O)N)F

Name:

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