BioLiP

PDB

BioLiP

PDB CCD ID:

T5R

Number of entries in BioLiP:

Chemical formula:

C23 H18 F3 N O4 S

InChI:

InChI=1S/C23H18F3NO4S/c24-23(25,26)15-7-4-13(5-8-15)11-27-16-10-14(6-9-19(16)32-12-20(27)30)22(31)21-17(28)2-1-3-18(21)29/h4-10,28H,1-3,11-12H2

InChIKey:

JAWDWPMQSRZCPA-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(ccc1CN2c3cc(ccc3SCC2=O)C(=O)C4=C(CCCC4=O)O)C(F)(F)F
CACTVS 3.385	OC1=C(C(=O)CCC1)C(=O)c2ccc3SCC(=O)N(Cc4ccc(cc4)C(F)(F)F)c3c2

Name:

6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-benzothiazin-3-one

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).