BioLiP

PDB

BioLiP

PDB CCD ID:

YFC

Number of entries in BioLiP:

Chemical formula:

C24 H21 N O5 S

InChI:

InChI=1S/C24H21NO5S/c1-14-5-7-15(8-6-14)20(28)12-25-17-11-16(9-10-21(17)31-13-22(25)29)24(30)23-18(26)3-2-4-19(23)27/h5-11,30H,2-4,12-13H2,1H3

InChIKey:

HDRZEYNYUNDCGE-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cc1ccc(cc1)C(=O)CN2C(=O)CSc3ccc(cc23)[C](O)=[C]4C(=O)C[CH2]CC4=O
OpenEye OEToolkits 2.0.7	Cc1ccc(cc1)C(=O)CN2c3cc(ccc3SCC2=O)C(=C4C(=O)CCCC4=O)O

Name:

2-[[4-[2-(4-methylphenyl)-2-oxidanylidene-ethyl]-3-oxidanylidene-1,4-benzothiazin-6-yl]-oxidanyl-methylidene]cyclohexane-1,3-dione

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).