BioLiP

PDB

BioLiP

PDB CCD ID:

A1LWP

Number of entries in BioLiP:

Chemical formula:

C20 H21 N O4 S

InChI:

InChI=1S/C20H21NO4S/c1-12(2)8-9-21-14-10-13(6-7-17(14)26-11-18(21)24)20(25)19-15(22)4-3-5-16(19)23/h6-8,10,22H,3-5,9,11H2,1-2H3

InChIKey:

HUDLPHGXXZAIFM-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(=CCN1c2cc(ccc2SCC1=O)C(=O)C3=C(CCCC3=O)O)C
CACTVS 3.385	CC(C)=CCN1C(=O)CSc2ccc(cc12)C(=O)C3=C(O)CCCC3=O

Name:

4-(3-methylbut-2-enyl)-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-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).