BioLiP

PDB

BioLiP

PDB CCD ID:

Y52

Number of entries in BioLiP:

Chemical formula:

C20 H19 N O4 S2

InChI:

InChI=1S/C20H19NO4S2/c1-23-11-16(19(22)25-3)15-7-5-4-6-13(15)12-26-20-21-17-10-14(24-2)8-9-18(17)27-20/h4-11H,12H2,1-3H3/b16-11+

InChIKey:

OMGAIUZPUSZZME-LFIBNONCSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.9.2	COC=C(c1ccccc1CSc2nc3cc(ccc3s2)OC)C(=O)OC
OpenEye OEToolkits 1.9.2	CO/C=C(\c1ccccc1CSc2nc3cc(ccc3s2)OC)/C(=O)OC
CACTVS 3.385	COC=C(C(=O)OC)c1ccccc1CSc2sc3ccc(OC)cc3n2
ACDLabs 12.01	O=C(OC)\C(=C\OC)c1ccccc1CSc2nc3cc(OC)ccc3s2
CACTVS 3.385	CO/C=C(/C(=O)OC)c1ccccc1CSc2sc3ccc(OC)cc3n2

Name:

methyl (2E)-3-methoxy-2-(2-{[(5-methoxy-1,3-benzothiazol-2-yl)sulfanyl]methyl}phenyl)prop-2-enoate

ZINC:

ZINC000116142445

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).