BioLiP

PDB

BioLiP

PDB CCD ID:

9XK

Number of entries in BioLiP:

Chemical formula:

C22 H18 N4 O2 S3

InChI:

InChI=1S/C22H18N4O2S3/c1-13-7-8-15-17(11-13)31-21(23-15)25-18(27)12-30-22-24-16-9-10-29-19(16)20(28)26(22)14-5-3-2-4-6-14/h2-8,11H,9-10,12H2,1H3,(H,23,25,27)

InChIKey:

WRKPZSMRWPJJDH-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cc1ccc2nc(NC(=O)CSC3=NC4=C(SCC4)C(=O)N3c5ccccc5)sc2c1
OpenEye OEToolkits 2.0.6	Cc1ccc2c(c1)sc(n2)NC(=O)CSC3=NC4=C(C(=O)N3c5ccccc5)SCC4

Name:

~{N}-(6-methyl-1,3-benzothiazol-2-yl)-2-[(4-oxidanylidene-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]ethanamide

ChEMBL:

CHEMBL1257064

ZINC:

ZINC000002719689

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).