BioLiP

PDB

BioLiP

PDB CCD ID:

V3O

Number of entries in BioLiP:

Chemical formula:

C15 H13 Cl N4 O S2

InChI:

InChI=1S/C15H13ClN4OS2/c1-8-13(23-15(17-8)18-9(2)21)12-7-22-14(20-12)19-11-5-3-10(16)4-6-11/h3-7H,1-2H3,(H,19,20)(H,17,18,21)

InChIKey:

XDADMRNUKRNNLA-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1c(sc(n1)NC(=O)C)c2csc(n2)Nc3ccc(cc3)Cl
ACDLabs 12.01	CC(=O)Nc1nc(C)c(s1)c1csc(Nc2ccc(Cl)cc2)n1
CACTVS 3.385	CC(=O)Nc1sc(c(C)n1)c2csc(Nc3ccc(Cl)cc3)n2

Name:

N-[(4P)-2-(4-chloroanilino)-4'-methyl[4,5'-bi-1,3-thiazol]-2'-yl]acetamide

ChEMBL:

CHEMBL548080

ZINC:

ZINC000000861830

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).