BioLiP

PDB

BioLiP

PDB CCD ID:

JR7

Number of entries in BioLiP:

Chemical formula:

C12 H11 Cl N2 O S

InChI:

InChI=1S/C12H11ClN2OS/c1-2-11(16)15-12-14-10(7-17-12)8-3-5-9(13)6-4-8/h3-7H,2H2,1H3,(H,14,15,16)

InChIKey:

NRCYQWNSXCXBPN-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CCC(=O)Nc1nc(cs1)c2ccc(cc2)Cl
ACDLabs 12.01	C(C)C(=O)Nc1scc(n1)c2ccc(Cl)cc2
CACTVS 3.385	CCC(=O)Nc1scc(n1)c2ccc(Cl)cc2

Name:

N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]propanamide

ZINC:

ZINC000005008289

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).