BioLiP

PDB

BioLiP

PDB CCD ID:

JT0

Number of entries in BioLiP:

Chemical formula:

C16 H19 Cl N2 O3 S

InChI:

InChI=1S/C16H19ClN2O3S/c1-21-9-3-8-19(15(20)10-17)16-18-14(11-23-16)12-4-6-13(22-2)7-5-12/h4-7,11H,3,8-10H2,1-2H3

InChIKey:

KZMAWJRXKGLWGS-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	COCCCN(c1nc(cs1)c2ccc(cc2)OC)C(=O)CCl
ACDLabs 12.01	C(=O)(CCl)N(CCCOC)c2scc(c1ccc(cc1)OC)n2
CACTVS 3.385	COCCCN(C(=O)CCl)c1scc(n1)c2ccc(OC)cc2

Name:

2-chloro-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-N-(3-methoxypropyl)acetamide

ChEMBL:

CHEMBL4516422

ZINC:

ZINC000012701772

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).