BioLiP

PDB

BioLiP

PDB CCD ID:

JRD

Number of entries in BioLiP:

Chemical formula:

C17 H17 N3 O2 S

InChI:

InChI=1S/C17H17N3O2S/c1-3-16(21)20(10-14-9-12(2)19-22-14)17-18-15(11-23-17)13-7-5-4-6-8-13/h4-9,11H,3,10H2,1-2H3

InChIKey:

CFQVOLILATVGHO-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCC(=O)N(Cc1cc(no1)C)c2nc(cs2)c3ccccc3
CACTVS 3.385	CCC(=O)N(Cc1onc(C)c1)c2scc(n2)c3ccccc3
ACDLabs 12.01	O=C(N(c2scc(c1ccccc1)n2)Cc3onc(C)c3)CC

Name:

N-[(3-methyl-1,2-oxazol-5-yl)methyl]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide

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).