BioLiP

PDB

BioLiP

PDB CCD ID:

OAO

Number of entries in BioLiP:

Chemical formula:

C18 H17 Cl N4 O3

InChI:

InChI=1S/C18H17ClN4O3/c1-11-3-4-20-9-16(11)22-17(24)7-13-5-14(19)8-15(6-13)25-10-18-21-12(2)23-26-18/h3-6,8-9H,7,10H2,1-2H3,(H,22,24)

InChIKey:

ISRHBBIYTNRSMM-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1ccncc1NC(=O)Cc2cc(cc(c2)Cl)OCc3nc(no3)C
CACTVS 3.385	Cc1noc(COc2cc(Cl)cc(CC(=O)Nc3cnccc3C)c2)n1
ACDLabs 12.01	Cc1nc(COc2cc(CC(=O)Nc3cnccc3C)cc(Cl)c2)on1

Name:

2-{3-chloro-5-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]phenyl}-N-(4-methylpyridin-3-yl)acetamide

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).