BioLiP

PDB

BioLiP

PDB CCD ID:

A1L8O

Number of entries in BioLiP:

Chemical formula:

C17 H17 N3 O2 S

InChI:

InChI=1S/C17H17N3O2S/c1-11-9-23-10-14(11)17-19-15(20-22-17)8-16(21)18-12(2)13-6-4-3-5-7-13/h3-7,9-10,12H,8H2,1-2H3,(H,18,21)/t12-/m0/s1

InChIKey:

GKIJGQUFZLYJHC-LBPRGKRZSA-N

SMILES:

Software	SMILES
CACTVS 3.385	C[CH](NC(=O)Cc1noc(n1)c2cscc2C)c3ccccc3
OpenEye OEToolkits 2.0.7	Cc1cscc1c2nc(no2)CC(=O)N[C@@H](C)c3ccccc3
CACTVS 3.385	C[C@H](NC(=O)Cc1noc(n1)c2cscc2C)c3ccccc3
OpenEye OEToolkits 2.0.7	Cc1cscc1c2nc(no2)CC(=O)NC(C)c3ccccc3

Name:

2-[5-(4-methylthiophen-3-yl)-1,2,4-oxadiazol-3-yl]-~{N}-[(1~{S})-1-phenylethyl]ethanamide

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).