BioLiP

PDB

BioLiP

PDB CCD ID:

A1BCP

Number of entries in BioLiP:

Chemical formula:

C17 H17 N3 O3

InChI:

InChI=1S/C17H17N3O3/c1-12(13-6-8-14(22-2)9-7-13)17-18-15(19-23-17)11-20-10-4-3-5-16(20)21/h3-10,12H,11H2,1-2H3/t12-/m0/s1

InChIKey:

KBQAPTVUYHIUKH-LBPRGKRZSA-N

SMILES:

Software	SMILES
ACDLabs 14.52	COc1ccc(cc1)C(C)c1nc(CN2C=CC=CC2=O)no1
CACTVS 3.385	COc1ccc(cc1)[C@H](C)c2onc(CN3C=CC=CC3=O)n2
OpenEye OEToolkits 3.1.0.0	CC(c1ccc(cc1)OC)c2nc(no2)CN3C=CC=CC3=O
OpenEye OEToolkits 3.1.0.0	C[C@@H](c1ccc(cc1)OC)c2nc(no2)CN3C=CC=CC3=O
CACTVS 3.385	COc1ccc(cc1)[CH](C)c2onc(CN3C=CC=CC3=O)n2

Name:

1-({5-[(1S)-1-(4-methoxyphenyl)ethyl]-1,2,4-oxadiazol-3-yl}methyl)pyridin-2(1H)-one

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).