BioLiP

PDB

BioLiP

PDB CCD ID:

A1BCJ

Number of entries in BioLiP:

Chemical formula:

C16 H14 Br N3 O2

InChI:

InChI=1S/C16H14BrN3O2/c1-11(12-5-7-13(17)8-6-12)16-18-14(19-22-16)10-20-9-3-2-4-15(20)21/h2-9,11H,10H2,1H3/t11-/m1/s1

InChIKey:

ZJPFAOUKTOHHJM-LLVKDONJSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	CC(c1ccc(cc1)Br)c2nc(no2)CN3C=CC=CC3=O
ACDLabs 14.52	Brc1ccc(cc1)C(C)c1nc(CN2C=CC=CC2=O)no1
CACTVS 3.385	C[C@@H](c1ccc(Br)cc1)c2onc(CN3C=CC=CC3=O)n2
OpenEye OEToolkits 3.1.0.0	C[C@@H](c1ccc(cc1)Br)c2nc(no2)CN3C=CC=CC3=O
CACTVS 3.385	C[CH](c1ccc(Br)cc1)c2onc(CN3C=CC=CC3=O)n2

Name:

1-({5-[(1R)-1-(4-bromophenyl)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).