BioLiP

PDB

BioLiP

PDB CCD ID:

A1JE6

Number of entries in BioLiP:

Chemical formula:

C13 H15 N3 O3

InChI:

InChI=1S/C13H15N3O3/c1-18-10-4-2-8(3-5-10)12-15-13(19-16-12)11-6-9(17)7-14-11/h2-5,9,11,14,17H,6-7H2,1H3/t9-,11+/m1/s1

InChIKey:

JTHXPLUWNAFDOP-KOLCDFICSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	COc1ccc(cc1)c2nc(on2)C3CC(CN3)O
OpenEye OEToolkits 2.0.7	COc1ccc(cc1)c2nc(on2)[C@@H]3C[C@H](CN3)O
CACTVS 3.385	COc1ccc(cc1)c2noc(n2)[CH]3C[CH](O)CN3
CACTVS 3.385	COc1ccc(cc1)c2noc(n2)[C@@H]3C[C@@H](O)CN3

Name:

(3~{R},5~{S})-5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol

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).