BioLiP

PDB

BioLiP

PDB CCD ID:

A1AK9

Number of entries in BioLiP:

Chemical formula:

C13 H15 N3 O2

InChI:

InChI=1S/C13H15N3O2/c1-17-11-4-2-9(3-5-11)13-15-12(16-18-13)10-6-7-14-8-10/h2-5,10,14H,6-8H2,1H3/t10-/m0/s1

InChIKey:

LCPXGPRZJSMWFF-JTQLQIEISA-N

SMILES:

Software	SMILES
CACTVS 3.385	COc1ccc(cc1)c2onc(n2)[C@H]3CCNC3
OpenEye OEToolkits 2.0.7	COc1ccc(cc1)c2nc(no2)C3CCNC3
OpenEye OEToolkits 2.0.7	COc1ccc(cc1)c2nc(no2)[C@H]3CCNC3
CACTVS 3.385	COc1ccc(cc1)c2onc(n2)[CH]3CCNC3
ACDLabs 12.01	COc1ccc(cc1)c1nc(no1)C1CNCC1

Name:

5-(4-methoxyphenyl)-3-[(3S)-pyrrolidin-3-yl]-1,2,4-oxadiazole

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).