BioLiP

PDB

BioLiP

PDB CCD ID:

A1JEZ

Number of entries in BioLiP:

Chemical formula:

C12 H12 Cl N3 O

InChI:

InChI=1S/C12H12ClN3O/c13-10-3-1-8(2-4-10)11-15-16-12(17-11)9-5-6-14-7-9/h1-4,9,14H,5-7H2/t9-/m0/s1

InChIKey:

VHJVJWRMODPOQH-VIFPVBQESA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(ccc1c2nnc(o2)C3CCNC3)Cl
OpenEye OEToolkits 2.0.7	c1cc(ccc1c2nnc(o2)[C@H]3CCNC3)Cl
CACTVS 3.385	Clc1ccc(cc1)c2oc(nn2)[C@H]3CCNC3
CACTVS 3.385	Clc1ccc(cc1)c2oc(nn2)[CH]3CCNC3

Name:

2-(4-chlorophenyl)-5-[(3~{S})-pyrrolidin-3-yl]-1,3,4-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).