BioLiP

PDB

BioLiP

PDB CCD ID:

A1JEY

Number of entries in BioLiP:

Chemical formula:

C11 H12 N4 O

InChI:

InChI=1S/C11H12N4O/c1-4-12-5-2-8(1)10-14-15-11(16-10)9-3-6-13-7-9/h1-2,4-5,9,13H,3,6-7H2/t9-/m1/s1

InChIKey:

RBACDHUYCHTGCT-SECBINFHSA-N

SMILES:

Software	SMILES
CACTVS 3.385	C1C[C@@H](CN1)c2oc(nn2)c3ccncc3
CACTVS 3.385	C1C[CH](CN1)c2oc(nn2)c3ccncc3
OpenEye OEToolkits 2.0.7	c1cnccc1c2nnc(o2)C3CCNC3
OpenEye OEToolkits 2.0.7	c1cnccc1c2nnc(o2)[C@H]3CCNC3

Name:

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

ChEMBL:

CHEMBL3437482

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).