BioLiP

PDB

BioLiP

PDB CCD ID:

A1JE5

Number of entries in BioLiP:

Chemical formula:

C12 H14 N6 O

InChI:

InChI=1S/C12H14N6O/c13-8-5-10(16-6-9(8)14)12-17-11(18-19-12)7-1-3-15-4-2-7/h1-4,10,16H,5-6,13-14H2/t10-/m0/s1

InChIKey:

KXAQCSRJNBGLKH-JTQLQIEISA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cnccc1c2nc(on2)C3CC(=C(CN3)N)N
CACTVS 3.385	NC1=C(N)C[C@H](NC1)c2onc(n2)c3ccncc3
OpenEye OEToolkits 2.0.7	c1cnccc1c2nc(on2)[C@@H]3CC(=C(CN3)N)N
CACTVS 3.385	NC1=C(N)C[CH](NC1)c2onc(n2)c3ccncc3

Name:

(2~{S})-2-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)-1,2,3,6-tetrahydropyridine-4,5-diamine

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).