BioLiP

PDB

BioLiP

PDB CCD ID:

4GS

Number of entries in BioLiP:

Chemical formula:

C8 H13 N5 O2

InChI:

InChI=1S/C8H13N5O2/c9-7-6(12-15-13-7)8(14)11-5-1-3-10-4-2-5/h5,10H,1-4H2,(H2,9,13)(H,11,14)

InChIKey:

LGMVLTCRFMCVHB-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	c1(c(non1)N)C(=O)NC2CCNCC2
CACTVS 3.385	Nc1nonc1C(=O)NC2CCNCC2
OpenEye OEToolkits 1.9.2	C1CNCCC1NC(=O)c2c(non2)N

Name:

4-amino-N-(piperidin-4-yl)-1,2,5-oxadiazole-3-carboxamide

ZINC:

ZINC000584904938

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).