BioLiP

PDB

BioLiP

PDB CCD ID:

4HQ

Number of entries in BioLiP:

Chemical formula:

C8 H13 N5 O2

InChI:

InChI=1S/C8H13N5O2/c1-12-2-4-13(5-3-12)8(14)6-7(9)11-15-10-6/h2-5H2,1H3,(H2,9,11)

InChIKey:

KQKPEPOSSQPUOT-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.9.2	CN1CCN(CC1)C(=O)c2c(non2)N
ACDLabs 12.01	N2(C(c1c(non1)N)=O)CCN(CC2)C
CACTVS 3.385	CN1CCN(CC1)C(=O)c2nonc2N

Name:

(4-amino-1,2,5-oxadiazol-3-yl)(4-methylpiperazin-1-yl)methanone

ZINC:

ZINC000019286084

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).