BioLiP

PDB

BioLiP

PDB CCD ID:

8JA

Number of entries in BioLiP:

Chemical formula:

C12 H18 N4 O5

InChI:

InChI=1S/C12H18N4O5/c17-9(5-3-1-2-4-6-10(18)16-21)14-8-7-13-12(20)15-11(8)19/h7,21H,1-6H2,(H,14,17)(H,16,18)(H2,13,15,19,20)

InChIKey:

XGGQCNFMILXRKW-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	C1=C(C(=O)NC(=O)N1)NC(=O)CCCCCCC(=O)NO
CACTVS 3.385	ONC(=O)CCCCCCC(=O)NC1=CNC(=O)NC1=O

Name:

N-[2,4-bis(oxidanylidene)-1H-pyrimidin-5-yl]-N'-oxidanyl-octanediamide

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).