BioLiP

PDB

BioLiP

PDB CCD ID:

17I

Number of entries in BioLiP:

Chemical formula:

C13 H20 N4 O

InChI:

InChI=1S/C13H20N4O/c1-4-9-7-6-8-10(5-2)11(9)16-13(18)17-12(14)15-3/h6-8H,4-5H2,1-3H3,(H4,14,15,16,17,18)

InChIKey:

IFRGRUBTWVGYDT-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	[H]/N=C(\NC)/NC(=O)Nc1c(cccc1CC)CC
CACTVS 3.385	CCc1cccc(CC)c1NC(=O)NC(=N)NC
ACDLabs 12.01	O=C(Nc1c(cccc1CC)CC)NC(=N)NC
OpenEye OEToolkits 2.0.7	CCc1cccc(c1NC(=O)NC(=N)NC)CC

Name:

N-(2,6-diethylphenyl)-N'-(N-methylcarbamimidoyl)urea

ChEMBL:

CHEMBL5086953

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).