BioLiP

PDB

BioLiP

PDB CCD ID:

FD7

Number of entries in BioLiP:

Chemical formula:

C14 H22 N4 O

InChI:

InChI=1S/C14H22N4O/c1-4-10-8-7-9-11(5-2)12(10)17-14(19)18-13(15)16-6-3/h7-9H,4-6H2,1-3H3,(H4,15,16,17,18,19)

InChIKey:

VHGRQUGTHVVVTE-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	c1(c(cccc1CC)CC)NC(=O)N/C(=N)NCC
OpenEye OEToolkits 2.0.6	CCc1cccc(c1NC(=O)NC(=N)NCC)CC
OpenEye OEToolkits 2.0.6	[H]/N=C(/NCC)\NC(=O)Nc1c(cccc1CC)CC
CACTVS 3.385	CCNC(=N)NC(=O)Nc1c(CC)cccc1CC

Name:

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

ChEMBL:

CHEMBL5082711

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).