BioLiP

PDB

BioLiP

PDB CCD ID:

0UD

Number of entries in BioLiP:

Chemical formula:

C16 H26 N4 O

InChI:

InChI=1S/C16H26N4O/c1-6-18-15(17)20-16(21)19-14-12(10(2)3)8-7-9-13(14)11(4)5/h7-11H,6H2,1-5H3,(H4,17,18,19,20,21)

InChIKey:

ABOWUZLWUNTBAJ-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	[H]/N=C(\NCC)/NC(=O)Nc1c(cccc1C(C)C)C(C)C
CACTVS 3.385 OpenEye OEToolkits 2.0.7	CCNC(=N)NC(=O)Nc1c(cccc1C(C)C)C(C)C
ACDLabs 12.01	O=C(Nc1c(cccc1C(C)C)C(C)C)NC(=N)NCC

Name:

N-[2,6-di(propan-2-yl)phenyl]-N'-(N-ethylcarbamimidoyl)urea

ChEMBL:

CHEMBL5082034

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).