BioLiP

PDB

BioLiP

PDB CCD ID:

KQ3

Number of entries in BioLiP:

Chemical formula:

C18 H21 Cl N4 O2

InChI:

InChI=1S/C18H21ClN4O2/c19-15-3-1-5-17(13-15)23(8-7-22-9-11-25-12-10-22)18(24)21-16-4-2-6-20-14-16/h1-6,13-14H,7-12H2,(H,21,24)

InChIKey:

MLWZGJVGRRIOOY-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Clc1cccc(c1)N(CCN2CCOCC2)C(=O)Nc3cccnc3
ACDLabs 12.01	Clc1cccc(c1)N(CCN1CCOCC1)C(=O)Nc1cccnc1
OpenEye OEToolkits 2.0.7	c1cc(cc(c1)Cl)N(CCN2CCOCC2)C(=O)Nc3cccnc3

Name:

N-(3-chlorophenyl)-N-[2-(morpholin-4-yl)ethyl]-N'-(pyridin-3-yl)urea

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).