BioLiP

PDB

BioLiP

PDB CCD ID:

AWP

Number of entries in BioLiP:

Chemical formula:

C14 H21 N3 O

InChI:

InChI=1S/C14H21N3O/c18-14(17-13-4-2-1-3-5-13)16-11-8-12-6-9-15-10-7-12/h6-7,9-10,13H,1-5,8,11H2,(H2,16,17,18)

InChIKey:

XUPGANVQJLTRNJ-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	c1cnccc1CCNC(=O)NC2CCCCC2
CACTVS 3.385	O=C(NCCc1ccncc1)NC2CCCCC2

Name:

1-cyclohexyl-3-(2-pyridin-4-ylethyl)urea

ZINC:

ZINC000000104417

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).