BioLiP

PDB

BioLiP

PDB CCD ID:

A1JGR

Number of entries in BioLiP:

Chemical formula:

C17 H27 N3 O2

InChI:

InChI=1S/C17H27N3O2/c1-13-11-16(19-22-13)12-20(17(21)18-15-7-8-15)10-9-14-5-3-2-4-6-14/h11,14-15H,2-10,12H2,1H3,(H,18,21)

InChIKey:

VJGMJLHHJYCGIH-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1cc(no1)CN(CCC2CCCCC2)C(=O)NC3CC3
CACTVS 3.385	Cc1onc(CN(CCC2CCCCC2)C(=O)NC3CC3)c1

Name:

1-(2-cyclohexylethyl)-3-cyclopropyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]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).