SEQ2FUN

BioLiP

PDB CCD ID: 9VW
Number of entries in BioLiP: 1
Chemical formula: C13 H19 N3 O
InChI: InChI=1S/C13H19N3O/c17-13(16-12-6-2-1-3-7-12)15-10-11-5-4-8-14-9-11/h4-5,8-9,12H,1-3,6-7,10H2,(H2,15,16,17)
InChIKey: XXSTXXTVGPRZSU-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1cc(cnc1)CNC(=O)NC2CCCCC2
CACTVS 3.385O=C(NCc1cccnc1)NC2CCCCC2
Name:1-cyclohexyl-3-(pyridin-3-ylmethyl)urea
ChEMBL: CHEMBL1871337
ZINC: ZINC000000395328
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).