BW284C51   Click here for help

GtoPdb Ligand ID: 6600

PDB Ligand
Compound class: Synthetic organic
Click here for help
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
Hydrogen bond acceptors 1
Hydrogen bond donors 0
Rotatable bonds 12
Topological polar surface area 17.07
Molecular weight 406.3
XLogP 3.64
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Click here for help
Canonical SMILES C=CC[N+](c1ccc(cc1)CCC(=O)CCc1ccc(cc1)[N+](CC=C)(C)C)(C)C
Isomeric SMILES C=CC[N+](c1ccc(cc1)CCC(=O)CCc1ccc(cc1)[N+](CC=C)(C)C)(C)C
InChI InChI=1S/C27H38N2O/c1-7-21-28(3,4)25-15-9-23(10-16-25)13-19-27(30)20-14-24-11-17-26(18-12-24)29(5,6)22-8-2/h7-12,15-18H,1-2,13-14,19-22H2,3-6H3/q+2
InChI Key ZAEXMNKDGJNLTA-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
[4-[5-[4-(dimethyl-prop-2-enylazaniumyl)phenyl]-3-oxopentyl]phenyl]-dimethyl-prop-2-enylazanium
Database Links Click here for help
CAS Registry No. 402-40-4
ChEMBL Ligand CHEMBL140020
GtoPdb PubChem SID 178103213
PubChem CID 1338
RCSB PDB Ligand EBW
Search Google for chemical match using the InChIKey ZAEXMNKDGJNLTA-UHFFFAOYSA-N
Search Google for chemicals with the same backbone ZAEXMNKDGJNLTA
Search UniChem for chemical match using the InChIKey ZAEXMNKDGJNLTA-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone ZAEXMNKDGJNLTA