peptide ligand 2 [PMID: 19055415]

Ligand id: 8849

Name: peptide ligand 2 [PMID: 19055415]

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 22
Hydrogen bond donors 12
Rotatable bonds 8
Topological polar surface area 478.61
Molecular weight 885.24
XLogP -2.26
No. Lipinski's rules broken 2

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
2-[(6S,12R,15R,20R,23S,26S,28R)-15-amino-23-(2-amino-2-oxoethyl)-20-carbamoyl-28-hydroxy-6-[(4-hydroxy-3-nitrophenyl)methyl]-2,5,8,11,14,22,25-heptaoxo-17,18-dithia-1,4,7,10,13,21,24-heptazabicyclo[24.3.0]nonacosan-12-yl]acetic acid
Database Links
PubChem CID 73351751
Search Google for chemical match using the InChIKey VALZMCWLPCJDLL-KXXTWUBKSA-N
Search Google for chemicals with the same backbone VALZMCWLPCJDLL
Search UniChem for chemical match using the InChIKey VALZMCWLPCJDLL-KXXTWUBKSA-N
Search UniChem for chemicals with the same backbone VALZMCWLPCJDLL
Comments
Peptide ligand 2 has amino acid sequence cdGTyr(3-NO2)GBNc, where B=hydroxyproline and is represented in HELM notation by CHEMBL2372225 [1].