kelatorphan   Click here for help

GtoPdb Ligand ID: 11656

PDB Ligand
Compound class: Synthetic organic
Comment: Kelatorphan is an inhibitor of zinc metallopeptidases. The structure of kelatorphan bound to leukotriene A4 hydrolase has been determined by X-ray crystallography [3]
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 5
Hydrogen bond donors 4
Rotatable bonds 9
Topological polar surface area 115.73
Molecular weight 294.12
XLogP 0.08
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Click here for help
Canonical SMILES ONC(=O)C[C@H](C(=O)N[C@H](C(=O)O)C)Cc1ccccc1
Isomeric SMILES C[C@@H](C(=O)O)NC(=O)[C@H](Cc1ccccc1)CC(=O)NO
InChI InChI=1S/C14H18N2O5/c1-9(14(19)20)15-13(18)11(8-12(17)16-21)7-10-5-3-2-4-6-10/h2-6,9,11,21H,7-8H2,1H3,(H,15,18)(H,16,17)(H,19,20)/t9-,11+/m0/s1
InChI Key OJCFZTVYDSKXNM-GXSJLCMTSA-N
Classification Click here for help
Compound class Synthetic organic
Database Links Click here for help
BindingDB Ligand 92500
CAS Registry No. 92175-57-0 (source: PubChem)
ChEMBL Ligand CHEMBL85320
DrugBank Ligand DB08040
GtoPdb PubChem SID 442878682
PubChem CID 123982
RCSB PDB Ligand KEL
Search Google for chemical match using the InChIKey OJCFZTVYDSKXNM-GXSJLCMTSA-N
Search Google for chemicals with the same backbone OJCFZTVYDSKXNM
Search UniChem for chemical match using the InChIKey OJCFZTVYDSKXNM-GXSJLCMTSA-N
Search UniChem for chemicals with the same backbone OJCFZTVYDSKXNM