compound 1 [PMID: 17935984]   Click here for help

GtoPdb Ligand ID: 6526

PDB Ligand
Compound class: Synthetic organic
Comment: MMP13 inhibitor
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 2
Rotatable bonds 8
Topological polar surface area 102.96
Molecular weight 402.12
XLogP 2.14
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CCOCCC1(Oc2ccc(cc2)Oc2ccc(cc2)F)C(=O)NC(=O)NC1=O
Isomeric SMILES CCOCCC1(Oc2ccc(cc2)Oc2ccc(cc2)F)C(=O)NC(=O)NC1=O
InChI InChI=1S/C20H19FN2O6/c1-2-27-12-11-20(17(24)22-19(26)23-18(20)25)29-16-9-7-15(8-10-16)28-14-5-3-13(21)4-6-14/h3-10H,2,11-12H2,1H3,(H2,22,23,24,25,26)
InChI Key XRSYNYGEEYTXJV-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
5-(2-ethoxyethyl)-5-[4-(4-fluorophenoxy)phenoxy]-1,3-diazinane-2,4,6-trione
Database Links Click here for help
ChEBI CHEBI:45030
ChEMBL Ligand CHEMBL222002
DrugBank Ligand DB08388
GtoPdb PubChem SID 178103140
PubChem CID 657061
RCSB PDB Ligand PFD
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SynPHARM 78451 (in complex with MMP13)