MUT056399   Click here for help

GtoPdb Ligand ID: 11000

Synonyms: Fab-001 | FAB001 | MUT-056399
PDB Ligand
Compound class: Synthetic organic
Comment: MUT056399 is an inhibitor of bacterial Fabl, the NADH-dependent enoyl reductase from the type II bacterial fatty acid biosynthesis pathway [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 2
Hydrogen bond donors 2
Rotatable bonds 4
Topological polar surface area 72.55
Molecular weight 293.09
XLogP 2.73
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CCc1cc(O)c(cc1F)Oc1ccc(cc1F)C(=O)N
Isomeric SMILES CCc1cc(O)c(cc1F)Oc1ccc(cc1F)C(=O)N
InChI InChI=1S/C15H13F2NO3/c1-2-8-6-12(19)14(7-10(8)16)21-13-4-3-9(15(18)20)5-11(13)17/h3-7,19H,2H2,1H3,(H2,18,20)
InChI Key QUHARGDBJJUOEB-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
4-(4-ethyl-5-fluoro-2-hydroxyphenoxy)-3-fluorobenzamide
Synonyms Click here for help
Fab-001 | FAB001 | MUT-056399
Database Links Click here for help
Specialist databases
Antibiotic DB Antibiotic DB Database logo 116
Other databases
BindingDB Ligand 50399407
CAS Registry No. 1269055-85-7 (source: ChemIDplus)
ChEMBL Ligand CHEMBL2178284
GtoPdb PubChem SID 405560441
PubChem CID 44208849
RCSB PDB Ligand RQN
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