metronidazole   Click here for help

GtoPdb Ligand ID: 10914

Synonyms: BAY-5360 | BAYER 5360 | Flagyl® | Metrogel® | ROZEX®
Approved drug PDB Ligand
metronidazole is an approved drug (FDA (1963))
Compound class: Synthetic organic
Comment: Metronidazole is a synthetic nitroimidazole derivative that exhibits antiprotozoal and antibacterial (against anaerobic bacteria) activities. It also acts as a a radiosensitising agent in tumour cells.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 2
Hydrogen bond donors 1
Rotatable bonds 3
Topological polar surface area 81.19
Molecular weight 171.06
XLogP -0.14
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES OCCn1c(C)ncc1[N+](=O)[O-]
Isomeric SMILES OCCn1c(C)ncc1[N+](=O)[O-]
InChI InChI=1S/C6H9N3O3/c1-5-7-4-6(9(11)12)8(5)2-3-10/h4,10H,2-3H2,1H3
InChI Key VAOCPAMSLUNLGC-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
Approved drug? Yes (FDA (1963))
WHO Essential Medicine WHO Model List of Essential Medicines (21st List, 2019). Access PDF version.
IUPAC Name Click here for help
2-(2-methyl-5-nitroimidazol-1-yl)ethanol
International Nonproprietary Names Click here for help
INN number INN
1032 metronidazole
Synonyms Click here for help
BAY-5360 | BAYER 5360 | Flagyl® | Metrogel® | ROZEX®
Database Links Click here for help
Specialist databases
Antibiotic DB Antibiotic DB Database logo 1504
Other databases
BindingDB Ligand 50375309
CAS Registry No. 443-48-1 (source: PubChem)
ChEMBL Ligand CHEMBL137
DrugBank Ligand DB00916
GtoPdb PubChem SID 405560355
PubChem CID 4173
RCSB PDB Ligand 2MN
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