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    Enmetazobactam

    DEVELOPMENTS

    DIGITAL CONTENT

    PharmaCompass
    Xls

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    2D Structure
    Also known as: Aai101, 1001404-83-6, Aai-101, Ocid-5090, 80vun7l00c, (2s,3s,5r)-3-methyl-3-((3-methyl-1h-1,2,3-triazol-3-ium-1-yl)methyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate 4,4-dioxide
    Molecular Formula
    C11H14N4O5S
    Molecular Weight
    314.32  g/mol
    InChI Key
    HFZITXBUTWITPT-YWVKMMECSA-N
    FDA UNII
    80VUN7L00C
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (2S,3S,5R)-3-methyl-3-[(3-methyltriazol-3-ium-1-yl)methyl]-4,4,7-trioxo-46-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
    2.1.2 InChI
    InChI=1S/C11H14N4O5S/c1-11(6-14-4-3-13(2)12-14)9(10(17)18)15-7(16)5-8(15)21(11,19)20/h3-4,8-9H,5-6H2,1-2H3/t8-,9+,11+/m1/s1
    2.1.3 InChI Key
    HFZITXBUTWITPT-YWVKMMECSA-N
    2.1.4 Canonical SMILES
    CC1(C(N2C(S1(=O)=O)CC2=O)C(=O)[O-])CN3C=C[N+](=N3)C
    2.1.5 Isomeric SMILES
    C[C@@]1([C@@H](N2[C@H](S1(=O)=O)CC2=O)C(=O)[O-])CN3C=C[N+](=N3)C
    2.2 Other Identifiers
    2.2.1 UNII
    80VUN7L00C
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. (2s,3s,5r)-3-methyl-3-((3-methyltriazol-3-ium-1-yl)methyl)-4,4,7-trioxo-4'6-thia-1-azabicyclo(3.2.0)heptane-2-carboxylate

    2. 1h-1,2,3-triazolium, 3-(((2s,3s,5r)-2-carboxy-3-methyl-4,4-dioxido-7-oxo-4-thia-1-azabicyclo(3.2.0)hept-3-yl)methyl)-1-methyl-, Inner Salt

    3. Aai101

    2.3.2 Depositor-Supplied Synonyms

    1. Aai101

    2. 1001404-83-6

    3. Aai-101

    4. Ocid-5090

    5. 80vun7l00c

    6. (2s,3s,5r)-3-methyl-3-((3-methyl-1h-1,2,3-triazol-3-ium-1-yl)methyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate 4,4-dioxide

    7. (2s,3s,5r)-3-methyl-3-((3-methyltriazol-3-ium-1-yl)methyl)-4,4,7-trioxo-4^6-thia-1-azabicyclo(3.2.0)heptane-2-carboxylate

    8. (2s,3s,5r)-3-methyl-3-[(3-methyltriazol-3-ium-1-yl)methyl]-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

    9. 1h-1,2,3-triazolium, 3-(((2s,3s,5r)-2-carboxy-3-methyl-4,4-dioxido-7-oxo-4-thia-1-azabicyclo(3.2.0)hept-3-yl)methyl)-1-methyl-, Inner Salt

    10. Enmetazobactam [inn]

    11. Unii-80vun7l00c

    12. Chembl4458276

    13. Schembl18110082

    14. Gtpl12188

    15. Bqb40483

    16. Cs-7557

    17. Hy-103095

    18. J3.628.087e

    19. D87135

    2.4 Create Date
    2008-01-28
    3 Chemical and Physical Properties
    Molecular Weight 314.32 g/mol
    Molecular Formula C11H14N4O5S
    XLogP3-0.6
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count6
    Rotatable Bond Count2
    Exact Mass314.06849073 g/mol
    Monoisotopic Mass314.06849073 g/mol
    Topological Polar Surface Area125 Ų
    Heavy Atom Count21
    Formal Charge0
    Complexity597
    Isotope Atom Count0
    Defined Atom Stereocenter Count3
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
    4 Pharmacology and Biochemistry
    4.1 MeSH Pharmacological Classification

    beta-Lactamase Inhibitors

    Endogenous substances and drugs that inhibit or block the activity of BETA-LACTAMASES. (See all compounds classified as beta-Lactamase Inhibitors.)