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- ChemComp-FYG: (2S,5R)-7-oxo-6-(sulfooxy)-1,6-diazabicyclo[3.2.1]octane-2-carboxamide -

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Basic information

EntryDatabase: PDB chemical components / ID: FYG
NameName: (2S,5R)-7-oxo-6-(sulfooxy)-1,6-diazabicyclo[3.2.1]octane-2-carboxamide
Synonyms: Avibactam

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Chemical information

Composition
Formula: C7H11N3O6S / Number of atoms: 28 / Formula weight: 265.244 / Formal charge: 0
Others

6d7e
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: FYG / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6D7E
History
Create componentApr 25, 2018
Modify synonymsOct 13, 2020
Initial releaseJan 20, 2021
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEBI / ChEMBL / CompTox / DrugBank / PubChem / SureChEMBL / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 12.01C(N)(C1CCC2CN1C(N2OS(=O)(O)=O)=O)=O
CACTVS 3.385NC(=O)[CH]1CC[CH]2C[N]1C(=O)N2O[S](O)(=O)=O
OpenEye OEToolkits 2.0.6C1CC(N2CC1N(C2=O)OS(=O)(=O)O)C(=O)N

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SMILES CANONICAL

CACTVS 3.385NC(=O)[C@@H]1CC[C@@H]2C[N@]1C(=O)N2O[S](O)(=O)=O
OpenEye OEToolkits 2.0.6C1C[C@H](N2C[C@@H]1N(C2=O)OS(=O)(=O)O)C(=O)N

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InChI

InChI 1.03InChI=1S/C7H11N3O6S/c8-6(11)5-2-1-4-3-9(5)7(12)10(4)16-17(13,14)15/h4-5H,1-3H2,(H2,8,11)(H,13,14,15)/t4-,5+/m1/s1

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InChIKey

InChI 1.03NDCUAPJVLWFHHB-UHNVWZDZSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2S,5R)-7-oxo-6-(sulfooxy)-1,6-diazabicyclo[3.2.1]octane-2-carboxamide
OpenEye OEToolkits 2.0.6[(2~{S},5~{R})-2-aminocarbonyl-7-oxidanylidene-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate

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PDB entries

Showing all 6 items

PDB-7kep:
avibactam-CDD-1 2 minute complex

PDB-7keq:
avibactam-CDD-1 6 minute complex

PDB-7ker:
avibactam-CDD-1 45 minute complex

PDB-9tom:
Room temperature serial crystal structure of CTX-M-15 class A beta-lactamase, drop on fixed target at DLS, 2.6 s mixed with 200 mM avibactam

PDB-9too:
Contaminated room temperature serial crystal structure of CTX-M-15 class A beta-lactamase, drop on fixed target at DLS, 2.6 s mixed with 200 mM avibactam

PDB-9top:
Contaminated room temperature serial crystal structure of CTX-M-15 class A beta-lactamase, drop on fixed target at DLS, 2.6 s 'control' contaminated with avibactam

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