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- ChemComp-J01: (2R,3Z,5R)-3-(2-HYDROXYETHYLIDENE)-7-OXO-4-OXA-1-AZABICYCLO[3.2.0... -

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: J01
NameName: (2R,3Z,5R)-3-(2-hydroxyethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
Synonyms: CLAVULANIC ACID

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Chemical information

Composition
Formula: C8H9NO5 / Number of atoms: 23 / Formula weight: 199.161 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: J01 / Ideal coordinates details: OpenEye/OEToolkits V1.4.2
History
Create componentNov 29, 2006
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEBI / ChEMBL / ChemicalBook / CompTox / DailyMed / DrugBank / GtoPharmacology / HMDB / KEGG_Ligand / Metabolights / NMRShiftDB / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / ZINC / 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 10.04O=C2N1C(C(/OC1C2)=C/CO)C(=O)O
CACTVS 3.341OCC=C1O[CH]2CC(=O)N2[CH]1C(O)=O
OpenEye OEToolkits 1.5.0C1C2N(C1=O)C(C(=CCO)O2)C(=O)O

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SMILES CANONICAL

CACTVS 3.341OC\C=C1/O[C@@H]2CC(=O)N2[C@H]1C(O)=O
OpenEye OEToolkits 1.5.0C1[C@@H]2N(C1=O)[C@H](/C(=C/CO)/O2)C(=O)O

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InChI

InChI 1.03InChI=1S/C8H9NO5/c10-2-1-4-7(8(12)13)9-5(11)3-6(9)14-4/h1,6-7,10H,2-3H2,(H,12,13)/b4-1-/t6-,7-/m1/s1

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InChIKey

InChI 1.03HZZVJAQRINQKSD-PBFISZAISA-N

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SYSTEMATIC NAME

ACDLabs 10.04(2R,3Z,5R)-3-(2-hydroxyethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
OpenEye OEToolkits 1.5.0(2R,3Z,5R)-3-(2-hydroxyethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

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PDB entries

Showing all 6 items

PDB-2jap:
Clavulanic Acid Dehydrogenase: Structural and Biochemical Analysis of the Final Step in the Biosynthesis of the beta-Lactamase Inhibitor Clavulanic acid

PDB-2xf3:
Structural and mechanistic studies on a cephalosporin esterase from the clavulanic acid biosynthesis pathway

PDB-2xfs:
Structural and mechanistic studies on a cephalosporin esterase from the clavulanic acid biosynthesis pathway

PDB-2xh9:
Structural and mechanistic studies on a cephalosporin esterase from the clavulanic acid biosynthesis pathway

PDB-6nvu:
Crystal structure of TLA-1 extended spectrum Beta-lactamase in complex with Clavulanic Acid

PDB-6pq8:
Crystal structure of TLA-1 S70G extended spectrum Beta-lactamase in complex with clavulanic acid

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