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- ChemComp-KOV: (6R,7R)-3-[(carbamoyloxy)methyl]-7-{[(2Z)-2-(furan-2-yl)-2-(metho... -

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Basic information

EntryDatabase: PDB chemical components / ID: KOV
NameName: (6R,7R)-3-[(carbamoyloxy)methyl]-7-{[(2Z)-2-(furan-2-yl)-2-(methoxyimino)acetyl]amino}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
Synonyms: Cefuroxime
Commentantibiotic*YM

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Chemical information

Composition
Formula: C16H16N4O8S / Number of atoms: 45 / Formula weight: 424.385 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: KOV / Ideal coordinates details: Corina
History
Create componentMay 13, 2013
Initial releaseJun 5, 2013
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / BindingDB / ChEBI / ChEMBL / ChemicalBook / DailyMed / DrugBank / GtoPharmacology / HMDB / KEGG_Ligand / 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 12.01O=C(O)C=2N3C(=O)C(NC(=O)C(=N\OC)/c1occc1)C3SCC=2COC(=O)N
CACTVS 3.370CON=C(C(=O)N[CH]1[CH]2SCC(=C(N2C1=O)C(O)=O)COC(N)=O)c3occc3
OpenEye OEToolkits 1.7.6CON=C(c1ccco1)C(=O)NC2C3N(C2=O)C(=C(CS3)COC(=O)N)C(=O)O

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SMILES CANONICAL

CACTVS 3.370CO/N=C(C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(O)=O)COC(N)=O)/c3occc3
OpenEye OEToolkits 1.7.6CO/N=C(/c1ccco1)\C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)COC(=O)N)C(=O)O

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InChI

InChI 1.03InChI=1S/C16H16N4O8S/c1-26-19-9(8-3-2-4-27-8)12(21)18-10-13(22)20-11(15(23)24)7(5-28-16(17)25)6-29-14(10)20/h2-4,10,14H,5-6H2,1H3,(H2,17,25)(H,18,21)(H,23,24)/b19-9-/t10-,14-/m1/s1

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InChIKey

InChI 1.03JFPVXVDWJQMJEE-IZRZKJBUSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(6R,7R)-3-[(carbamoyloxy)methyl]-7-{[(2Z)-2-(furan-2-yl)-2-(methoxyimino)acetyl]amino}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
OpenEye OEToolkits 1.7.6(6R,7R)-3-(aminocarbonyloxymethyl)-7-[[(2Z)-2-(furan-2-yl)-2-methoxyimino-ethanoyl]amino]-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

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PDB entries

Showing all 1 items

PDB-4kov:
Crystal structure of a GNAT superfamily acetyltransferase PA4794 in complex with Cefuroxime

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