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- ChemComp-CFX: CEFOXITIN -

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Basic information

EntryDatabase: PDB chemical components / ID: CFX
NameName: cefoxitin
Commentantibiotic*YM

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Chemical information

Composition
Formula: C16H17N3O7S2 / Number of atoms: 45 / Formula weight: 427.452 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: CFX
History
Create componentFeb 16, 2001
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEBI / ChEMBL / ChemicalBook / CompTox / DailyMed / DrugBank / GtoPharmacology / HMDB / KEGG_Ligand / 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(CSC1C2(OC)NC(=O)Cc3sccc3)COC(=O)N)C(=O)O
CACTVS 3.341CO[C]1(NC(=O)Cc2sccc2)[CH]3SCC(=C(N3C1=O)C(O)=O)COC(N)=O
OpenEye OEToolkits 1.5.0COC1(C2N(C1=O)C(=C(CS2)COC(=O)N)C(=O)O)NC(=O)Cc3cccs3

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SMILES CANONICAL

CACTVS 3.341CO[C@]1(NC(=O)Cc2sccc2)[C@H]3SCC(=C(N3C1=O)C(O)=O)COC(N)=O
OpenEye OEToolkits 1.5.0CO[C@@]1([C@@H]2N(C1=O)C(=C(CS2)COC(=O)N)C(=O)O)NC(=O)Cc3cccs3

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InChI

InChI 1.03InChI=1S/C16H17N3O7S2/c1-25-16(18-10(20)5-9-3-2-4-27-9)13(23)19-11(12(21)22)8(6-26-15(17)24)7-28-14(16)19/h2-4,14H,5-7H2,1H3,(H2,17,24)(H,18,20)(H,21,22)/t14-,16+/m1/s1

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InChIKey

InChI 1.03WZOZEZRFJCJXNZ-ZBFHGGJFSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(6R,7S)-3-[(carbamoyloxy)methyl]-7-methoxy-8-oxo-7-[(thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
OpenEye OEToolkits 1.5.0(6R,7S)-3-(aminocarbonyloxymethyl)-7-methoxy-8-oxo-7-(2-thiophen-2-ylethanoylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

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PDB entries

Showing all 1 items

PDB-4kow:
Crystal structure of a GNAT superfamily acetyltransferase PA4794 in complex with Cefoxitin

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