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- ChemComp-1S7: (2R)-2-{(1S)-1-methoxy-2-oxo-1-[(thiophen-2-ylacetyl)amino]ethyl}... -

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Basic information

EntryDatabase: PDB chemical components / ID: 1S7
NameName: (2R)-2-{(1S)-1-methoxy-2-oxo-1-[(thiophen-2-ylacetyl)amino]ethyl}-5-methylidene-5,6-dihydro-2H-1,3-thiazine-4-carboxylic acid
Synonyms: Cefoxitin, bound form

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Chemical information

Composition
Formula: C15H16N2O5S2 / Number of atoms: 40 / Formula weight: 368.428 / Formal charge: 0
Others

4ken

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 1S7 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4KEN
History
Create componentMay 15, 2013
Initial releaseOct 29, 2014
Modify synonymsMar 13, 2021
External linksUniChem / ChemSpider / 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=CC(OC)(NC(=O)Cc1sccc1)C2N=C(C(=O)O)\C(=C)CS2
CACTVS 3.370CO[C](NC(=O)Cc1sccc1)(C=O)[CH]2SCC(=C)C(=N2)C(O)=O
OpenEye OEToolkits 1.7.6COC(C=O)(C1N=C(C(=C)CS1)C(=O)O)NC(=O)Cc2cccs2

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SMILES CANONICAL

CACTVS 3.370CO[C@@](NC(=O)Cc1sccc1)(C=O)[C@H]2SCC(=C)C(=N2)C(O)=O
OpenEye OEToolkits 1.7.6CO[C@@](C=O)([C@@H]1N=C(C(=C)CS1)C(=O)O)NC(=O)Cc2cccs2

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InChI

InChI 1.03InChI=1S/C15H16N2O5S2/c1-9-7-24-14(16-12(9)13(20)21)15(8-18,22-2)17-11(19)6-10-4-3-5-23-10/h3-5,8,14H,1,6-7H2,2H3,(H,17,19)(H,20,21)/t14-,15+/m1/s1

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InChIKey

InChI 1.03BMQDZZSQSZJJQV-CABCVRRESA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2R)-2-{(1S)-1-methoxy-2-oxo-1-[(thiophen-2-ylacetyl)amino]ethyl}-5-methylidene-5,6-dihydro-2H-1,3-thiazine-4-carboxylic acid
OpenEye OEToolkits 1.7.6(2R)-2-[(1S)-1-methoxy-2-oxidanylidene-1-(2-thiophen-2-ylethanoylamino)ethyl]-5-methylidene-2H-1,3-thiazine-4-carboxylic acid

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PDB entries

Showing all 6 items

PDB-4ken:
Crystal Structure of AmpC beta-lactamase N152G Mutant in Complex with Cefoxitin

PDB-5cgx:
CRYSTAL STRUCTURE OF Fox-4 cephamycinase mutant Y150F complexed with cefoxitin

PDB-6ka5:
Crystal structure of a class C beta-lactamase in complex with cefoxitin

PDB-6pt5:
Crystal Structure of Class D Beta-lactamase OXA-48 with Cefoxitin

PDB-7kcx:
Crystal structure of S. aureus penicillin-binding protein 4 (PBP4) mutant (R200L) in complex with cefoxitin

PDB-7kcy:
Crystal structure of S. aureus penicillin-binding protein 4 (PBP4) with cefoxitin

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