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- ChemComp-CEO: 5-METHYLENE-2-[2-OXO-1-(2-THIOPHEN-2-YL-ACETYLAMINO)-ETHYL]-5,6-D... -

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Basic information

EntryDatabase: PDB chemical components / ID: CEO
NameName: 5-methylene-2-[2-oxo-1-(2-thiophen-2-yl-acetylamino)-ethyl]-5,6-dihydro-2H-[1,3]thiazine-4-carboxylic acid
Synonyms: HYDROLYZED CEPHALOTHIN

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Chemical information

Composition
Formula: C14H14N2O4S2 / Number of atoms: 36 / Formula weight: 338.402 / Formal charge: 0
Others

1kvm

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: CEO / Model coordinates PDB-ID: 1KVM
History
Create componentFeb 11, 2002
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 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 10.04O=CC(NC(=O)Cc1sccc1)C2N=C(\C(=C)CS2)C(=O)O
CACTVS 3.341OC(=O)C1=N[CH](SCC1=C)[CH](NC(=O)Cc2sccc2)C=O
OpenEye OEToolkits 1.5.0C=C1CSC(N=C1C(=O)O)C(C=O)NC(=O)Cc2cccs2

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SMILES CANONICAL

CACTVS 3.341OC(=O)C1=N[C@H](SCC1=C)[C@H](NC(=O)Cc2sccc2)C=O
OpenEye OEToolkits 1.5.0C=C1CS[C@@H](N=C1C(=O)O)[C@@H](C=O)NC(=O)Cc2cccs2

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InChI

InChI 1.03InChI=1S/C14H14N2O4S2/c1-8-7-22-13(16-12(8)14(19)20)10(6-17)15-11(18)5-9-3-2-4-21-9/h2-4,6,10,13H,1,5,7H2,(H,15,18)(H,19,20)/t10-,13-/m1/s1

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InChIKey

InChI 1.03FYGLCWWPHIWVKN-ZWNOBZJWSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(2R)-5-methylidene-2-{(1R)-2-oxo-1-[(thiophen-2-ylacetyl)amino]ethyl}-5,6-dihydro-2H-1,3-thiazine-4-carboxylic acid
OpenEye OEToolkits 1.5.0(2R)-5-methylidene-2-[(1R)-2-oxo-1-(2-thiophen-2-ylethanoylamino)ethyl]-2H-1,3-thiazine-4-carboxylic acid

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PDB entries

Showing all 3 items

PDB-1kvm:
X-ray Crystal Structure of AmpC WT beta-Lactamase in Complex with Covalently Bound Cephalothin

PDB-2zq9:
Cephalothin acyl-intermediate structure of class a beta-lactamase Toho-1 E166A/R274N/R276N triple mutant

PDB-8akj:
Acyl-enzyme complex of cephalothin bound to deacylation mutant KPC-2 (E166Q)

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