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- ChemComp-2TV: (2R,5Z)-5-[(acetyloxy)methylidene]-2-[(1R)-1-(formylamino)-2-oxoe... -

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Basic information

EntryDatabase: PDB chemical components / ID: 2TV
NameName: (2R,5Z)-5-[(acetyloxy)methylidene]-2-[(1R)-1-(formylamino)-2-oxoethyl]-5,6-dihydro-2H-1,3-thiazine-4-carboxylic acid
Synonyms: N-formyl 7-aminocephalosporanic acid, bound form

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Chemical information

Composition
Formula: C11H12N2O6S / Number of atoms: 32 / Formula weight: 300.288 / Formal charge: 0
Others

4olg

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 2TV / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4OLG
History
Create componentJan 30, 2014
Modify value orderFeb 14, 2014
Initial releaseMay 28, 2014
Modify synonymsJun 5, 2020
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(NC=O)C1N=C(\C(=C\OC(=O)C)CS1)C(=O)O
CACTVS 3.370CC(=O)OC=C1CS[CH](N=C1C(O)=O)[CH](NC=O)C=O
OpenEye OEToolkits 1.7.6CC(=O)OC=C1CSC(N=C1C(=O)O)C(C=O)NC=O

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SMILES CANONICAL

CACTVS 3.370CC(=O)O\C=C1/CS[C@@H](N=C1C(O)=O)[C@H](NC=O)C=O
OpenEye OEToolkits 1.7.6CC(=O)O/C=C/1\CSC(N=C1C(=O)O)C(C=O)NC=O

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InChI

InChI 1.03InChI=1S/C11H12N2O6S/c1-6(16)19-3-7-4-20-10(8(2-14)12-5-15)13-9(7)11(17)18/h2-3,5,8,10H,4H2,1H3,(H,12,15)(H,17,18)/b7-3+/t8-,10-/m1/s1

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InChIKey

InChI 1.03FUAVSDQKXSFRBB-WPGHDDCOSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2R,5Z)-5-[(acetyloxy)methylidene]-2-[(1R)-1-(formylamino)-2-oxoethyl]-5,6-dihydro-2H-1,3-thiazine-4-carboxylic acid
OpenEye OEToolkits 1.7.6(5Z)-5-(acetyloxymethylidene)-2-(1-formamido-2-oxidanylidene-ethyl)-2H-1,3-thiazine-4-carboxylic acid

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PDB entries

Showing all 1 items

PDB-4olg:
Crystal structure of AmpC beta-lactamase in complex with covalently bound N-formyl 7-aminocephalosporanic acid

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