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- ChemComp-CFU: (2R)-2-[(1R)-1-(acetylamino)-2-oxoethyl]-5-methyl-3,6-dihydro-2H-... -

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Basic information

EntryDatabase: PDB chemical components / ID: CFU
NameName: (2R)-2-[(1R)-1-(acetylamino)-2-oxoethyl]-5-methyl-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid

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Chemical information

Composition
Formula: C10H14N2O4S / Number of atoms: 31 / Formula weight: 258.294 / Formal charge: 0
Others

4r3j

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: CFU / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4R3J
History
Create componentSep 5, 2014
Initial releaseSep 17, 2014
External linksUniChem / ChemSpider / PubChem / 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=CC(NC(=O)C)C1SCC(=C(C(=O)O)N1)C
CACTVS 3.385CC(=O)N[CH](C=O)[CH]1NC(=C(C)CS1)C(O)=O
OpenEye OEToolkits 1.7.6CC1=C(NC(SC1)C(C=O)NC(=O)C)C(=O)O

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SMILES CANONICAL

CACTVS 3.385CC(=O)N[C@H](C=O)[C@@H]1NC(=C(C)CS1)C(O)=O
OpenEye OEToolkits 1.7.6CC1=C(N[C@H](SC1)[C@@H](C=O)NC(=O)C)C(=O)O

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InChI

InChI 1.03InChI=1S/C10H14N2O4S/c1-5-4-17-9(12-8(5)10(15)16)7(3-13)11-6(2)14/h3,7,9,12H,4H2,1-2H3,(H,11,14)(H,15,16)/t7-,9-/m1/s1

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InChIKey

InChI 1.03POOBXVPMJBGTRO-VXNVDRBHSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2R)-2-[(1R)-1-(acetylamino)-2-oxoethyl]-5-methyl-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid
OpenEye OEToolkits 1.7.6(2R)-2-[(1R)-1-acetamido-2-oxidanylidene-ethyl]-5-methyl-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid

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PDB entries

Showing all 1 items

PDB-4r3j:
Structure of a putative peptidoglycan glycosyltransferase from Atopobium parvulum in complex with cefapirin

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