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- ChemComp-CEW: (2R)-2-[(1R)-1-({[(2R)-2-amino-2,3-dihydro-1,3-thiazol-4-yl](meth... -

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Basic information

EntryDatabase: PDB chemical components / ID: CEW
NameName: (2R)-2-[(1R)-1-({[(2R)-2-amino-2,3-dihydro-1,3-thiazol-4-yl](methoxyimino)acetyl}amino)-2-oxoethyl]-5-methyl-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid

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Chemical information

Composition
Formula: C14H19N5O5S2 / Number of atoms: 45 / Formula weight: 401.461 / Formal charge: 0
Others

3hum

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: CEW / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3HUM
History
Create componentJun 17, 2009
Modify descriptorJun 4, 2011
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)\C(=N\OC)C1=CSC(N)N1)C2SCC(=C(N2)C(=O)O)C
CACTVS 3.341CON=C(C(=O)N[CH](C=O)[CH]1NC(=C(C)CS1)C(O)=O)C2=CS[CH](N)N2
OpenEye OEToolkits 1.5.0CC1=C(NC(SC1)C(C=O)NC(=O)C(=NOC)C2=CSC(N2)N)C(=O)O

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SMILES CANONICAL

CACTVS 3.341CO/N=C(/C(=O)N[C@H](C=O)[C@@H]1NC(=C(C)CS1)C(O)=O)C2=CS[C@H](N)N2
OpenEye OEToolkits 1.5.0CC1=C(N[C@H](SC1)[C@@H](C=O)NC(=O)C(=NOC)C2=CSC(N2)N)C(=O)O

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InChI

InChI 1.03InChI=1S/C14H19N5O5S2/c1-6-4-25-12(18-9(6)13(22)23)7(3-20)16-11(21)10(19-24-2)8-5-26-14(15)17-8/h3,5,7,12,14,17-18H,4,15H2,1-2H3,(H,16,21)(H,22,23)/b19-10+/t7-,12-,14?/m1/s1

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InChIKey

InChI 1.03FAPGDVXEBFTUCY-VMCWCDDNSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(2R)-2-[(1R)-1-{[(2E)-2-[(2R)-2-amino-2,3-dihydro-1,3-thiazol-4-yl]-2-(methoxyimino)acetyl]amino}-2-oxoethyl]-5-methyl-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid
OpenEye OEToolkits 1.5.0(2R)-2-[(1R)-1-[[2-(2-amino-2,3-dihydro-1,3-thiazol-4-yl)-2-methoxyimino-ethanoyl]amino]-2-oxo-ethyl]-5-methyl-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid

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PDB entries

Showing all 1 items

PDB-3hum:
Crystal structure of Penicillin binding protein 4 from Staphylococcus aureus COL in complex with Cefotaxime

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