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- ChemComp-CE3: (6R,7R)-3-(acetyloxymethyl)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)... -

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Basic information

EntryDatabase: PDB chemical components / ID: CE3
NameName: (6R,7R)-3-(acetyloxymethyl)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyimino-ethanoyl]amino]-8-oxo-5-thia-1-azabicy
Synonyms: CEFOTAXIME

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Chemical information

Composition
Formula: C16H17N5O7S2 / Number of atoms: 47 / Formula weight: 455.465 / Formal charge: 0
Others

2f50

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: CE3 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2F50
History
Create componentDec 7, 2005
Modify descriptorJun 4, 2011
Modify nameMay 29, 2013
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=C(O)C=2N3C(=O)C(NC(=O)C(=N\OC)/c1nc(sc1)N)C3SCC=2COC(=O)C
CACTVS 3.370CON=C(C(=O)N[CH]1[CH]2SCC(=C(N2C1=O)C(O)=O)COC(C)=O)c3csc(N)n3
OpenEye OEToolkits 1.7.6CC(=O)OCC1=C(N2C(C(C2=O)NC(=O)C(=NOC)c3csc(n3)N)SC1)C(=O)O

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SMILES CANONICAL

CACTVS 3.370CO\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(O)=O)COC(C)=O)c3csc(N)n3
OpenEye OEToolkits 1.7.6CC(=O)OCC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)/C(=N\OC)/c3csc(n3)N)SC1)C(=O)O

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InChI

InChI 1.03InChI=1S/C16H17N5O7S2/c1-6(22)28-3-7-4-29-14-10(13(24)21(14)11(7)15(25)26)19-12(23)9(20-27-2)8-5-30-16(17)18-8/h5,10,14H,3-4H2,1-2H3,(H2,17,18)(H,19,23)(H,25,26)/b20-9-/t10-,14-/m1/s1

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InChIKey

InChI 1.03GPRBEKHLDVQUJE-QSWIMTSFSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(6R,7R)-3-[(acetyloxy)methyl]-7-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
OpenEye OEToolkits 1.7.6(6R,7R)-3-(acetyloxymethyl)-7-[[(2Z)-2-(2-azanyl-1,3-thiazol-4-yl)-2-methoxyimino-ethanoyl]amino]-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

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PDB entries

Showing all 7 items

3hlw

4kot

4pm5

4pm7

4pm9

5nzy

6c79

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