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- ChemComp-1W8: Ceftaroline -

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Basic information

EntryDatabase: PDB chemical components / ID: 1W8
NameName: Ceftaroline

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Chemical information

Composition
Formula: C22H21N8O5S4 / Number of atoms: 60 / Formula weight: 605.713 / Formal charge: 1
Others

3zfz

Type: non-polymer / PDB classification: HETAIN / Three letter code: 1W8 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3ZFZ
History
Create componentDec 13, 2012
Other modificationFeb 6, 2013
Initial releaseOct 9, 2013
Modify descriptorSep 5, 2014
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=4N5C(=O)C(NC(=O)C(=N\OCC)/c1nc(sn1)N)C5SCC=4Sc3nc(c2cc[n+](cc2)C)cs3
CACTVS 3.385CCON=C(C(=O)N[CH]1[CH]2SCC(=C(N2C1=O)C(O)=O)Sc3scc(n3)c4cc[n+](C)cc4)c5nsc(N)n5
OpenEye OEToolkits 1.9.2CCON=C(c1nc(sn1)N)C(=O)NC2C3N(C2=O)C(=C(CS3)Sc4nc(cs4)c5cc[n+](cc5)C)C(=O)O

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SMILES CANONICAL

CACTVS 3.385CCO\N=C(C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(O)=O)Sc3scc(n3)c4cc[n+](C)cc4)\c5nsc(N)n5
OpenEye OEToolkits 1.9.2CCO/N=C(/c1nc(sn1)N)\C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)Sc4nc(cs4)c5cc[n+](cc5)C)C(=O)O

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InChI

InChI 1.03InChI=1S/C22H20N8O5S4/c1-3-35-27-13(16-26-21(23)39-28-16)17(31)25-14-18(32)30-15(20(33)34)12(9-36-19(14)30)38-22-24-11(8-37-22)10-4-6-29(2)7-5-10/h4-8,14,19H,3,9H2,1-2H3,(H3-,23,25,26,28,31,33,34)/p+1/b27-13-/t14-,19-/m1/s1

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InChIKey

InChI 1.03RGFBRLNVZCCMSV-BIRGHMBHSA-O

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SYSTEMATIC NAME

ACDLabs 12.014-(2-{[(6R,7R)-7-{[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(ethoxyimino)acetyl]amino}-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]sulfanyl}-1,3-thiazol-4-yl)-1-methylpyridinium
OpenEye OEToolkits 1.9.2(6R,7R)-7-[[(2Z)-2-(5-azanyl-1,2,4-thiadiazol-3-yl)-2-ethoxyimino-ethanoyl]amino]-3-[[4-(1-methylpyridin-1-ium-4-yl)-1,3-thiazol-2-yl]sulfanyl]-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

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PDB entries

Showing all 2 items

PDB-3zfz:
Crystal structure of ceftaroline acyl-PBP2a from MRSA with non- covalently bound ceftaroline and muramic acid at allosteric site obtained by soaking

PDB-3zg0:
Crystal structure of ceftaroline acyl-PBP2a from MRSA with non- covalently bound ceftaroline and muramic acid at allosteric site obtained by cocrystallization

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