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- ChemComp-AI8: Ceftaroline, bound form -

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Basic information

EntryDatabase: PDB chemical components / ID: AI8
NameName: Ceftaroline, bound form

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Chemical information

Composition
Formula: C22H23N8O5S4 / Number of atoms: 62 / Formula weight: 607.729 / Formal charge: 1
Others

3zfz

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: AI8 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3ZFZ
History
Create componentDec 13, 2012
Modify nameJan 10, 2013
Modify formulaJan 10, 2013
Modify chargeJan 10, 2013
Other modificationJan 10, 2013
Initial releaseOct 9, 2013
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 12.01[O-]C(=O)C=3NC(SCC=3Sc2nc(c1cc[n+](cc1)C)cs2)C(C=O)NC(=O)C(=N\OCC)/c4nc(sn4)N
CACTVS 3.370CCON=C(C(=O)N[CH](C=O)[CH]1NC(=C(CS1)Sc2scc(n2)c3cc[n+](C)cc3)C(O)=O)c4nsc(N)n4
OpenEye OEToolkits 1.7.6CCON=C(c1nc(sn1)N)C(=O)NC(C=O)C2NC(=C(CS2)Sc3nc(cs3)c4cc[n+](cc4)C)C(=O)O

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SMILES CANONICAL

CACTVS 3.370CCO\N=C(/C(=O)N[C@H](C=O)[C@@H]1NC(=C(CS1)Sc2scc(n2)c3cc[n+](C)cc3)C(O)=O)c4nsc(N)n4
OpenEye OEToolkits 1.7.6CCON=C(c1nc(sn1)N)C(=O)N[C@H](C=O)[C@@H]2NC(=C(CS2)Sc3nc(cs3)c4cc[n+](cc4)C)C(=O)O

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InChI

InChI 1.03InChI=1S/C22H22N8O5S4/c1-3-35-28-16(17-27-21(23)39-29-17)18(32)24-12(8-31)19-26-15(20(33)34)14(10-36-19)38-22-25-13(9-37-22)11-4-6-30(2)7-5-11/h4-9,12,19,26H,3,10H2,1-2H3,(H3-,23,24,27,29,32,33,34)/t12-,19-/m1/s1

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InChIKey

InChI 1.03QFDBBFVVRSTDES-CWTRNNRKSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2R)-2-[(1R)-1-{[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(ethoxyimino)acetyl]amino}-2-oxoethyl]-5-{[4-(1-methylpyridinium-4-yl)-1,3-thiazol-2-yl]sulfanyl}-3,6-dihydro-2H-1,3-thiazine-4-carboxylate
OpenEye OEToolkits 1.7.6(2R)-2-[(1R)-1-[[2-(5-azanyl-1,2,4-thiadiazol-3-yl)-2-ethoxyimino-ethanoyl]amino]-2-oxidanylidene-ethyl]-5-[[4-(1-methylpyridin-1-ium-4-yl)-1,3-thiazol-2-yl]sulfanyl]-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid

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PDB entries

Showing all 5 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

PDB-5tw4:
Crystal structure of S. aureus penicillin binding protein 4 (PBP4) mutant (E183A, F241R) in complex with ceftaroline

PDB-5tw8:
Crystal structure of wild-type S. aureus penicillin binding protein 4 (PBP4) in complex with ceftaroline

PDB-6mki:
Crystal structure of penicillin-binding protein 4 (PBP4) from Enterococcus faecalis in the ceftaroline-bound form

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