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- ChemComp-RB6: (2R)-2-[(1R)-1-{[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(hydrox... -

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Basic information

EntryDatabase: PDB chemical components / ID: RB6
NameName: (2R)-2-[(1R)-1-{[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(hydroxyimino)acetyl]amino}-2-oxoethyl]-5-({2-oxo-1-[(3R)-pyr
Synonyms: BAL 9141, bound form; ceftobiprole, bound form

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Chemical information

Composition
Formula: C20H24N8O6S2 / Number of atoms: 60 / Formula weight: 536.585 / Formal charge: 0
Others

4dki

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: RB6 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4DKI
History
Create componentApr 20, 2012
Modify synonymsJul 26, 2012
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=1NC(SCC=1CC2=CCN(C2=O)C3CCNC3)C(C=O)NC(=O)C(=N\O)/c4nc(sn4)N
CACTVS 3.370Nc1snc(n1)C(=NO)C(=O)N[CH](C=O)[CH]2NC(=C(CS2)CC3=CCN([CH]4CCNC4)C3=O)C(O)=O
OpenEye OEToolkits 1.7.6C1CNCC1N2CC=C(C2=O)CC3=C(NC(SC3)C(C=O)NC(=O)C(=NO)c4nc(sn4)N)C(=O)O

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SMILES CANONICAL

CACTVS 3.370Nc1snc(n1)C(=N/O)/C(=O)N[C@H](C=O)[C@@H]2NC(=C(CS2)CC3=CCN([C@@H]4CCNC4)C3=O)C(O)=O
OpenEye OEToolkits 1.7.6C1CNC[C@@H]1N2CC=C(C2=O)CC3=C(N[C@H](SC3)[C@@H](C=O)NC(=O)/C(=N\O)/c4nc(sn4)N)C(=O)O

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InChI

InChI 1.03InChI=1S/C20H24N8O6S2/c21-20-25-15(27-36-20)14(26-34)16(30)23-12(7-29)17-24-13(19(32)33)10(8-35-17)5-9-2-4-28(18(9)31)11-1-3-22-6-11/h2,7,11-12,17,22,24,34H,1,3-6,8H2,(H,23,30)(H,32,33)(H2,21,25,27)/b26-14-/t11-,12-,17-/m1/s1

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InChIKey

InChI 1.03MYAXGJQBOYOEHQ-SWBIIUODSA-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-(hydroxyimino)acetyl]amino}-2-oxoethyl]-5-({2-oxo-1-[(3R)-pyrrolidin-3-yl]-2,5-dihydro-1H-pyrrol-3-yl}methyl)-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid
OpenEye OEToolkits 1.7.6(2R)-2-[(1R)-1-[[(2Z)-2-(5-azanyl-1,2,4-thiadiazol-3-yl)-2-hydroxyimino-ethanoyl]amino]-2-oxidanylidene-ethyl]-5-[[5-oxidanylidene-1-[(3R)-pyrrolidin-3-yl]-2H-pyrrol-4-yl]methyl]-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid

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PDB entries

Showing all 6 items

PDB-4dki:
Structural Insights into the Anti- Methicillin-Resistant Staphylococcus aureus (MRSA) Activity of Ceftobiprole

PDB-5tx9:
Crystal structure of S. aureus penicillin binding protein 4 (PBP4) mutant (E183A, F241R) in complex with ceftobiprole

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

PDB-6g88:
Crystal structure of Enterococcus Faecium D63r Penicillin-Binding protein 5 (PBP5fm)

PDB-6vje:
Crystal structure of Pseudomonas aeruginosa penicillin-binding protein 3 (PBP3) complexed with ceftobiprole

PDB-7rcy:
Crystal structure of C. difficile penicillin-binding protein 2 in complex with ceftobiprole

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