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- ChemComp-CB9: (2R,4S)-2-[(1R)-1-{[(2S)-2-carboxy-2-phenylacetyl]amino}-2-oxoeth... -

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Basic information

EntryDatabase: PDB chemical components / ID: CB9
NameName: (2R,4S)-2-[(1R)-1-{[(2S)-2-carboxy-2-phenylacetyl]amino}-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
Synonyms: Bound form of Carbenicillin

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Chemical information

Composition
Formula: C17H20N2O6S / Number of atoms: 46 / Formula weight: 380.416 / Formal charge: 0
Others

3ocl

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: CB9 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3OCL
History
Create componentOct 12, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsMay 9, 2012
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / PubChem / ZINC / 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(NC(C=O)C1SC(C(N1)C(=O)O)(C)C)C(c2ccccc2)C(=O)O
CACTVS 3.370CC1(C)S[CH](N[CH]1C(O)=O)[CH](NC(=O)[CH](C(O)=O)c2ccccc2)C=O
OpenEye OEToolkits 1.7.6CC1(C(NC(S1)C(C=O)NC(=O)C(c2ccccc2)C(=O)O)C(=O)O)C

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SMILES CANONICAL

CACTVS 3.370CC1(C)S[C@@H](N[C@H]1C(O)=O)[C@H](NC(=O)[C@@H](C(O)=O)c2ccccc2)C=O
OpenEye OEToolkits 1.7.6CC1([C@@H](N[C@H](S1)[C@@H](C=O)NC(=O)[C@H](c2ccccc2)C(=O)O)C(=O)O)C

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InChI

InChI 1.03InChI=1S/C17H20N2O6S/c1-17(2)12(16(24)25)19-14(26-17)10(8-20)18-13(21)11(15(22)23)9-6-4-3-5-7-9/h3-8,10-12,14,19H,1-2H3,(H,18,21)(H,22,23)(H,24,25)/t10-,11+,12+,14-/m1/s1

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InChIKey

InChI 1.03YABPSSAFCROUQF-OWTLIXCDSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2R,4S)-2-[(1R)-1-{[(2S)-2-carboxy-2-phenylacetyl]amino}-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
OpenEye OEToolkits 1.7.6(2R,4S)-5,5-dimethyl-2-[(1R)-2-oxidanylidene-1-[[(2S)-3-oxidanyl-3-oxidanylidene-2-phenyl-propanoyl]amino]ethyl]-1,3-thiazolidine-4-carboxylic acid

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PDB entries

Showing all 4 items

PDB-3n8r:
Crystal Structure of BlaC-E166A covalently bound with Carbenicillin

PDB-3ocl:
Crystal structure of penicillin-binding protein 3 from Pseudomonas aeruginosa in complex with carbenicillin

PDB-3zga:
Crystal Structure of Penicillin-Binding Protein 4 from Listeria monocytogenes in the Carbenicillin bound form

PDB-6syn:
Crystal structure of Y. pestis penicillin-binding protein 3

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