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- ChemComp-CL8: CHLORAMPHENICOL SUCCINATE -

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Basic information

EntryDatabase: PDB chemical components / ID: CL8
NameName: chloramphenicol succinate
Commentantibiotic*YM

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Chemical information

Composition
Formula: C15H16Cl2N2O8 / Number of atoms: 43 / Formula weight: 423.202 / Formal charge: 0
Others

2jkn

Type: non-polymer / Three letter code: CL8 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2JKN
History
Create componentAug 28, 2008
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / ChEBI / ChEMBL / CompTox / DrugBank / KEGG_Ligand / PubChem / PubChem_TPharma / SureChEMBL / 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 10.04ClC(Cl)C(=O)NC(C(O)c1ccc([N+]([O-])=O)cc1)COC(=O)CCC(=O)O
CACTVS 3.341O[CH]([CH](COC(=O)CCC(O)=O)NC(=O)C(Cl)Cl)c1ccc(cc1)[N+]([O-])=O
OpenEye OEToolkits 1.5.0c1cc(ccc1C(C(COC(=O)CCC(=O)O)NC(=O)C(Cl)Cl)O)[N+](=O)[O-]

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SMILES CANONICAL

CACTVS 3.341O[C@@H]([C@@H](COC(=O)CCC(O)=O)NC(=O)C(Cl)Cl)c1ccc(cc1)[N+]([O-])=O
OpenEye OEToolkits 1.5.0c1cc(ccc1[C@H]([C@@H](COC(=O)CCC(=O)O)NC(=O)C(Cl)Cl)O)[N+](=O)[O-]

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InChI

InChI 1.03InChI=1S/C15H16Cl2N2O8/c16-14(17)15(24)18-10(7-27-12(22)6-5-11(20)21)13(23)8-1-3-9(4-2-8)19(25)26/h1-4,10,13-14,23H,5-7H2,(H,18,24)(H,20,21)/t10-,13-/m1/s1

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InChIKey

InChI 1.03LIRCDOVJWUGTMW-ZWNOBZJWSA-N

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SYSTEMATIC NAME

ACDLabs 10.044-{[(2R,3R)-2-[(dichloroacetyl)amino]-3-hydroxy-3-(4-nitrophenyl)propyl]oxy}-4-oxobutanoic acid
OpenEye OEToolkits 1.5.04-[(2R,3R)-2-(2,2-dichloroethanoylamino)-3-hydroxy-3-(4-nitrophenyl)propoxy]-4-oxo-butanoic acid

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PDB entries

Showing all 2 items

PDB-2jkn:
DraE Adhesin in complex with Chloramphenicol Succinate (trigonal form)

PDB-2w5p:
DraE Adhesin in complex with Chloramphenicol Succinate (monoclinic form)

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