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- ChemComp-FM5: 3-(N-HYDROXYACETAMIDO)-1-(3,4-DICHLOROPHENYL)PROPYLPHOSPHONIC ACID -

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: FM5
NameName: 3-(N-hydroxyacetamido)-1-(3,4-dichlorophenyl)propylphosphonic acid

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Chemical information

Composition
Formula: C11H14Cl2NO5P / Number of atoms: 34 / Formula weight: 342.112 / Formal charge: 0
Others

2y1g

Type: non-polymer / PDB classification: HETAIN / Three letter code: FM5 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2Y1G
History
Create componentDec 8, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
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

CACTVS 3.352CC(=O)N(O)CC[CH](c1ccc(Cl)c(Cl)c1)[P](O)(O)=O
OpenEye OEToolkits 1.6.1CC(=O)N(CCC(c1ccc(c(c1)Cl)Cl)P(=O)(O)O)O

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SMILES CANONICAL

CACTVS 3.352CC(=O)N(O)CC[C@@H](c1ccc(Cl)c(Cl)c1)[P](O)(O)=O
OpenEye OEToolkits 1.6.1CC(=O)N(CC[C@@H](c1ccc(c(c1)Cl)Cl)P(=O)(O)O)O

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InChI

InChI 1.03InChI=1S/C11H14Cl2NO5P/c1-7(15)14(16)5-4-11(20(17,18)19)8-2-3-9(12)10(13)6-8/h2-3,6,11,16H,4-5H2,1H3,(H2,17,18,19)/t11-/m0/s1

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InChIKey

InChI 1.03ABGCTQYLJZGMBM-NSHDSACASA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.6.1[(1S)-1-(3,4-dichlorophenyl)-3-(ethanoyl-hydroxy-amino)propyl]phosphonic acid

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PDB entries

Showing all 2 items

PDB-2y1g:
X-ray structure of 1-deoxy-D-xylulose 5-phosphate reductoisomerase, DXR, Rv2870c, from Mycobacterium tuberculosis, in complex with a 3,4- dichlorophenyl-substituted FR900098 analogue and manganese.

PDB-3ras:
Crystal structure of 1-deoxy-D-xylulose 5-phosphate reductoisomerase (DXR) complexed with a lipophilic phosphonate inhibitor

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