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- ChemComp-34F: (1S)-1-(3,4-DICHLOROPHENYL)-3-[FORMYL(HYDROXY)AMINO]PROPYL}PHOSPH... -

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Basic information

EntryDatabase: PDB chemical components / ID: 34F
NameName: (1S)-1-(3,4-dichlorophenyl)-3-[formyl(hydroxy)amino]propyl}phosphonic acid

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Chemical information

Composition
Formula: C10H12Cl2NO5P / Number of atoms: 31 / Formula weight: 328.086 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: 34F / Ideal coordinates details: Corina
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 3.352ON(CC[CH](c1ccc(Cl)c(Cl)c1)[P](O)(O)=O)C=O
OpenEye OEToolkits 1.6.1c1cc(c(cc1C(CCN(C=O)O)P(=O)(O)O)Cl)Cl

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SMILES CANONICAL

CACTVS 3.352ON(CC[C@@H](c1ccc(Cl)c(Cl)c1)[P](O)(O)=O)C=O
OpenEye OEToolkits 1.6.1c1cc(c(cc1[C@H](CCN(C=O)O)P(=O)(O)O)Cl)Cl

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InChI

InChI 1.03InChI=1S/C10H12Cl2NO5P/c11-8-2-1-7(5-9(8)12)10(19(16,17)18)3-4-13(15)6-14/h1-2,5-6,10,15H,3-4H2,(H2,16,17,18)/t10-/m0/s1

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InChIKey

InChI 1.03AJGPMMOCRYQLNY-JTQLQIEISA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 2 items

PDB-2y1d:
X-ray structure of 1-deoxy-D-xylulose 5-phosphate reductoisomerase, DXR, Rv2870c, from Mycobacterium tuberculosis, in complex with a 3,4- dichlorophenyl-substituted fosmidomycin analogue and manganese.

PDB-2y1f:
X-ray structure of 1-deoxy-D-xylulose 5-phosphate reductoisomerase, DXR, Rv2870c, from Mycobacterium tuberculosis, in complex with a 3,4- dichlorophenyl-substituted fosmidomycin analogue, manganese and NADPH.

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