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- ChemComp-FM6: [(1S)-1-(3,4-dichlorophenyl)-3-[oxidanyl(phenylcarbonyl)amino]pro... -

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Basic information

EntryDatabase: PDB chemical components / ID: FM6
NameName: [(1S)-1-(3,4-dichlorophenyl)-3-[oxidanyl(phenylcarbonyl)amino]propyl]phosphonic acid
Synonyms: [3-[benzoyl(hydroxy)amino]-1-(3,4-dichlorophenyl)propyl]phosphonic acid

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Chemical information

Composition
Formula: C16H16Cl2NO5P / Number of atoms: 41 / Formula weight: 404.182 / Formal charge: 0
Others

3zhx

Type: non-polymer / PDB classification: HETAIN / Three letter code: FM6 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3ZHX
History
Create componentDec 30, 2012
Initial releaseOct 9, 2013
Modify descriptorSep 5, 2014
Modify synonymsMar 13, 2021
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 12.01Clc1ccc(cc1Cl)C(CCN(O)C(=O)c2ccccc2)P(=O)(O)O
CACTVS 3.385ON(CC[CH](c1ccc(Cl)c(Cl)c1)[P](O)(O)=O)C(=O)c2ccccc2
OpenEye OEToolkits 1.9.2c1ccc(cc1)C(=O)N(CCC(c2ccc(c(c2)Cl)Cl)P(=O)(O)O)O

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SMILES CANONICAL

CACTVS 3.385ON(CC[C@@H](c1ccc(Cl)c(Cl)c1)[P](O)(O)=O)C(=O)c2ccccc2
OpenEye OEToolkits 1.9.2c1ccc(cc1)C(=O)N(CC[C@@H](c2ccc(c(c2)Cl)Cl)P(=O)(O)O)O

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InChI

InChI 1.03InChI=1S/C16H16Cl2NO5P/c17-13-7-6-12(10-14(13)18)15(25(22,23)24)8-9-19(21)16(20)11-4-2-1-3-5-11/h1-7,10,15,21H,8-9H2,(H2,22,23,24)/t15-/m0/s1

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InChIKey

InChI 1.03ZQCVCGYWPNFEAH-HNNXBMFYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01[(1S)-3-[benzoyl(hydroxy)amino]-1-(3,4-dichlorophenyl)propyl]phosphonic acid
OpenEye OEToolkits 1.9.2[(1S)-1-(3,4-dichlorophenyl)-3-[oxidanyl(phenylcarbonyl)amino]propyl]phosphonic acid

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PDB entries

Showing all 2 items

PDB-3zhx:
Structure of Mycobacterium tuberculosis DXR in complex with a fosmidomycin analogue

PDB-3zhy:
Structure of Mycobacterium tuberculosis DXR in complex with a di- substituted fosmidomycin analogue

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