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- ChemComp-BWJ: {[(3,5-dichlorophenyl)amino]methylene}bis(phosphonic acid) -

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Basic information

EntryDatabase: PDB chemical components / ID: BWJ
NameName: {[(3,5-dichlorophenyl)amino]methylene}bis(phosphonic acid)

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Chemical information

Composition
Formula: C7H9Cl2NO6P2 / Number of atoms: 27 / Formula weight: 336.003 / Formal charge: 0
Others

6au0

Type: non-polymer / PDB classification: HETAIN / Three letter code: BWJ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6AU0
History
Create componentAug 30, 2017
Initial releaseJan 16, 2019
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / CompTox / Nikkaji / PubChem / 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 12.01c1c(Cl)cc(NC(P(O)(O)=O)P(O)(=O)O)cc1Cl
CACTVS 3.385O[P](O)(=O)C(Nc1cc(Cl)cc(Cl)c1)[P](O)(O)=O
OpenEye OEToolkits 2.0.6c1c(cc(cc1Cl)Cl)NC(P(=O)(O)O)P(=O)(O)O

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SMILES CANONICAL

CACTVS 3.385O[P](O)(=O)C(Nc1cc(Cl)cc(Cl)c1)[P](O)(O)=O
OpenEye OEToolkits 2.0.6c1c(cc(cc1Cl)Cl)NC(P(=O)(O)O)P(=O)(O)O

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InChI

InChI 1.03InChI=1S/C7H9Cl2NO6P2/c8-4-1-5(9)3-6(2-4)10-7(17(11,12)13)18(14,15)16/h1-3,7,10H,(H2,11,12,13)(H2,14,15,16)

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InChIKey

InChI 1.03ALPQLQJFTUXTFT-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01{[(3,5-dichlorophenyl)amino]methylene}bis(phosphonic acid)
OpenEye OEToolkits 2.0.6[[[3,5-bis(chloranyl)phenyl]amino]-phosphono-methyl]phosphonic acid

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PDB entries

Showing all 1 items

PDB-6au0:
Crystal structure of PPK2 (Class III) in complex with bisphosphonate inhibitor (2-((3,5-dichlorophenyl)amino)ethane-1,1-diyl)diphosphonic acid

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