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- ChemComp-830: dipotassium (2-oxo-2-{[3-(3-phenoxyphenyl)propyl]amino}ethyl)phos... -

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Basic information

EntryDatabase: PDB chemical components / ID: 830
NameName: dipotassium (2-oxo-2-{[3-(3-phenoxyphenyl)propyl]amino}ethyl)phosphonate

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Chemical information

Composition
Formula: C17H18K2NO5P / Number of atoms: 44 / Formula weight: 425.499 / Formal charge: 0
Others

2zy1

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 830 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2ZY1
History
Create componentJan 15, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / ChEMBL / PubChem / PubChem_TPharma / 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 10.04[K]OP(=O)(O[K])CC(=O)NCCCc2cc(Oc1ccccc1)ccc2
CACTVS 3.341[K]O[P](=O)(CC(=O)NCCCc1cccc(Oc2ccccc2)c1)O[K]
OpenEye OEToolkits 1.5.0c1ccc(cc1)Oc2cccc(c2)CCCNC(=O)CP(=O)(O[K])O[K]

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SMILES CANONICAL

CACTVS 3.341[K]O[P](=O)(CC(=O)NCCCc1cccc(Oc2ccccc2)c1)O[K]
OpenEye OEToolkits 1.5.0c1ccc(cc1)Oc2cccc(c2)CCCNC(=O)CP(=O)(O[K])O[K]

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InChI

InChI 1.03InChI=1S/C17H20NO5P.2K/c19-17(13-24(20,21)22)18-11-5-7-14-6-4-10-16(12-14)23-15-8-2-1-3-9-15;;/h1-4,6,8-10,12H,5,7,11,13H2,(H,18,19)(H2,20,21,22);;/q;2*+1/p-2

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InChIKey

InChI 1.03VIIVNJCQPLUIGT-UHFFFAOYSA-L

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SYSTEMATIC NAME

ACDLabs 10.04dipotassium (2-oxo-2-{[3-(3-phenoxyphenyl)propyl]amino}ethyl)phosphonate

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PDB entries

Showing all 1 items

PDB-2zy1:
Crystal structure of the C(30) carotenoid dehydrosqualene synthase from Staphylococcus aureus complexed with bisphosphonate BPH-830

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