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- ChemComp-ARU: 5'-O-[(R)-{[(R)-[dibromo(phosphono)methyl](hydroxy)phosphoryl]oxy... -

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Basic information

EntryDatabase: PDB chemical components / ID: ARU
NameName: 5'-O-[(R)-{[(R)-[dibromo(phosphono)methyl](hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-N,N-diethyladenosine
Synonyms: ARL 67156

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Chemical information

Composition
Formula: C15H24Br2N5O12P3 / Number of atoms: 61 / Formula weight: 719.107 / Formal charge: 0
Others

3aaq

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: ARU / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3AAQ
History
Create componentDec 7, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / GtoPharmacology / Nikkaji / PubChem / PubChem_TPharma / 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

CACTVS 3.352CCN(CC)c1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)C(Br)(Br)[P](O)(O)=O)[CH](O)[CH]3O
OpenEye OEToolkits 1.7.0CCN(CC)c1c2c(ncn1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(C(P(=O)(O)O)(Br)Br)O)O)O

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SMILES CANONICAL

CACTVS 3.352CCN(CC)c1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)C(Br)(Br)[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.7.0CCN(CC)c1c2c(ncn1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@@](=O)(C(P(=O)(O)O)(Br)Br)O)O)O

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InChI

InChI 1.03InChI=1S/C15H24Br2N5O12P3/c1-3-21(4-2)12-9-13(19-6-18-12)22(7-20-9)14-11(24)10(23)8(33-14)5-32-37(30,31)34-36(28,29)15(16,17)35(25,26)27/h6-8,10-11,14,23-24H,3-5H2,1-2H3,(H,28,29)(H,30,31)(H2,25,26,27)/t8-,10-,11-,14-/m1/s1

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InChIKey

InChI 1.03ILXFKEOLRYLPJG-IDTAVKCVSA-N

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PDB entries

Showing all 1 items

PDB-3aaq:
Crystal structure of Lp1NTPDase from Legionella pneumophila in complex with the inhibitor ARL 67156

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