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ARU : Summary
Code
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ARU
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One-letter code
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X
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Molecule name
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5'-O-[(R)-{[(R)-[dibromo(phosphono)methyl](hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-N,N-diethyladenosine
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Synonyms
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ARL 67156
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Systematic names
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Formula
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C15 H24 Br2 N5 O12 P3
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Formal charge
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0
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Molecular weight
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719.107 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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CACTVS |
3.352 |
CCN(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 |
SMILES
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OpenEye OEToolkits |
1.7.0 |
CCN(CC)c1c2c(ncn1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(C(P(=O)(O)O)(Br)Br)O)O)O |
Canonical SMILES
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CACTVS |
3.352 |
CCN(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 |
Canonical SMILES
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OpenEye OEToolkits |
1.7.0 |
CCN(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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IUPAC InChI | InChI=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 |
IUPAC InChI key | ILXFKEOLRYLPJG-IDTAVKCVSA-N |
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wwPDB Information |
Atom count
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61 (37 without Hydrogen)
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Polymer type
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Bound ligand
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Type description
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NON-POLYMER
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Type code
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HETAIN
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Is modified
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No
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Standard parent
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Not Assigned
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Defined at
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2009-12-07
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Last modified at
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2020-06-17
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Status
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Released
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Obsoleted
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Not Assigned
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