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Harnessing RIBOnucleic acid - Small molecules Structures

Compound WZW

Identifiers

  • Canonical SMILES: 
    NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P](O)(=O)n4cc[n](c4N)[P](O)(=O)OC[C@H]5O[C@H]([C@H](O)[C@@H]5O)n6cnc7c(N)ncnc67)[C@@H](O)[C@H]3O
    SMILES not interpretable. The PDB SMILES could not be interpreted by RDKit; chemical descriptors were computed from the InChI instead.
  • InChi: 
    InChI=1S/C23H30N13O13P2/c24-16-10-17(28-5-27-16)33(6-29-10)20-14(39)12(37)8(48-20)3-46-50(42,43)35-1-2-36(23(35)26)51(44,45)47-4-9-13(38)15(40)21(49-9)34-7-30-11-18(34)31-22(25)32-19(11)41/h1-2,5-9,12-15,20-21,37-40H,3-4,26H2,(H,42,43)(H,44,45)(H2,24,27,28)(H3,25,31,32,41)/t8-,9-,12-,13-,14-,15-,20-,21-/m1/s1
  • InChiKey: 
    UTMQQHPBLGAUQK-NAGRZYTCSA-N
  • SMARTS: 
    [#6]1=[#6]-[#7](-[#6](-[#7])-[#7]-1-[#15](-[#8])(=[#8])-[#8]-[#6]-[#6@@H]1-[#6@H](-[#6@H](-[#6@H](-[#7]2:[#6]:[#7]:[#6]3:[#6](-[#7]):[#7]:[#6]:[#7]:[#6]:3:2)-[#8]-1)-[#8])-[#8])-[#15](-[#8])(=[#8])-[#8]-[#6]-[#6@@H]1-[#6@H](-[#6@H](-[#6@H](-[#7]2:[#6]:[#7]:[#6]3:[#6]:2:[#7]:[#6](=[#7]):[#7]:[#6]:3-[#8])-[#8]-1)-[#8])-[#8]

Chemistry rules InChI-derived. The PDB SMILES could not be interpreted by RDKit, the chemical descriptors on this page were computed from the compound's InChI instead.

Lipinski's RO5 Veber Pfizer's 3/75

External links

PDB Logo WZW

RNA-SM complexes

PDB code Deposition date Reference publication
8sy1 May 24, 2023 Dantsu Yuliya, Zhang Ying, Zhang Wen. 2023. Insight into the structures of unusual base pairs in RNA complexes containing a primer/template/adenosine ligand RSC Chemical Biology
8sy1 May 24, 2023 Dantsu Yuliya, Zhang Ying, Zhang Wen. 2023. Insight into the structures of unusual base pairs in RNA complexes containing a primer/template/adenosine ligand RSC Chemical Biology
8sy1 May 24, 2023 Dantsu Yuliya, Zhang Ying, Zhang Wen. 2023. Insight into the structures of unusual base pairs in RNA complexes containing a primer/template/adenosine ligand RSC Chemical Biology
8sy1 May 24, 2023 Dantsu Yuliya, Zhang Ying, Zhang Wen. 2023. Insight into the structures of unusual base pairs in RNA complexes containing a primer/template/adenosine ligand RSC Chemical Biology

Physicochemical filters InChI-derived. The PDB SMILES could not be interpreted by RDKit, the chemical descriptors on this page were computed from the compound's InChI instead.

Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 758.16 g/mol
HBA 19
HBD 11
HBA + HBD
AlogP -3.67
TPSA 385.14
RB 10

Radar chart InChI-derived. The PDB SMILES could not be interpreted by RDKit, the chemical descriptors on this page were computed from the compound's InChI instead.