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Harnessing RIBOnucleic acid - Small molecules Structures

Compound 86P

Identifiers

  • Canonical SMILES: 
    NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6C(=O)NC(=Nc56)N)[C@@H](O)[C@H]3O
  • InChi: 
    InChI=1S/C20H28N10O21P4/c21-19-25-13-7(15(35)27-19)23-3-29(13)17-11(33)9(31)5(47-17)1-45-52(37,38)49-54(41,42)51-55(43,44)50-53(39,40)46-2-6-10(32)12(34)18(48-6)30-4-24-8-14(30)26-20(22)28-16(8)36/h3-6,9-12,17-18,31-34H,1-2H2,(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H3,21,25,27,35)(H3,22,26,28,36)/t5-,6-,9-,10-,11-,12-,17-,18-/m1/s1
  • InChiKey: 
    OLGWXCQXRSSQPO-MHARETSRSA-N
  • SMARTS: 
    [#7]-[#6]1:[#7]:[#6]2:[#7](:[#6]:[#7]:[#6]:2:[#6](=[#8]):[#7]:1)-[#6@@H]1-[#8]-[#6@H](-[#6]-[#8]-[#15](-[#8])(=[#8])-[#8]-[#15](-[#8])(=[#8])-[#8]-[#15](-[#8])(=[#8])-[#8]-[#15](-[#8])(=[#8])-[#8]-[#6]-[#6@H]2-[#8]-[#6@H](-[#6@H](-[#8])-[#6@@H]-2-[#8])-[#7]2:[#6]:[#7]:[#6]3:[#6](=[#8]):[#7]:[#6](:[#7]:[#6]:2:3)-[#7])-[#6@@H](-[#8])-[#6@H]-1-[#8]

Chemistry rules

Lipinski's RO5 Veber Pfizer's 3/75

External links

PubChem Logo 135398585 ChEMBL Logo CHEMBL448348 PDB Logo 86P

RNA-SM complexes

PDB code Deposition date Reference publication
5ueg Jan. 2, 2017 Zhang Wen, Tam Chun Pong, Walton Travis, Fahrenbach Albert C., Birrane Gabriel, Szostak Jack W.. 2017. Insight into the mechanism of nonenzymatic RNA primer extension from the structure of an RNA-GpppG complex Proceedings of the National Academy of Sciences
5ueg Jan. 2, 2017 Zhang Wen, Tam Chun Pong, Walton Travis, Fahrenbach Albert C., Birrane Gabriel, Szostak Jack W.. 2017. Insight into the mechanism of nonenzymatic RNA primer extension from the structure of an RNA-GpppG complex Proceedings of the National Academy of Sciences
5ueg Jan. 2, 2017 Zhang Wen, Tam Chun Pong, Walton Travis, Fahrenbach Albert C., Birrane Gabriel, Szostak Jack W.. 2017. Insight into the mechanism of nonenzymatic RNA primer extension from the structure of an RNA-GpppG complex Proceedings of the National Academy of Sciences
5ueg Jan. 2, 2017 Zhang Wen, Tam Chun Pong, Walton Travis, Fahrenbach Albert C., Birrane Gabriel, Szostak Jack W.. 2017. Insight into the mechanism of nonenzymatic RNA primer extension from the structure of an RNA-GpppG complex Proceedings of the National Academy of Sciences

Physicochemical filters

Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 868.04 g/mol
HBA 23
HBD 12
HBA + HBD
AlogP -3.86
TPSA 473.91
RB 14

Radar chart