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Harnessing RIBOnucleic acid - Small molecules Structures

Compound Y7K

Identifiers

  • Canonical SMILES: 
    CN[C@@H]1[C@H](O)[C@H](NC)[C@H]2O[C@]3(O)[C@@H](O[C@H](C)C[C@@]3(O)CNCCC4CCOCC4)O[C@@H]2[C@H]1O
  • IUPAC name: 
    (2R,4R,4aS,5aR,6S,7S,8R,9S,9aR,10aS)-2-methyl-6,8-bis(methylamino)-4-({[2-(oxan-4-yl)ethyl]amino}methyl)octahydro-2H-pyrano[2,3-b][1,4]benzodioxine-4,4a,7,9(10aH)-tetrol
  • InChi: 
    InChI=1S/C22H41N3O8/c1-12-10-21(28,11-25-7-4-13-5-8-30-9-6-13)22(29)20(31-12)32-19-17(27)14(23-2)16(26)15(24-3)18(19)33-22/h12-20,23-29H,4-11H2,1-3H3/t12-,14-,15+,16+,17+,18-,19-,20+,21-,22-/m1/s1
  • InChiKey: 
    LKCDGONKFJKONL-WUYRLSBSSA-N
  • SMARTS: 
    [#6]-[#7]-[#6@@H]1-[#6@H](-[#8])-[#6@H](-[#7]-[#6])-[#6@H]2-[#8]-[#6@]3(-[#8])-[#6@@H](-[#8]-[#6@H](-[#6])-[#6]-[#6@@]-3(-[#8])-[#6]-[#7]-[#6]-[#6]-[#6]3-[#6]-[#6]-[#8]-[#6]-[#6]-3)-[#8]-[#6@@H]-2-[#6@H]-1-[#8]

Chemistry rules

Lipinski's RO5 Veber Pfizer's 3/75

External links

PubChem Logo 117986559 PDB Logo Y7K

RNA-SM complexes

PDB code Deposition date Reference publication
8uvs Nov. 3, 2023 Phelps Gregory A., Cheramie Martin N., Fernando Dinesh M., Selchow Petra, Meyer Christopher J., Waidyarachchi Samanthi L., Dharuman Suresh, Liu Jiuyu, Meuli Michael, Molin Michael Dal, Killam Benjamin Y., Murphy Patricia A., Reeve Stephanie M., Wilt Laura A., Anderson Shelby M., Yang Lei, Lee Robin B., Temrikar Zaid H., Lukka Pradeep B., Meibohm Bernd, Polikanov Yury S., Hobbie Sven N., Böttger Erik C., Sander Peter, Lee Richard E.. 2024. Development of 2nd generation aminomethyl spectinomycins that overcome native efflux in Mycobacterium abscessus Proceedings of the National Academy of Sciences
8uvs Nov. 3, 2023 Phelps Gregory A., Cheramie Martin N., Fernando Dinesh M., Selchow Petra, Meyer Christopher J., Waidyarachchi Samanthi L., Dharuman Suresh, Liu Jiuyu, Meuli Michael, Molin Michael Dal, Killam Benjamin Y., Murphy Patricia A., Reeve Stephanie M., Wilt Laura A., Anderson Shelby M., Yang Lei, Lee Robin B., Temrikar Zaid H., Lukka Pradeep B., Meibohm Bernd, Polikanov Yury S., Hobbie Sven N., Böttger Erik C., Sander Peter, Lee Richard E.. 2024. Development of 2nd generation aminomethyl spectinomycins that overcome native efflux in Mycobacterium abscessus Proceedings of the National Academy of Sciences

Physicochemical filters

Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 475.29 g/mol
HBA 11
HBD 7
HBA + HBD
AlogP -2.36
TPSA 153.93
RB 7

Radar chart