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Harnessing RIBOnucleic acid - Small molecules Structures

Compound A1LVZ

Identifiers

  • Canonical SMILES: 
    Cc1ncnc2n(cc(I)c12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@@H]3F
  • InChi: 
    InChI=1S/C12H16FIN3O12P3/c1-5-8-6(14)2-17(11(8)16-4-15-5)12-9(13)10(18)7(27-12)3-26-31(22,23)29-32(24,25)28-30(19,20)21/h2,4,7,9-10,12,18H,3H2,1H3,(H,22,23)(H,24,25)(H2,19,20,21)/t7-,9+,10-,12-/m1/s1
  • InChiKey: 
    SDPCZQPAUGWGIT-DLYFRVTGSA-N
  • SMARTS: 
    [#6]-[#6]1:[#7]:[#6]:[#7]:[#6]2:[#7](:[#6]:[#6](-[#53]):[#6]:1:2)-[#6@@H]1-[#8]-[#6@H](-[#6]-[#8]-[#15](-[#8])(=[#8])-[#8]-[#15](-[#8])(=[#8])-[#8]-[#15](-[#8])(-[#8])=[#8])-[#6@@H](-[#8])-[#6@@H]-1-[#9]

Chemistry rules

Lipinski's RO5 Veber Pfizer's 3/75

External links

PubChem Logo 172432016 PDB Logo A1LVZ

RNA-SM complexes

PDB code Deposition date Reference publication
8xko Dec. 23, 2023 Jia Xiaoying, Jing Xuping, Li Ming, Gao Minli, Zhong Yao, Li Entao, Liu Yang, Li Rui, Yao Guoqiang, Liu Qiaojie, Zhou Minmin, Hou Yuxia, An Linfeng, Hong Yibao, Li Shanshan, Zhang Jiancun, Wang Wei, Zhang Kaiming, Gong Peng, Chiu Sandra. 2024. An adenosine analog shows high antiviral potency against coronavirus and arenavirus mainly through an unusual base pairing mode Nature Communications
8xpo Jan. 4, 2024 Jia Xiaoying, Jing Xuping, Li Ming, Gao Minli, Zhong Yao, Li Entao, Liu Yang, Li Rui, Yao Guoqiang, Liu Qiaojie, Zhou Minmin, Hou Yuxia, An Linfeng, Hong Yibao, Li Shanshan, Zhang Jiancun, Wang Wei, Zhang Kaiming, Gong Peng, Chiu Sandra. 2024. An adenosine analog shows high antiviral potency against coronavirus and arenavirus mainly through an unusual base pairing mode Nature Communications

Physicochemical filters

Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 632.90 g/mol
HBA 10
HBD 5
HBA + HBD
AlogP 1.28
TPSA 219.99
RB 8

Radar chart