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Harnessing RIBOnucleic acid - Small molecules Structures

Compound A1L3Y

Identifiers

  • Canonical SMILES: 
    NCCOCCOCCOCCNC(=O)CN1C=C2Oc3cccc(OCCN)c3NC2=NC1=O
  • InChi: 
    InChI=1S/C22H32N6O7/c23-4-7-31-10-12-33-13-11-32-9-6-25-19(29)15-28-14-18-21(27-22(28)30)26-20-16(34-8-5-24)2-1-3-17(20)35-18/h1-3,14H,4-13,15,23-24H2,(H,25,29)(H,26,27,30)
  • InChiKey: 
    IOPVLKFMUHLRKC-UHFFFAOYSA-N
  • SMARTS: 
    [#7]-[#6]-[#6]-[#8]-[#6]-[#6]-[#8]-[#6]-[#6]-[#8]-[#6]-[#6]-[#7]-[#6](=[#8])-[#6]-[#7]1:[#6]:[#6]2-[#8]-[#6]3:[#6]:[#6]:[#6]:[#6](-[#8]-[#6]-[#6]-[#7]):[#6]:3-[#7]-[#6]:2:[#7]:[#6]:1=[#8]

Chemistry rules

Lipinski's RO5 Veber Pfizer's 3/75

External links

PDB Logo A1L3Y

RNA-SM complexes

PDB code Deposition date Reference publication
9j6p Aug. 16, 2024 Nagasawa Ryosuke, Onizuka Kazumitsu, Kawamura Karen, Tsuzuki Kosuke, Murase Hirotaka, Komatsu Kaoru R., Miyashita Emi, Saito Hirohide, Kondo Jiro, Nagatsugi Fumi. 2025. Crystallographic analysis of G-clamp–RNA complex assisted by large scale RNA-binding profile Chemical Communications
9j6p Aug. 16, 2024 Nagasawa Ryosuke, Onizuka Kazumitsu, Kawamura Karen, Tsuzuki Kosuke, Murase Hirotaka, Komatsu Kaoru R., Miyashita Emi, Saito Hirohide, Kondo Jiro, Nagatsugi Fumi. 2025. Crystallographic analysis of G-clamp–RNA complex assisted by large scale RNA-binding profile Chemical Communications

Physicochemical filters

Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 492.23 g/mol
HBA 11
HBD 4
HBA + HBD
AlogP -0.45
TPSA 174.21
RB 16

Radar chart