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Harnessing RIBOnucleic acid - Small molecules Structures

Compound S9F

Identifiers

  • Canonical SMILES: 
    NC1=NC(=O)[N-]2=C(N1)N(C=C2)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[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/C10H17N5O14P3/c11-8-12-9-14(1-2-15(9)10(18)13-8)7-6(17)5(16)4(27-7)3-26-31(22,23)29-32(24,25)28-30(19,20)21/h1-2,4-7,16-17H,3H2,(H,22,23)(H,24,25)(H2,19,20,21)(H3,11,12,13,18)/q-1/t4-,5-,6-,7-/m1/s1
  • InChiKey: 
    QAJSSYBGBVOZGX-DBRKOABJSA-N
  • SMARTS: 
    [#6]1=[#6]-[#7]2-[#6](=[#7]-[#6-](-[#7])-[#7]=[#6]-2-[#8])-[#7]-1-[#6@H]1-[#6@@H](-[#6@@H](-[#6@@H](-[#6]-[#8]-[#15](-[#8])(=[#8])-[#8]-[#15](-[#8])(=[#8])-[#8]-[#15](-[#8])(-[#8])=[#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 S9F

RNA-SM complexes

PDB code Deposition date Reference publication
8txo Aug. 23, 2023 Aiyer Sriram, Baldwin Philip R., Tan Shi Min, Shan Zelin, Oh Juntaek, Mehrani Atousa, Bowman Marianne E., Louie Gordon, Passos Dario Oliveira, Đorđević-Marquardt Selena, Mietzsch Mario, Hull Joshua A., Hoshika Shuichi, Barad Benjamin A., Grotjahn Danielle A., McKenna Robert, Agbandje-McKenna Mavis, Benner Steven A., Noel Joseph A. P., Wang Dong, Tan Yong Zi, Lyumkis Dmitry. 2024. Overcoming resolution attenuation during tilted cryo-EM data collection Nature Communications

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 524.00 g/mol
HBA 14
HBD 8
HBA + HBD
AlogP -2.45
TPSA 286.96
RB 8

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.