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Harnessing RIBOnucleic acid - Small molecules Structures

Compound JPO

Identifiers

  • Canonical SMILES: 
    NCC(=O)N[S](=O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)nc(Cl)nc23
  • InChi: 
    InChI=1S/C12H16ClN7O7S/c13-12-17-9(15)6-10(18-12)20(3-16-6)11-8(23)7(22)4(27-11)2-26-28(24,25)19-5(21)1-14/h3-4,7-8,11,22-23H,1-2,14H2,(H,19,21)(H2,15,17,18)/t4-,7-,8-,11-/m1/s1
  • InChiKey: 
    GSOIQTQOUNQJFI-TZQXKBMNSA-N
  • SMARTS: 
    [#7]-[#6]-[#6](=[#8])-[#7]-[#16](=[#8])(=[#8])-[#8]-[#6]-[#6@H]1-[#8]-[#6@H](-[#6@H](-[#8])-[#6@@H]-1-[#8])-[#7]1:[#6]:[#7]:[#6]2:[#6](-[#7]):[#7]:[#6](-[#17]):[#7]:[#6]:1:2

Chemistry rules

Lipinski's RO5 Veber Pfizer's 3/75

External links

PubChem Logo 125507195 PDB Logo JPO

RNA-SM complexes

PDB code Deposition date Reference publication
7yse Aug. 12, 2022 Han Lu, Luo Zhiteng, Ju Yingchen, Chen Bingyi, Zou Taotao, Wang Junjian, Xu Jun, Gu Qiong, Yang Xiang-Lei, Schimmel Paul, Zhou Huihao. 2023. The binding mode of orphan glycyl-tRNA synthetase with tRNA supports the synthetase classification and reveals large domain movements Science Advances
7yse Aug. 12, 2022 Han Lu, Luo Zhiteng, Ju Yingchen, Chen Bingyi, Zou Taotao, Wang Junjian, Xu Jun, Gu Qiong, Yang Xiang-Lei, Schimmel Paul, Zhou Huihao. 2023. The binding mode of orphan glycyl-tRNA synthetase with tRNA supports the synthetase classification and reveals large domain movements Science Advances

Physicochemical filters

Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 437.05 g/mol
HBA 12
HBD 5
HBA + HBD
AlogP -2.98
TPSA 217.80
RB 6

Radar chart