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Harnessing RIBOnucleic acid - Small molecules Structures

Compound G3A

Identifiers

  • Canonical SMILES: 
    NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P@](O)(=O)O[P@](O)(=O)O[P@@](O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56)[C@@H](O)[C@H]3O
  • InChi: 
    InChI=1S/C20H27N10O17P3/c21-14-8-15(24-3-23-14)29(4-25-8)18-12(33)10(31)6(44-18)1-42-48(36,37)46-50(40,41)47-49(38,39)43-2-7-11(32)13(34)19(45-7)30-5-26-9-16(30)27-20(22)28-17(9)35/h3-7,10-13,18-19,31-34H,1-2H2,(H,36,37)(H,38,39)(H,40,41)(H2,21,23,24)(H3,22,27,28,35)/t6-,7-,10-,11-,12-,13-,18-,19-/m1/s1
  • InChiKey: 
    PMJUJCUPNRCBNP-INFSMZHSSA-N
  • SMARTS: 
    [#7]-[#6]1:[#7]:[#6]2:[#7](:[#6]:[#7]:[#6]:2:[#6](=[#8]):[#7]:1)-[#6@@H]1-[#8]-[#6@H](-[#6]-[#8]-[#15@](-[#8])(=[#8])-[#8]-[#15@](-[#8])(=[#8])-[#8]-[#15@@](-[#8])(=[#8])-[#8]-[#6]-[#6@H]2-[#8]-[#6@H](-[#6@H](-[#8])-[#6@@H]-2-[#8])-[#7]2:[#6]:[#7]:[#6]3:[#6](-[#7]):[#7]:[#6]:[#7]:[#6]:2:3)-[#6@@H](-[#8])-[#6@H]-1-[#8]

Chemistry rules

Lipinski's RO5 Veber Pfizer's 3/75

External links

PubChem Logo 193460 ChEMBL Logo CHEMBL1232915 PDB Logo G3A

RNA-SM complexes

PDB code Deposition date Reference publication
8swg May 18, 2023 Dantsu Yuliya, Zhang Ying, Zhang Wen. 2023. Insight into the structures of unusual base pairs in RNA complexes containing a primer/template/adenosine ligand RSC Chemical Biology
8swg May 18, 2023 Dantsu Yuliya, Zhang Ying, Zhang Wen. 2023. Insight into the structures of unusual base pairs in RNA complexes containing a primer/template/adenosine ligand RSC Chemical Biology
8swo May 19, 2023 Dantsu Yuliya, Zhang Ying, Zhang Wen. 2023. Insight into the structures of unusual base pairs in RNA complexes containing a primer/template/adenosine ligand RSC Chemical Biology
8swo May 19, 2023 Dantsu Yuliya, Zhang Ying, Zhang Wen. 2023. Insight into the structures of unusual base pairs in RNA complexes containing a primer/template/adenosine ligand RSC Chemical Biology
8sx5 May 19, 2023 Dantsu Yuliya, Zhang Ying, Zhang Wen. 2023. Insight into the structures of unusual base pairs in RNA complexes containing a primer/template/adenosine ligand RSC Chemical Biology
8sx5 May 19, 2023 Dantsu Yuliya, Zhang Ying, Zhang Wen. 2023. Insight into the structures of unusual base pairs in RNA complexes containing a primer/template/adenosine ligand RSC Chemical Biology

Physicochemical filters

Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 772.08 g/mol
HBA 21
HBD 10
HBA + HBD
AlogP -3.27
TPSA 407.41
RB 12

Radar chart