HARIBOSS

Harnessing RIBOnucleic acid - Small molecules Structures

Compound 4BW

Identifiers

  • Canonical SMILES: 
    NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@@H]4CO[P](O)(=O)O[C@H]5[C@@H](O)[C@@H](O[C@@H]5CO[P](O)(=O)O[C@H]4[C@H]3O)n6cnc7c(N)ncnc67
  • IUPAC name: 
    2-amino-9-[(2R,3R,3aS,5R,7aR,9R,10R,10aS,12R,14aR)-9-(6-amino-9H-purin-9-yl)-3,5,10,12-tetrahydroxy-5,12-dioxidooctahydro-2H,7H-difuro[3,2-d:3',2'-j][1,3,7,9,2,8]tetraoxadiphosphacyclododecin-2-yl]-1,9-dihydro-6H-purin-6-one
  • InChi: 
    InChI=1S/C20H24N10O13P2/c21-14-8-15(24-3-23-14)29(4-25-8)18-10(31)12-6(40-18)1-38-45(36,37)43-13-7(2-39-44(34,35)42-12)41-19(11(13)32)30-5-26-9-16(30)27-20(22)28-17(9)33/h3-7,10-13,18-19,31-32H,1-2H2,(H,34,35)(H,36,37)(H2,21,23,24)(H3,22,27,28,33)/t6-,7-,10-,11-,12-,13-,18-,19-/m1/s1
  • InChiKey: 
    RFCBNSCSPXMEBK-INFSMZHSSA-N

Chemistry rules

Lipinski's RO5 Veber Pfizer's 3/75

External links

135471108

RNA-SM complexes

PDB code Deposition date Reference publication
4yaz Feb. 18, 2015 Ren Aiming, Wang Xin C., Kellenberger Colleen A., Rajashankar Kanagalaghatta R., Jones Roger A., Hammond Ming C., Patel Dinshaw J.. . Structural Basis for Molecular Discrimination by a 3′,3′-cGAMP Sensing Riboswitch Cell Reports
4yaz Feb. 18, 2015 Ren Aiming, Wang Xin C., Kellenberger Colleen A., Rajashankar Kanagalaghatta R., Jones Roger A., Hammond Ming C., Patel Dinshaw J.. . Structural Basis for Molecular Discrimination by a 3′,3′-cGAMP Sensing Riboswitch Cell Reports
4yb1 Feb. 18, 2015 Ren Aiming, Wang Xin C., Kellenberger Colleen A., Rajashankar Kanagalaghatta R., Jones Roger A., Hammond Ming C., Patel Dinshaw J.. . Structural Basis for Molecular Discrimination by a 3′,3′-cGAMP Sensing Riboswitch Cell Reports

Physicochemical filters

Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 674.10 g/mol
HBA 20
HBD 7
HBA + HBD
AlogP -2.34
TPSA 329.65
RB 2

Radar chart