HARIBOSS

Harnessing RIBOnucleic acid - Small molecules Structures

Compound 2BA

Identifiers

  • Canonical SMILES: 
    Nc1ncnc2n(cnc12)[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: 
    (2R,3R,3aS,5R,7aR,9R,10R,10aS,12R,14aR)-2,9-bis(6-amino-9H-purin-9-yl)octahydro-2H,7H-difuro[3,2-d:3',2'-j][1,3,7,9,2,8]tetraoxadiphosphacyclododecine-3,5,10,12-tetrol 5,12-dioxide
  • InChi: 
    InChI=1S/C20H24N10O12P2/c21-15-9-17(25-3-23-15)29(5-27-9)19-11(31)13-7(39-19)1-37-43(33,34)42-14-8(2-38-44(35,36)41-13)40-20(12(14)32)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-32H,1-2H2,(H,33,34)(H,35,36)(H2,21,23,25)(H2,22,24,26)/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1
  • InChiKey: 
    PDXMFTWFFKBFIN-XPWFQUROSA-N

Chemistry rules

Lipinski's RO5 Veber Pfizer's 3/75

External links

11158091 CHEMBL1229884

RNA-SM complexes

PDB code Deposition date Reference publication
3muv May 3, 2010 Smith Kathryn D., Lipchock Sarah V., Livingston Alison L., Shanahan Carly A., Strobel Scott A.. . Structural and Biochemical Determinants of Ligand Binding by the c-di-GMP Riboswitch, Biochemistry
4qk8 June 5, 2014 Gao Ang, Serganov Alexander. . Structural insights into recognition of c-di-AMP by the ydaO riboswitch Nature Chemical Biology
4qk8 June 5, 2014 Gao Ang, Serganov Alexander. . Structural insights into recognition of c-di-AMP by the ydaO riboswitch Nature Chemical Biology
4qk9 June 5, 2014 Gao Ang, Serganov Alexander. . Structural insights into recognition of c-di-AMP by the ydaO riboswitch Nature Chemical Biology
4qk9 June 5, 2014 Gao Ang, Serganov Alexander. . Structural insights into recognition of c-di-AMP by the ydaO riboswitch Nature Chemical Biology
4qka June 5, 2014 Gao Ang, Serganov Alexander. . Structural insights into recognition of c-di-AMP by the ydaO riboswitch Nature Chemical Biology
4qka June 5, 2014 Gao Ang, Serganov Alexander. . Structural insights into recognition of c-di-AMP by the ydaO riboswitch Nature Chemical Biology
4qlm June 12, 2014 Ren Aiming, Patel Dinshaw J. . c-di-AMP binds the ydaO riboswitch in two pseudo-symmetry–related pockets Nature Chemical Biology
4qlm June 12, 2014 Ren Aiming, Patel Dinshaw J. . c-di-AMP binds the ydaO riboswitch in two pseudo-symmetry–related pockets Nature Chemical Biology
4qln June 12, 2014 Ren Aiming, Patel Dinshaw J. . c-di-AMP binds the ydaO riboswitch in two pseudo-symmetry–related pockets Nature Chemical Biology
4qln June 12, 2014 Ren Aiming, Patel Dinshaw J. . c-di-AMP binds the ydaO riboswitch in two pseudo-symmetry–related pockets Nature Chemical Biology
4w90 Aug. 26, 2014 Jones Christopher P, Ferré‐D'Amaré Adrian R. . Crystal structure of a c‐di‐AMP riboswitch reveals an internally pseudo‐dimeric RNA The EMBO Journal
4w90 Aug. 26, 2014 Jones Christopher P, Ferré‐D'Amaré Adrian R. . Crystal structure of a c‐di‐AMP riboswitch reveals an internally pseudo‐dimeric RNA The EMBO Journal
4w92 Aug. 26, 2014 Jones Christopher P, Ferré‐D'Amaré Adrian R. . Crystal structure of a c‐di‐AMP riboswitch reveals an internally pseudo‐dimeric RNA The EMBO Journal
4w92 Aug. 26, 2014 Jones Christopher P, Ferré‐D'Amaré Adrian R. . Crystal structure of a c‐di‐AMP riboswitch reveals an internally pseudo‐dimeric RNA The EMBO Journal
6n5k Nov. 22, 2018
6n5k Nov. 22, 2018
6n5n Nov. 22, 2018
6n5n Nov. 22, 2018
6n5o Nov. 22, 2018
6n5o Nov. 22, 2018
6n5p Nov. 22, 2018
6n5p Nov. 22, 2018
6n5q Nov. 22, 2018
6n5q Nov. 22, 2018
6n5s Nov. 22, 2018
6n5s Nov. 22, 2018
6n5t Nov. 22, 2018
6n5t Nov. 22, 2018
6wtl May 3, 2020
6wtl May 3, 2020
6wtr May 3, 2020
6wtr May 3, 2020

Physicochemical filters

Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 658.11 g/mol
HBA 20
HBD 6
HBA + HBD
AlogP -1.64
TPSA 309.68
RB 2

Radar chart