HARIBOSS

Harnessing RIBOnucleic acid – Small molecules Structures


Compound SRY

Identifiers

  • Canonical SMILES:
    CN[C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[C@H]2[C@@H](O[C@@H](C)[C@]2(O)C=O)O[C@H]3[C@H](O)[C@@H](O)[C@H](NC(N)=N)[C@@H](O)[C@@H]3NC(N)=N
  • IUPAC name:
    N,N'''-[(1R,2R,3S,4R,5R,6S)-4-({5-deoxy-2-O-[2-deoxy-2-(methylamino)-alpha-L-glucopyranosyl]-3-C-formyl-alpha-L-lyxofuranosyl}oxy)-2,5,6-trihydroxycyclohexane-1,3-diyl]diguanidine
  • InChi:
    InChI=1S/C21H39N7O12/c1-5-21(36,4-30)16(40-17-9(26-2)13(34)10(31)6(3-29)38-17)18(37-5)39-15-8(28-20(24)25)11(32)7(27-19(22)23)12(33)14(15)35/h4-18,26,29,31-36H,3H2,1-2H3,(H4,22,23,27)(H4,24,25,28)/t5-,6-,7+,8-,9-,10-,11+,12-,13-,14+,15+,16-,17-,18-,21+/m0/s1
  • InChiKey:
    UCSJYZPVAKXKNQ-HZYVHMACSA-N

Chemistry rules

Lipinski's RO5 Veber Pfizer's 3/75

External links


19649

CHEMBL372795

DB01082

RNA-SM complexes

PDB code Deposition date Reference publication
1nta Jan. 29, 2003 Tereshko Valentina, Skripkin Eugene, Patel Dinshaw J. . Encapsulating Streptomycin within a Small 40-mer RNA Chemistry & Biology
1ntb Jan. 29, 2003 Tereshko Valentina, Skripkin Eugene, Patel Dinshaw J. . Encapsulating Streptomycin within a Small 40-mer RNA Chemistry & Biology

Physicochemical filters

Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 581.27 g/mol
HBA 15
HBD 14
HBA + HBD
AlogP -7.74
TPSA 331.43
RB 9

Radar chart