HARIBOSS

Harnessing RIBOnucleic acid - Small molecules Structures

Compound DCP

Identifiers

  • Canonical SMILES: 
    NC1=NC(=O)N(C=C1)[C@H]2C[C@H](O)[C@@H](CO[P@](O)(=O)O[P@](O)(=O)O[P](O)(O)=O)O2
  • IUPAC name: 
    2'-deoxycytidine 5'-(tetrahydrogen triphosphate)
  • InChi: 
    InChI=1S/C9H16N3O13P3/c10-7-1-2-12(9(14)11-7)8-3-5(13)6(23-8)4-22-27(18,19)25-28(20,21)24-26(15,16)17/h1-2,5-6,8,13H,3-4H2,(H,18,19)(H,20,21)(H2,10,11,14)(H2,15,16,17)/t5-,6+,8+/m0/s1
  • InChiKey: 
    RGWHQCVHVJXOKC-SHYZEUOFSA-N

Chemistry rules

Lipinski's RO5 Veber Pfizer's 3/75

External links

65091 CHEMBL560403 DB03258

RNA-SM complexes

PDB code Deposition date Reference publication
3ola Aug. 25, 2010 Gong Peng, Peersen Olve B.. . Structural basis for active site closure by the poliovirus RNA-dependent RNA polymerase Proceedings of the National Academy of Sciences
3ola Aug. 25, 2010 Gong Peng, Peersen Olve B.. . Structural basis for active site closure by the poliovirus RNA-dependent RNA polymerase Proceedings of the National Academy of Sciences
6wox April 26, 2020 Mäkinen Janne J., Shin Yeonoh, Vieras Eeva, Virta Pasi, Metsä-Ketelä Mikko, Murakami Katsuhiko S., Belogurov Georgiy A.. . The mechanism of the nucleo-sugar selection by multi-subunit RNA polymerases Nature Communications
7n2m May 29, 2021 Baranovskiy Andrey G., Babayeva Nigar D., Lisova Alisa E., Morstadt Lucia M., Tahirov Tahir H.. . Structural and functional insight into mismatch extension by human DNA polymerase α Proceedings of the National Academy of Sciences
8ub7 Sept. 22, 2023 Handa Sumit, Biswas Tapan, Chakraborty Jeet, Ghosh Gourisankar, Paul Blair G., Ghosh Partho. . RNA control of reverse transcription in a diversity-generating retroelement Nature

Physicochemical filters

Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 466.99 g/mol
HBA 11
HBD 6
HBA + HBD
AlogP -1.18
TPSA 250.19
RB 8

Radar chart