HARIBOSS

Harnessing RIBOnucleic acid - Small molecules Structures

Compound CH1

Identifiers

  • Canonical SMILES: 
    NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CO[P@@](O)(=O)O[P@@](O)(=O)O[P](O)(O)=O)C[C@H]2O
  • IUPAC name: 
    3'-deoxycytidine 5'-(tetrahydrogen triphosphate)
  • InChi: 
    InChI=1S/C9H16N3O13P3/c10-7-1-2-12(9(14)11-7)8-6(13)3-5(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: 
    CHKFLBOLYREYDO-SHYZEUOFSA-N

Chemistry rules

Lipinski's RO5 Veber Pfizer's 3/75

External links

153054 CHEMBL480328

RNA-SM complexes

PDB code Deposition date Reference publication
1n1h Oct. 17, 2002 Tao Yizhi, Farsetta Diane L., Nibert Max L., Harrison Stephen C.. . RNA Synthesis in a Cage—Structural Studies of Reovirus Polymerase λ3 Cell
1n35 Oct. 25, 2002 Tao Yizhi, Farsetta Diane L., Nibert Max L., Harrison Stephen C.. . RNA Synthesis in a Cage—Structural Studies of Reovirus Polymerase λ3 Cell
1uon Sept. 21, 2003 Zhang Xing, Walker Stephen B, Chipman Paul R, Nibert Max L, Baker Timothy S. . Reovirus polymerase λ3 localized by cryo-electron microscopy of virions at a resolution of 7.6 Å Nature Structural & Molecular Biology
3avy March 8, 2011 Takeshita Daijiro, Tomita Kozo. . Molecular basis for RNA polymerization by Qβ replicase Nature Structural & Molecular Biology
3vnv Jan. 18, 2012 Takeshita Daijiro, Yamashita Seisuke, Tomita Kozo. . Mechanism for Template-Independent Terminal Adenylation Activity of Qβ Replicase Structure
6woy 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
9mn9 Dec. 20, 2024 Herbine Karl, Nayak Ashok R., Zamudio-Ochoa Angelica, Temiakov Dmitry. . Structural basis for promoter recognition and transcription factor binding and release in human mitochondria Molecular Cell

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