HARIBOSS

Harnessing RIBOnucleic acid - Small molecules Structures

Compound CIT

Identifiers

  • Canonical SMILES: 
    OC(=O)CC(O)(CC(O)=O)C(O)=O
  • IUPAC name: 
    2-hydroxypropane-1,2,3-tricarboxylic acid
  • InChi: 
    InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
  • InChiKey: 
    KRKNYBCHXYNGOX-UHFFFAOYSA-N
  • SMARTS: 
    [#8]-[#6](=[#8])-[#6]-[#6](-[#8])(-[#6]-[#6](-[#8])=[#8])-[#6](-[#8])=[#8]

Chemistry rules

Lipinski's RO5 Veber Pfizer's 3/75

External links

88113319 CHEMBL1261 DB04272

RNA-SM complexes

PDB code Deposition date Reference publication
3k49 Oct. 5, 2009 Zhu Deyu, Stumpf Craig R., Krahn Joseph M., Wickens Marvin, Hall Traci M. Tanaka. . A 5′ cytosine binding pocket in Puf3p specifies regulation of mitochondrial mRNAs Proceedings of the National Academy of Sciences
3k49 Oct. 5, 2009 Zhu Deyu, Stumpf Craig R., Krahn Joseph M., Wickens Marvin, Hall Traci M. Tanaka. . A 5′ cytosine binding pocket in Puf3p specifies regulation of mitochondrial mRNAs Proceedings of the National Academy of Sciences
6dtd June 15, 2018 Slaymaker Ian M., Mesa Pablo, Kellner Max J., Kannan Soumya, Brignole Edward, Koob Jeremy, Feliciano Patricia R., Stella Stefano, Abudayyeh Omar O., Gootenberg Jonathan S., Strecker Jonathan, Montoya Guillermo, Zhang Feng. . High-Resolution Structure of Cas13b and Biochemical Characterization of RNA Targeting and Cleavage Cell Reports
6i1l Oct. 29, 2018 Swarts Daan C., Jinek Martin. . Mechanistic Insights into the cis- and trans-Acting DNase Activities of Cas12a Molecular Cell
6i1l Oct. 29, 2018 Swarts Daan C., Jinek Martin. . Mechanistic Insights into the cis- and trans-Acting DNase Activities of Cas12a Molecular Cell
6i1l Oct. 29, 2018 Swarts Daan C., Jinek Martin. . Mechanistic Insights into the cis- and trans-Acting DNase Activities of Cas12a Molecular Cell
6i1l Oct. 29, 2018 Swarts Daan C., Jinek Martin. . Mechanistic Insights into the cis- and trans-Acting DNase Activities of Cas12a Molecular Cell
6i1l Oct. 29, 2018 Swarts Daan C., Jinek Martin. . Mechanistic Insights into the cis- and trans-Acting DNase Activities of Cas12a Molecular Cell
6i1l Oct. 29, 2018 Swarts Daan C., Jinek Martin. . Mechanistic Insights into the cis- and trans-Acting DNase Activities of Cas12a Molecular Cell
7d2l Sept. 16, 2020 Zhang Bo, Luo Diyin, Li Yu, Perčulija Vanja, Chen Jing, Lin Jinying, Ye Yangmiao, Ouyang Songying. . Mechanistic insights into the R-loop formation and cleavage in CRISPR-Cas12i1 Nature Communications
7d3j Sept. 19, 2020 Zhang Bo, Luo Diyin, Li Yu, Perčulija Vanja, Chen Jing, Lin Jinying, Ye Yangmiao, Ouyang Songying. . Mechanistic insights into the R-loop formation and cleavage in CRISPR-Cas12i1 Nature Communications
7d8c Oct. 7, 2020 Zhang Bo, Luo Diyin, Li Yu, Perčulija Vanja, Chen Jing, Lin Jinying, Ye Yangmiao, Ouyang Songying. . Mechanistic insights into the R-loop formation and cleavage in CRISPR-Cas12i1 Nature Communications
7eu9 May 16, 2021 Zhang Bo, Luo Diyin, Li Yu, Perčulija Vanja, Chen Jing, Lin Jinying, Ye Yangmiao, Ouyang Songying. . Mechanistic insights into the R-loop formation and cleavage in CRISPR-Cas12i1 Nature Communications

Physicochemical filters

Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 192.03 g/mol
HBA 4
HBD 4
HBA + HBD
AlogP -1.25
TPSA 132.13
RB 5

Radar chart