HARIBOSS

Harnessing RIBOnucleic acid - Small molecules Structures

Compound TTP

Identifiers

  • Canonical SMILES: 
    CC1=CN([C@H]2C[C@H](O)[C@@H](CO[P@@](O)(=O)O[P@](O)(=O)O[P](O)(O)=O)O2)C(=O)NC1=O
  • IUPAC name: 
    thymidine 5'-(tetrahydrogen triphosphate)
  • InChi: 
    InChI=1S/C10H17N2O14P3/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(24-8)4-23-28(19,20)26-29(21,22)25-27(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,19,20)(H,21,22)(H,11,14,15)(H2,16,17,18)/t6-,7+,8+/m0/s1
  • InChiKey: 
    NHVNXKFIZYSCEB-XLPZGREQSA-N

Chemistry rules

Lipinski's RO5 Veber Pfizer's 3/75

External links

64968 CHEMBL363559 DB02452

RNA-SM complexes

PDB code Deposition date Reference publication
4khu May 1, 2013 Clausen Anders R., Murray Michael S., Passer Andrew R., Pedersen Lars C., Kunkel Thomas A.. . Structure–function analysis of ribonucleotide bypass by B family DNA replicases Proceedings of the National Academy of Sciences
4ki4 May 1, 2013 Clausen Anders R., Murray Michael S., Passer Andrew R., Pedersen Lars C., Kunkel Thomas A.. . Structure–function analysis of ribonucleotide bypass by B family DNA replicases Proceedings of the National Academy of Sciences
4ki6 May 1, 2013 Clausen Anders R., Murray Michael S., Passer Andrew R., Pedersen Lars C., Kunkel Thomas A.. . Structure–function analysis of ribonucleotide bypass by B family DNA replicases Proceedings of the National Academy of Sciences
6n9u Dec. 4, 2018 Gao Yang, Cui Yanxiang, Fox Tara, Lin Shiqiang, Wang Huaibin, de Val Natalia, Zhou Z. Hong, Yang Wei. . Structures and operating principles of the replisome Science
6n9v Dec. 4, 2018 Gao Yang, Cui Yanxiang, Fox Tara, Lin Shiqiang, Wang Huaibin, de Val Natalia, Zhou Z. Hong, Yang Wei. . Structures and operating principles of the replisome Science
6n9w Dec. 4, 2018 Gao Yang, Cui Yanxiang, Fox Tara, Lin Shiqiang, Wang Huaibin, de Val Natalia, Zhou Z. Hong, Yang Wei. . Structures and operating principles of the replisome Science
6n9x Dec. 4, 2018 Gao Yang, Cui Yanxiang, Fox Tara, Lin Shiqiang, Wang Huaibin, de Val Natalia, Zhou Z. Hong, Yang Wei. . Structures and operating principles of the replisome Science
8c8j Jan. 20, 2023 Baldwin Eric T., van Eeuwen Trevor, Hoyos David, Zalevsky Arthur, Tchesnokov Egor P., Sánchez Roberto, Miller Bryant D., Di Stefano Luciano H., Ruiz Francesc Xavier, Hancock Matthew, Işik Esin, Mendez-Dorantes Carlos, Walpole Thomas, Nichols Charles, Wan Paul, Riento Kirsi, Halls-Kass Rowan, Augustin Martin, Lammens Alfred, Jestel Anja, Upla Paula, Xibinaku Kera, Congreve Samantha, Hennink Maximiliaan, Rogala Kacper B., Schneider Anna M., Fairman Jennifer E., Christensen Shawn M., Desrosiers Brian, Bisacchi Gregory S., Saunders Oliver L., Hafeez Nafeeza, Miao Wenyan, Kapeller Rosana, Zaller Dennis M., Sali Andrej, Weichenrieder Oliver, Burns Kathleen H., Götte Matthias, Rout Michael P., Arnold Eddy, Greenbaum Benjamin D., Romero Donna L., LaCava John, Taylor Martin S.. . Structures, functions and adaptations of the human LINE-1 ORF2 protein Nature
8gh6 March 9, 2023 Wilkinson Max E., Frangieh Chris J., Macrae Rhiannon K., Zhang Feng. . Structure of the R2 non-LTR retrotransposon initiating target-primed reverse transcription Science
8sxt May 24, 2023 Baldwin Eric T., van Eeuwen Trevor, Hoyos David, Zalevsky Arthur, Tchesnokov Egor P., Sánchez Roberto, Miller Bryant D., Di Stefano Luciano H., Ruiz Francesc Xavier, Hancock Matthew, Işik Esin, Mendez-Dorantes Carlos, Walpole Thomas, Nichols Charles, Wan Paul, Riento Kirsi, Halls-Kass Rowan, Augustin Martin, Lammens Alfred, Jestel Anja, Upla Paula, Xibinaku Kera, Congreve Samantha, Hennink Maximiliaan, Rogala Kacper B., Schneider Anna M., Fairman Jennifer E., Christensen Shawn M., Desrosiers Brian, Bisacchi Gregory S., Saunders Oliver L., Hafeez Nafeeza, Miao Wenyan, Kapeller Rosana, Zaller Dennis M., Sali Andrej, Weichenrieder Oliver, Burns Kathleen H., Götte Matthias, Rout Michael P., Arnold Eddy, Greenbaum Benjamin D., Romero Donna L., LaCava John, Taylor Martin S.. . Structures, functions and adaptations of the human LINE-1 ORF2 protein Nature
8uw3 Nov. 6, 2023 Thawani Akanksha, Florez Ariza Alfredo Jose, Nogales Eva, Collins Kathleen. . Template and target-site recognition by human LINE-1 in retrotransposition Nature
9c0j May 25, 2024 Wilkinson Max E., Li David, Gao Alex, Macrae Rhiannon K., Zhang Feng. . Phage-triggered reverse transcription assembles a toxic repetitive gene from a noncoding RNA Science
9dou Sept. 19, 2024 Edmonds KeHuan K., Wilkinson Max E., Strebinger Daniel, Chen Hongyu, Lash Blake, Schaefer Clarissa C., Zhu Shiyou, Liu Dangliang, Zilberzwige-Tal Shai, Ladha Alim, Walsh Michelle L., Frangieh Chris J., Vaz Reay Nicholas A., Macrae Rhiannon K., Wang Xiao, Zhang Feng. . Structure and biochemistry-guided engineering of an all-RNA system for DNA insertion with R2 retrotransposons Nature Communications
9nl2 March 2, 2025 Thawani Akanksha, Rodríguez-Vargas Anthony, Van Treeck Briana, Hassan Nozhat T., Adelson David L., Nogales Eva, Collins Kathleen. . Structures of vertebrate R2 retrotransposon complexes during target-primed reverse transcription and after second-strand nicking Science Advances
9nl3 March 2, 2025 Thawani Akanksha, Rodríguez-Vargas Anthony, Van Treeck Briana, Hassan Nozhat T., Adelson David L., Nogales Eva, Collins Kathleen. . Structures of vertebrate R2 retrotransposon complexes during target-primed reverse transcription and after second-strand nicking Science Advances

Physicochemical filters

Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 481.99 g/mol
HBA 10
HBD 6
HBA + HBD
AlogP -1.16
TPSA 244.14
RB 8

Radar chart