HARIBOSS

Harnessing RIBOnucleic acid - Small molecules Structures

Compound GP3

Identifiers

  • Canonical SMILES: 
    NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P@](O)(=O)O[P@@](O)(=O)O[P@@](O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6C(=O)NC(=Nc56)N)[C@@H](O)[C@H]3O
  • InChi: 
    InChI=1S/C20H27N10O18P3/c21-19-25-13-7(15(35)27-19)23-3-29(13)17-11(33)9(31)5(45-17)1-43-49(37,38)47-51(41,42)48-50(39,40)44-2-6-10(32)12(34)18(46-6)30-4-24-8-14(30)26-20(22)28-16(8)36/h3-6,9-12,17-18,31-34H,1-2H2,(H,37,38)(H,39,40)(H,41,42)(H3,21,25,27,35)(H3,22,26,28,36)/t5-,6-,9-,10-,11-,12-,17-,18-/m1/s1
  • InChiKey: 
    AAXYAFFKOSNMEB-MHARETSRSA-N

Chemistry rules

Lipinski's RO5 Veber Pfizer's 3/75

External links

135450902 DB03931

RNA-SM complexes

PDB code Deposition date Reference publication
5uee Jan. 1, 2017 Zhang Wen, Tam Chun Pong, Walton Travis, Fahrenbach Albert C., Birrane Gabriel, Szostak Jack W.. . Insight into the mechanism of nonenzymatic RNA primer extension from the structure of an RNA-GpppG complex Proceedings of the National Academy of Sciences
5uee Jan. 1, 2017 Zhang Wen, Tam Chun Pong, Walton Travis, Fahrenbach Albert C., Birrane Gabriel, Szostak Jack W.. . Insight into the mechanism of nonenzymatic RNA primer extension from the structure of an RNA-GpppG complex Proceedings of the National Academy of Sciences
6az4 Sept. 9, 2017 Zhang Wen, Tam Chun Pong, Zhou Lijun, Oh Seung Soo, Wang Jiawei, Szostak Jack W.. . Structural Rationale for the Enhanced Catalysis of Nonenzymatic RNA Primer Extension by a Downstream Oligonucleotide Journal of the American Chemical Society
7kuk Nov. 25, 2020 Giurgiu Constantin, Fang Ziyuan, Aitken Harry R. M., Kim Seohyun Chris, Pazienza Lydia, Mittal Shriyaa, Szostak Jack W.. . Structure–Activity Relationships in Nonenzymatic Template‐Directed RNA Synthesis Angewandte Chemie International Edition
7kuk Nov. 25, 2020 Giurgiu Constantin, Fang Ziyuan, Aitken Harry R. M., Kim Seohyun Chris, Pazienza Lydia, Mittal Shriyaa, Szostak Jack W.. . Structure–Activity Relationships in Nonenzymatic Template‐Directed RNA Synthesis Angewandte Chemie International Edition
7kum Nov. 25, 2020 Giurgiu Constantin, Fang Ziyuan, Aitken Harry R. M., Kim Seohyun Chris, Pazienza Lydia, Mittal Shriyaa, Szostak Jack W.. . Structure–Activity Relationships in Nonenzymatic Template‐Directed RNA Synthesis Angewandte Chemie International Edition
7kum Nov. 25, 2020 Giurgiu Constantin, Fang Ziyuan, Aitken Harry R. M., Kim Seohyun Chris, Pazienza Lydia, Mittal Shriyaa, Szostak Jack W.. . Structure–Activity Relationships in Nonenzymatic Template‐Directed RNA Synthesis Angewandte Chemie International Edition
7kun Nov. 25, 2020 Giurgiu Constantin, Fang Ziyuan, Aitken Harry R. M., Kim Seohyun Chris, Pazienza Lydia, Mittal Shriyaa, Szostak Jack W.. . Structure–Activity Relationships in Nonenzymatic Template‐Directed RNA Synthesis Angewandte Chemie International Edition
7kun Nov. 25, 2020 Giurgiu Constantin, Fang Ziyuan, Aitken Harry R. M., Kim Seohyun Chris, Pazienza Lydia, Mittal Shriyaa, Szostak Jack W.. . Structure–Activity Relationships in Nonenzymatic Template‐Directed RNA Synthesis Angewandte Chemie International Edition
7kuo Nov. 25, 2020 Giurgiu Constantin, Fang Ziyuan, Aitken Harry R. M., Kim Seohyun Chris, Pazienza Lydia, Mittal Shriyaa, Szostak Jack W.. . Structure–Activity Relationships in Nonenzymatic Template‐Directed RNA Synthesis Angewandte Chemie International Edition
7kuo Nov. 25, 2020 Giurgiu Constantin, Fang Ziyuan, Aitken Harry R. M., Kim Seohyun Chris, Pazienza Lydia, Mittal Shriyaa, Szostak Jack W.. . Structure–Activity Relationships in Nonenzymatic Template‐Directed RNA Synthesis Angewandte Chemie International Edition
7kup Nov. 25, 2020 Giurgiu Constantin, Fang Ziyuan, Aitken Harry R. M., Kim Seohyun Chris, Pazienza Lydia, Mittal Shriyaa, Szostak Jack W.. . Structure–Activity Relationships in Nonenzymatic Template‐Directed RNA Synthesis Angewandte Chemie International Edition
7kup Nov. 25, 2020 Giurgiu Constantin, Fang Ziyuan, Aitken Harry R. M., Kim Seohyun Chris, Pazienza Lydia, Mittal Shriyaa, Szostak Jack W.. . Structure–Activity Relationships in Nonenzymatic Template‐Directed RNA Synthesis Angewandte Chemie International Edition
7lne Feb. 7, 2021 Giurgiu Constantin, Fang Ziyuan, Aitken Harry R. M., Kim Seohyun Chris, Pazienza Lydia, Mittal Shriyaa, Szostak Jack W.. . Structure–Activity Relationships in Nonenzymatic Template‐Directed RNA Synthesis Angewandte Chemie International Edition
7lne Feb. 7, 2021 Giurgiu Constantin, Fang Ziyuan, Aitken Harry R. M., Kim Seohyun Chris, Pazienza Lydia, Mittal Shriyaa, Szostak Jack W.. . Structure–Activity Relationships in Nonenzymatic Template‐Directed RNA Synthesis Angewandte Chemie International Edition
7lnf Feb. 7, 2021 Giurgiu Constantin, Fang Ziyuan, Aitken Harry R. M., Kim Seohyun Chris, Pazienza Lydia, Mittal Shriyaa, Szostak Jack W.. . Structure–Activity Relationships in Nonenzymatic Template‐Directed RNA Synthesis Angewandte Chemie International Edition
7lnf Feb. 7, 2021 Giurgiu Constantin, Fang Ziyuan, Aitken Harry R. M., Kim Seohyun Chris, Pazienza Lydia, Mittal Shriyaa, Szostak Jack W.. . Structure–Activity Relationships in Nonenzymatic Template‐Directed RNA Synthesis Angewandte Chemie International Edition
7lng Feb. 7, 2021 Giurgiu Constantin, Fang Ziyuan, Aitken Harry R. M., Kim Seohyun Chris, Pazienza Lydia, Mittal Shriyaa, Szostak Jack W.. . Structure–Activity Relationships in Nonenzymatic Template‐Directed RNA Synthesis Angewandte Chemie International Edition
7lng Feb. 7, 2021 Giurgiu Constantin, Fang Ziyuan, Aitken Harry R. M., Kim Seohyun Chris, Pazienza Lydia, Mittal Shriyaa, Szostak Jack W.. . Structure–Activity Relationships in Nonenzymatic Template‐Directed RNA Synthesis Angewandte Chemie International Edition

Physicochemical filters

Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 788.07 g/mol
HBA 23
HBD 11
HBA + HBD
AlogP -3.98
TPSA 427.38
RB 12

Radar chart