HARIBOSS

Harnessing RIBOnucleic acid - Small molecules Structures

Compound A1IC4

Identifiers

  • Canonical SMILES: 
    NC(=O)OC[C@@H](O)C[C@H](NC(=O)[C@H]1NCCC[C@H]1O)C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@@H]([C@H](O)c3c[nH]c(Cl)n3)C(O)=O
  • InChi: 
    InChI=1S/C24H34ClN9O10/c25-23-29-7-14(33-23)18(37)17(22(41)42)34-20(39)12(4-10-6-27-9-30-10)31-19(38)13(5-11(35)8-44-24(26)43)32-21(40)16-15(36)2-1-3-28-16/h6-7,9,11-13,15-18,28,35-37H,1-5,8H2,(H2,26,43)(H,27,30)(H,29,33)(H,31,38)(H,32,40)(H,34,39)(H,41,42)/t11-,12-,13-,15+,16-,17-,18+/m0/s1
  • InChiKey: 
    MPRVLYUMDIXCGD-XYYQMEIKSA-N

Chemistry rules

Lipinski's RO5 Veber Pfizer's 3/75

External links

172876348

RNA-SM complexes

PDB code Deposition date Reference publication
9fib May 29, 2024 Safdari Haaris A., Morici Martino, Sanchez-Castro Ana, Dallapè Andrea, Paternoga Helge, Giuliodori Anna Maria, Fabbretti Attilio, Milón Pohl, Wilson Daniel N.. . The translation inhibitors kasugamycin, edeine and GE81112 target distinct steps during 30S initiation complex formation Nature Communications
9g06 July 7, 2024 Safdari Haaris A., Morici Martino, Sanchez-Castro Ana, Dallapè Andrea, Paternoga Helge, Giuliodori Anna Maria, Fabbretti Attilio, Milón Pohl, Wilson Daniel N.. . The translation inhibitors kasugamycin, edeine and GE81112 target distinct steps during 30S initiation complex formation Nature Communications
9h8g Oct. 29, 2024 Schedlbauer Andreas, Han Xu, van Bakel Wouter, Kaminishi Tatsuya, Ochoa-Lizarralde Borja, Iturrioz Idoia, Çapuni Retina, Parry Ransford, Zegarra Ronny, Gil-Carton David, López-Alonso Jorge P., Sanz Kristina Barragan, Brandi Letizia, Gualerzi Claudio O., Fucini Paola, Connell Sean R.. . A binding site for the antibiotic GE81112 in the ribosomal mRNA channel []
9h9h Oct. 31, 2024 Schedlbauer Andreas, Han Xu, van Bakel Wouter, Kaminishi Tatsuya, Ochoa-Lizarralde Borja, Iturrioz Idoia, Çapuni Retina, Parry Ransford, Zegarra Ronny, Gil-Carton David, López-Alonso Jorge P., Sanz Kristina Barragan, Brandi Letizia, Gualerzi Claudio O., Fucini Paola, Connell Sean R.. . A binding site for the antibiotic GE81112 in the ribosomal mRNA channel []
9h9j Oct. 31, 2024 Schedlbauer Andreas, Han Xu, van Bakel Wouter, Kaminishi Tatsuya, Ochoa-Lizarralde Borja, Iturrioz Idoia, Çapuni Retina, Parry Ransford, Zegarra Ronny, Gil-Carton David, López-Alonso Jorge P., Sanz Kristina Barragan, Brandi Letizia, Gualerzi Claudio O., Fucini Paola, Connell Sean R.. . A binding site for the antibiotic GE81112 in the ribosomal mRNA channel []
9h9l Oct. 31, 2024 Schedlbauer Andreas, Han Xu, van Bakel Wouter, Kaminishi Tatsuya, Ochoa-Lizarralde Borja, Iturrioz Idoia, Çapuni Retina, Parry Ransford, Zegarra Ronny, Gil-Carton David, López-Alonso Jorge P., Sanz Kristina Barragan, Brandi Letizia, Gualerzi Claudio O., Fucini Paola, Connell Sean R.. . A binding site for the antibiotic GE81112 in the ribosomal mRNA channel []
9h9n Oct. 31, 2024 Schedlbauer Andreas, Han Xu, van Bakel Wouter, Kaminishi Tatsuya, Ochoa-Lizarralde Borja, Iturrioz Idoia, Çapuni Retina, Parry Ransford, Zegarra Ronny, Gil-Carton David, López-Alonso Jorge P., Sanz Kristina Barragan, Brandi Letizia, Gualerzi Claudio O., Fucini Paola, Connell Sean R.. . A binding site for the antibiotic GE81112 in the ribosomal mRNA channel []

Physicochemical filters

Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 643.21 g/mol
HBA 12
HBD 11
HBA + HBD
AlogP -3.44
TPSA 307.00
RB 15

Radar chart