HARIBOSS

Harnessing RIBOnucleic acid - Small molecules Structures

Compound EDE

Identifiers

  • Canonical SMILES: 
    NC[C@H](NC(=O)[C@@H](O)CNC(=O)C[C@H](N)c1ccc(O)cc1)C(=O)N[C@H](CCC[C@H](N)[C@H](O)CC(=O)NCC(=O)NCCCNCCCCC(N)=N)C(O)=O
  • IUPAC name: 
    (2R,6S,7R)-6-amino-2-({3-amino-N-[(2S)-3-{[(3S)-3-amino-3-(4-hydroxyphenyl)propanoyl]amino}-2-hydroxypropanoyl]-L-alanyl}amino)-9-({2-[(3-{[(5E)-5-amino-5-iminopentyl]amino}propyl)amino]-2-oxoethyl}amino)-7-hydroxy-9-oxononanoic acid
  • InChi: 
    InChI=1S/C34H59N11O10/c35-17-25(45-33(53)27(48)18-42-29(49)15-23(37)20-8-10-21(46)11-9-20)32(52)44-24(34(54)55)6-3-5-22(36)26(47)16-30(50)43-19-31(51)41-14-4-13-40-12-2-1-7-28(38)39/h8-11,22-27,40,46-48H,1-7,12-19,35-37H2,(H3,38,39)(H,41,51)(H,42,49)(H,43,50)(H,44,52)(H,45,53)(H,54,55)/t22-,23-,24+,25-,26+,27-/m0/s1
  • InChiKey: 
    WEPSNLBXXUYQJF-LQXCWRENSA-N

Chemistry rules

Lipinski's RO5 Veber Pfizer's 3/75

External links

446232

RNA-SM complexes

PDB code Deposition date Reference publication
1i95 March 18, 2001 Pioletti Marta, Schlünzen Frank, Harms Jörg, Zarivach Raz, Glühmann Marco, Avila Horacio, Bashan Anat, Bartels Heike, Auerbach Tamar, Jacobi Carsten, Hartsch Thomas, Yonath Ada, Franceschi François. . Crystal structures of complexes of the small ribosomal subunit with tetracycline, edeine and IF3 The EMBO Journal
4u4n July 24, 2014 Garreau de Loubresse Nicolas, Prokhorova Irina, Holtkamp Wolf, Rodnina Marina V., Yusupova Gulnara, Yusupov Marat. . Structural basis for the inhibition of the eukaryotic ribosome Nature
4u4n July 24, 2014 Garreau de Loubresse Nicolas, Prokhorova Irina, Holtkamp Wolf, Rodnina Marina V., Yusupova Gulnara, Yusupov Marat. . Structural basis for the inhibition of the eukaryotic ribosome Nature
9fda May 16, 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

Physicochemical filters

Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 781.45 g/mol
HBA 14
HBD 15
HBA + HBD
AlogP -4.16
TPSA 383.45
RB 29

Radar chart