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 M.. . Crystal structures of complexes of the small ribosomal subunit with tetracycline, edeine and IF3 The EMBO Journal

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