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 |