Compound AB6
Identifiers
- Canonical SMILES:
NCCCNCCO[C@@H]1[C@@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N)[C@@H](N)C[C@H]1NC(=O)[C@H](O)CCN
- IUPAC name:
(2R)-4-amino-N-[(1R,2S,3R,4R,5S)-5-amino-4-[(2-amino-2-deoxy-alpha-D-glucopyranosyl)oxy]-2-{2-[(3-aminopropyl)amino]ethoxy}-3-hydroxycyclohexyl]-2-hydroxybutanamide - InChi:
InChI=1S/C21H44N6O9/c22-3-1-5-26-6-7-34-19-11(27-20(33)12(29)2-4-23)8-10(24)18(17(19)32)36-21-14(25)16(31)15(30)13(9-28)35-21/h10-19,21,26,28-32H,1-9,22-25H2,(H,27,33)/t10-,11+,12+,13+,14+,15+,16+,17-,18+,19-,21+/m0/s1
- InChiKey:
MJKNCJCIMZKDAF-BORACOTDSA-N
- SMARTS:
[#7]-[#6]-[#6]-[#6]-[#7]-[#6]-[#6]-[#8]-[#6@@H]1-[#6@@H](-[#8])-[#6@H](-[#8]-[#6@H]2-[#8]-[#6@H](-[#6]-[#8])-[#6@@H](-[#8])-[#6@H](-[#8])-[#6@H]-2-[#7])-[#6@@H](-[#7])-[#6]-[#6@H]-1-[#7]-[#6](=[#8])-[#6@H](-[#8])-[#6]-[#6]-[#7]
Chemistry rules
| Lipinski's RO5 | Veber | Pfizer's 3/75 |
|---|---|---|
External links
6540281
AB6
RNA-SM complexes
| PDB code | Deposition date | Reference publication |
|---|---|---|
| 2f4u | Nov. 24, 2005 | Murray James B., Meroueh Samy O., Russell Rupert J.M., Lentzen Georg, Haddad Jalal, Mobashery Shahriar. 2006. Interactions of Designer Antibiotics and the Bacterial Ribosomal Aminoacyl-tRNA Site Chemistry & Biology |
Physicochemical filters
| Descriptor | Lipinski's RO5 | Veber | Pfizer's 3/75 | |
|---|---|---|---|---|
| Compliance | ||||
| MW | 524.32 g/mol | |||
| HBA | 14 | |||
| HBD | 11 | |||
| HBA + HBD | ||||
| AlogP | -6.25 | |||
| TPSA | 274.05 | |||
| RB | 14 |