Compound TOA
Identifiers
- Canonical SMILES:
[NH3+][C@@H]1[C@@H](O)[C@@H](O)O[C@H](CO)[C@H]1O
- IUPAC name:
3-ammonio-3-deoxy-alpha-D-glucopyranose
- InChi:
InChI=1S/C6H13NO5/c7-3-4(9)2(1-8)12-6(11)5(3)10/h2-6,8-11H,1,7H2/p+1/t2-,3+,4-,5-,6+/m1/s1
- InChiKey:
BQCCAEOLPYCBAE-RXRWUWDJSA-O
- SMARTS:
[#7+]-[#6@@H]1-[#6@@H](-[#8])-[#6@@H](-[#8])-[#8]-[#6@H](-[#6]-[#8])-[#6@H]-1-[#8]
Chemistry rules
| Lipinski's RO5 | Veber | Pfizer's 3/75 |
|---|---|---|
External links
448758
RNA-SM complexes
| PDB code | Deposition date | Reference publication |
|---|---|---|
| 1tob | Dec. 12, 1996 | Jiang Licong, Suri Asif K., Fiala Radovan, Patel Dinshaw J.. . Saccharide-RNA recognition in an aminoglycoside antibiotic-RNA aptamer complex Chemistry & Biology |
| 2tob | June 17, 1998 | Jiang Licong, Patel Dinshaw J.. . Solution structure of the tobramycin–RNA aptamer complex Nature Structural Biology |
Physicochemical filters
| Descriptor | Lipinski's RO5 | Veber | Pfizer's 3/75 | |
|---|---|---|---|---|
| Compliance | ||||
| MW | 180.09 g/mol | |||
| HBA | 5 | |||
| HBD | 5 | |||
| HBA + HBD | ||||
| AlogP | -3.97 | |||
| TPSA | 117.79 | |||
| RB | 1 |