Compound SRY
Identifiers
- Canonical SMILES:
CN[C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[C@H]2[C@@H](O[C@@H](C)[C@]2(O)C=O)O[C@H]3[C@H](O)[C@@H](O)[C@H](NC(N)=N)[C@@H](O)[C@@H]3NC(N)=N
- IUPAC name:
N,N'''-[(1R,2R,3S,4R,5R,6S)-4-({5-deoxy-2-O-[2-deoxy-2-(methylamino)-alpha-L-glucopyranosyl]-3-C-formyl-alpha-L-lyxofuranosyl}oxy)-2,5,6-trihydroxycyclohexane-1,3-diyl]diguanidine - InChi:
InChI=1S/C21H39N7O12/c1-5-21(36,4-30)16(40-17-9(26-2)13(34)10(31)6(3-29)38-17)18(37-5)39-15-8(28-20(24)25)11(32)7(27-19(22)23)12(33)14(15)35/h4-18,26,29,31-36H,3H2,1-2H3,(H4,22,23,27)(H4,24,25,28)/t5-,6-,7+,8-,9-,10-,11+,12-,13-,14+,15+,16-,17-,18-,21+/m0/s1
- InChiKey:
UCSJYZPVAKXKNQ-HZYVHMACSA-N
Chemistry rules
| Lipinski's RO5 | Veber | Pfizer's 3/75 |
|---|---|---|
External links
19649
CHEMBL372795
DB01082
RNA-SM complexes
| PDB code | Deposition date | Reference publication |
|---|---|---|
| 1nta | Jan. 29, 2003 | Tereshko Valentina, Skripkin Eugene, Patel Dinshaw J. . Encapsulating Streptomycin within a Small 40-mer RNA Chemistry & Biology |
| 1ntb | Jan. 29, 2003 | Tereshko Valentina, Skripkin Eugene, Patel Dinshaw J. . Encapsulating Streptomycin within a Small 40-mer RNA Chemistry & Biology |
Physicochemical filters
| Descriptor | Lipinski's RO5 | Veber | Pfizer's 3/75 | |
|---|---|---|---|---|
| Compliance | ||||
| MW | 581.27 g/mol | |||
| HBA | 15 | |||
| HBD | 14 | |||
| HBA + HBD | ||||
| AlogP | -7.74 | |||
| TPSA | 331.43 | |||
| RB | 9 |