Compound G0B
Identifiers
- Canonical SMILES:
NC(=[NH2+])NC[C@@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@@H]2CO)O[C@@H]3[C@@H](O)[C@@H](C[C@H](NC(N)=[NH2+])[C@@H]3O[C@H]4O[C@@H](CNC(N)=[NH2+])[C@H](O)[C@@H](O)[C@@H]4NC(N)=[NH2+])NC(N)=[NH2+])[C@@H](NC(N)=[NH2+])[C@H](O)[C@H]1O
- IUPAC name:
(1S,2R,3S,4R,6S)-4,6-bis{[amino(iminio)methyl]amino}-2-{[3-O-(2,6-bis{[amino(iminio)methyl]amino}-2,6-dideoxy-beta-L-glucopyranosyl)-beta-D-arabinofuranosyl]oxy}-3-hydroxycyclohexyl 2,6-bis{[amino(iminio)methyl]amino}-2,6-dideoxy-beta-L-glucopyranoside - InChi:
InChI=1S/C29H58N18O13/c30-24(31)42-2-7-13(50)15(52)10(46-28(38)39)21(55-7)58-18-6(45-27(36)37)1-5(44-26(34)35)12(49)20(18)60-23-17(54)19(9(4-48)57-23)59-22-11(47-29(40)41)16(53)14(51)8(56-22)3-43-25(32)33/h5-23,48-54H,1-4H2,(H4,30,31,42)(H4,32,33,43)(H4,34,35,44)(H4,36,37,45)(H4,38,39,46)(H4,40,41,47)/p+6/t5-,6+,7+,8+,9-,10+,11+,12+,13+,14+,15+,16+,17+,18+,19-,20-,21-,22-,23+/m1/s1
- InChiKey:
PKRWVRYPYSMBDP-OBAWDCFYSA-T
- SMARTS:
[#7]-[#6](=[#7+])-[#7]-[#6]-[#6@@H]1-[#8]-[#6@H](-[#8]-[#6@H]2-[#6@H](-[#8])-[#6@@H](-[#8]-[#6@@H]-2-[#6]-[#8])-[#8]-[#6@@H]2-[#6@@H](-[#8])-[#6@@H](-[#6]-[#6@H](-[#7]-[#6](-[#7])=[#7+])-[#6@@H]-2-[#8]-[#6@H]2-[#8]-[#6@@H](-[#6]-[#7]-[#6](-[#7])=[#7+])-[#6@H](-[#8])-[#6@@H](-[#8])-[#6@@H]-2-[#7]-[#6](-[#7])=[#7+])-[#7]-[#6](-[#7])=[#7+])-[#6@@H](-[#7]-[#6](-[#7])=[#7+])-[#6@H](-[#8])-[#6@H]-1-[#8]
Chemistry rules
| Lipinski's RO5 | Veber | Pfizer's 3/75 |
|---|---|---|
External links
17754233
G0B
RNA-SM complexes
| PDB code | Deposition date | Reference publication |
|---|---|---|
| 2juk | Aug. 30, 2007 | Staple David W., Venditti Vincenzo, Niccolai Neri, Elson‐Schwab Lev, Tor Yitzhak, Butcher Samuel E.. 2008. Guanidinoneomycin B Recognition of an HIV‐1 RNA Helix ChemBioChem |
Physicochemical filters
| Descriptor | Lipinski's RO5 | Veber | Pfizer's 3/75 | |
|---|---|---|---|---|
| Compliance | ||||
| MW | 872.49 g/mol | |||
| HBA | 13 | |||
| HBD | 25 | |||
| HBA + HBD | ||||
| AlogP | -22.67 | |||
| TPSA | 578.83 | |||
| RB | 15 |