Compound NAI
Identifiers
- Canonical SMILES:
NC(=O)C1=CN(C=CC1)[C@@H]2O[C@H](CO[P@@](O)(=O)O[P@](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O
- InChi:
InChI=1S/C21H29N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1,3-4,7-8,10-11,13-16,20-21,29-32H,2,5-6H2,(H2,23,33)(H,34,35)(H,36,37)(H2,22,24,25)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
- InChiKey:
BOPGDPNILDQYTO-NNYOXOHSSA-N
- SMARTS:
[#7]-[#6](=[#8])-[#6]1=[#6]-[#7](-[#6]=[#6]-[#6]-1)-[#6@@H]1-[#8]-[#6@H](-[#6]-[#8]-[#15@@](-[#8])(=[#8])-[#8]-[#15@](-[#8])(=[#8])-[#8]-[#6]-[#6@H]2-[#8]-[#6@H](-[#6@H](-[#8])-[#6@@H]-2-[#8])-[#7]2:[#6]:[#7]:[#6]3:[#6](-[#7]):[#7]:[#6]:[#7]:[#6]:2:3)-[#6@@H](-[#8])-[#6@H]-1-[#8]
Chemistry rules
| Lipinski's RO5 | Veber | Pfizer's 3/75 |
|---|---|---|
External links
439153
NAI
DB00157
RNA-SM complexes
| PDB code | Deposition date | Reference publication |
|---|---|---|
| 6tf0 | Nov. 12, 2019 | Huang Lin, Wang Jia, Lilley David M.J.. 2020. Structure and ligand binding of the ADP-binding domain of the NAD+ riboswitch RNA |
Physicochemical filters
| Descriptor | Lipinski's RO5 | Veber | Pfizer's 3/75 | |
|---|---|---|---|---|
| Compliance | ||||
| MW | 665.13 g/mol | |||
| HBA | 17 | |||
| HBD | 8 | |||
| HBA + HBD | ||||
| AlogP | -2.69 | |||
| TPSA | 317.62 | |||
| RB | 11 |