Compound THG
Identifiers
- Canonical SMILES:
NC1=NC2=C(N[C@@H](CNc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)CN2)C(=O)N1
- IUPAC name:
N-{[4-({[(6S)-2-amino-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl]methyl}amino)phenyl]carbonyl}-L-glutamic acid - InChi:
InChI=1S/C19H23N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,11-12,21,23H,5-8H2,(H,24,29)(H,27,28)(H,31,32)(H4,20,22,25,26,30)/t11-,12-/m0/s1
- InChiKey:
MSTNYGQPCMXVAQ-RYUDHWBXSA-N
Chemistry rules
| Lipinski's RO5 | Veber | Pfizer's 3/75 |
|---|---|---|
External links
5289465
DB02031
RNA-SM complexes
| PDB code | Deposition date | Reference publication |
|---|---|---|
| 7wib | Jan. 3, 2022 | Xu Lilei, Xiao Yu, Zhang Jie, Fang Xianyang. . Structural insights into translation regulation by the THF-II riboswitch Nucleic Acids Research |
Physicochemical filters
| Descriptor | Lipinski's RO5 | Veber | Pfizer's 3/75 | |
|---|---|---|---|---|
| Compliance | ||||
| MW | 445.17 g/mol | |||
| HBA | 9 | |||
| HBD | 8 | |||
| HBA + HBD | ||||
| AlogP | -0.28 | |||
| TPSA | 211.56 | |||
| RB | 9 |