Compound PQ0
Identifiers
- Canonical SMILES:
NC1=Nc2[nH]cc(C#N)c2C(=O)N1
- IUPAC name:
2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
- InChi:
InChI=1S/C7H5N5O/c8-1-3-2-10-5-4(3)6(13)12-7(9)11-5/h2H,(H4,9,10,11,12,13)
- InChiKey:
FMKSMYDYKXQYRV-UHFFFAOYSA-N
- SMARTS:
[#7]-[#6]1:[#7]:[#6]2:[#7]:[#6]:[#6](-[#6]#[#7]):[#6]:2:[#6](=[#8]):[#7]:1
Chemistry rules
| Lipinski's RO5 | Veber | Pfizer's 3/75 |
|---|---|---|
External links
446357
CHEMBL577120
PQ0
DB03074
RNA-SM complexes
| PDB code | Deposition date | Reference publication |
|---|---|---|
| 3gca | Feb. 21, 2009 | Spitale Robert C., Torelli Andrew T., Krucinska Jolanta, Bandarian Vahe, Wedekind Joseph E.. 2009. The Structural Basis for Recognition of the PreQ0 Metabolite by an Unusually Small Riboswitch Aptamer Domain Journal of Biological Chemistry |
Physicochemical filters
| Descriptor | Lipinski's RO5 | Veber | Pfizer's 3/75 | |
|---|---|---|---|---|
| Compliance | ||||
| MW | 175.05 g/mol | |||
| HBA | 4 | |||
| HBD | 3 | |||
| HBA + HBD | ||||
| AlogP | -0.29 | |||
| TPSA | 111.35 | |||
| RB | 0 |