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| Ligand Name: 1-[(3aR,7aR)-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-octahydro-1H-pyrrolo[2,3-c]pyridin-6-yl]prop-2-en-1-one |
| Ligand Type: non-polymer |
| Ligand ID: COVPDB369 |
PubChem:
118115537
|
Synonym(s):
- chembl4064018
- schembl16764713
- bdbm50501536
- rac-1-((3ar,7ar)-1-(7h-pyrrolo[2,3-d]pyrimidin-4-yl)hexahydro-1h-pyrrolo[2,3-c]pyridin-6(2h)-yl)prop-2-en-1-one
show 3 synonym(s)
|
| DrugBank: - |
ChEMBL: CHEMBL4064018 |
| Canonical SMILES: C=CC(=O)N(C1)CC[C@H]([C@H]12)CCN2c3ncnc(c34)[nH]cc4 |
| Standard InChI: InChI=1S/C16H19N5O/c1-2-14(22)20-7-4-11-5-8-21(13(11)9-20)16-12-3-6-17-15(12)18-10-19-16/h2-3,6,10-11,13H,1,4-5,7-9H2,(H,17,18,19)/t11-,13-/m0/s1 |
| Molecular Formula: C16H19N5O |
Mol. Weight: 297.15897 |
logP: 1.5711 |
| HBD: 1 | HBA: 4 |
| #Rotatable Bonds: 2 | TPSA: 65.12 |