cytisine   

GtoPdb Ligand ID: 5347

Synonyms: cytisin
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 2
Hydrogen bond donors 1
Rotatable bonds 0
Topological polar surface area 34.03
Molecular weight 190.11
XLogP 1.25
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES O=c1cccc2n1CC1CNCC2C1
Isomeric SMILES O=c1cccc2n1C[C@@H]1CNC[C@H]2C1
InChI InChI=1S/C11H14N2O/c14-11-3-1-2-10-9-4-8(5-12-6-9)7-13(10)11/h1-3,8-9,12H,4-7H2/t8-,9+/m0/s1
InChI Key ANJTVLIZGCUXLD-DTWKUNHWSA-N
Classification
Compound class Natural product or derivative
IUPAC Name
(1R,9S)-7,11-diazatricyclo[7.3.1.0^{2,7}]trideca-2,4-dien-6-one
Synonyms
cytisin
Database Links
CAS Registry No. 485-35-8
ChEBI CHEBI:4055
ChEMBL Ligand CHEMBL497939
DrugCentral Ligand 5217
GtoPdb PubChem SID 178102009
PubChem CID 10235
RCSB PDB Ligand C5E
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Wikipedia Cytisine

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Tocris
(-)-Cytisine
Cat. No. 1390