DHβE   

GtoPdb Ligand ID: 4006

Synonyms: dihydro-β-erythroidine
Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 4
Hydrogen bond donors 0
Rotatable bonds 1
Topological polar surface area 38.77
Molecular weight 275.15
XLogP -0.52
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES COC1CC=C2C3(C1)N(CC2)CCC1=C3CC(=O)OC1
Isomeric SMILES CO[C@H]1CC=C2[C@]3(C1)N(CC2)CCC1=C3CC(=O)OC1
InChI InChI=1S/C16H21NO3/c1-19-13-3-2-12-5-7-17-6-4-11-10-20-15(18)8-14(11)16(12,17)9-13/h2,13H,3-10H2,1H3/t13-,16-/m0/s1
InChI Key ALSKYCOJJPXPFS-BBRMVZONSA-N
Classification
Compound class Synthetic organic
IUPAC Name
(1S,16S)-16-methoxy-5-oxa-10-azatetracyclo[8.7.0.0^{1,13}.0^{2,7}]heptadeca-2(7),13-dien-4-one
Synonyms
dihydro-β-erythroidine
Database Links
ChEMBL Ligand CHEMBL293950
GtoPdb PubChem SID 178100832
PubChem CID 31762
RCSB PDB Ligand IZN
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