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KPT

Summary
Name:6,7-dihydro[1,3]dioxolo[4,5-g][1,3]dioxolo[7,8]isoquino[3,2-a]isoquinolin-5-ium
Synonyms:Coptisine
Formula:C19 H14 N O4
Formal charge:1
Formula weight:320.319 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.016,7-dihydro[1,3]dioxolo[4,5-g][1,3]dioxolo[7,8]isoquino[3,2-a]isoquinolin-5-ium

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O1c3c(OC1)c2c[n+]6c(cc2cc3)c5cc4OCOc4cc5CC6
InChIInChI1.03InChI=1S/C19H14NO4/c1-2-16-19(24-10-21-16)14-8-20-4-3-12-6-17-18(23-9-22-17)7-13(12)15(20)5-11(1)14/h1-2,5-8H,3-4,9-10H2/q+1
InChIKeyInChI1.03XYHOBCMEDLZUMP-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.370C1Oc2cc3CC[n+]4cc5c6OCOc6ccc5cc4c3cc2O1
SMILESCACTVS3.370C1Oc2cc3CC[n+]4cc5c6OCOc6ccc5cc4c3cc2O1
SMILES_CANONICALOpenEye OEToolkits1.7.6c1cc2c(c3c1cc-4[n+](c3)CCc5c4cc6c(c5)OCO6)OCO2
SMILESOpenEye OEToolkits1.7.6c1cc2c(c3c1cc-4[n+](c3)CCc5c4cc6c(c5)OCO6)OCO2

218853

PDB entries from 2024-04-24

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