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H68

Summary
Name:Tetrahydrocolumbamine
Formula:C20 H23 N O4
Formal charge:0
Formula weight:341.401 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.6(13~{a}~{S})-3,9,10-trimethoxy-6,8,13,13~{a}-tetrahydro-5~{H}-isoquinolino[2,1-b]isoquinolin-2-ol

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.03InChI=1S/C20H23NO4/c1-23-18-5-4-12-8-16-14-10-17(22)19(24-2)9-13(14)6-7-21(16)11-15(12)20(18)25-3/h4-5,9-10,16,22H,6-8,11H2,1-3H3/t16-/m0/s1
InChIKeyInChI1.03KDFKJOFJHSVROC-INIZCTEOSA-N
SMILES_CANONICALCACTVS3.385COc1cc2CCN3Cc4c(C[C@H]3c2cc1O)ccc(OC)c4OC
SMILESCACTVS3.385COc1cc2CCN3Cc4c(C[CH]3c2cc1O)ccc(OC)c4OC
SMILES_CANONICALOpenEye OEToolkits2.0.6COc1ccc2c(c1OC)CN3CCc4cc(c(cc4[C@@H]3C2)O)OC
SMILESOpenEye OEToolkits2.0.6COc1ccc2c(c1OC)CN3CCc4cc(c(cc4C3C2)O)OC

218196

PDB entries from 2024-04-10

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