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AJL

Summary
Name:(1S)-1-[(1H-indol-3-yl)methyl]-6,7-dimethoxy-3,4-dihydroisoquinoline-2(1H)-carbaldehyde
Formula:C21 H22 N2 O3
Formal charge:0
Formula weight:350.411 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01(1S)-1-[(1H-indol-3-yl)methyl]-6,7-dimethoxy-3,4-dihydroisoquinoline-2(1H)-carbaldehyde
OpenEye OEToolkits2.0.6(1~{S})-1-(1~{H}-indol-3-ylmethyl)-6,7-dimethoxy-3,4-dihydro-1~{H}-isoquinoline-2-carbaldehyde

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01c2c1C(N(CCc1cc(c2OC)OC)C=O)Cc3cnc4ccccc34
InChIInChI1.03InChI=1S/C21H22N2O3/c1-25-20-10-14-7-8-23(13-24)19(17(14)11-21(20)26-2)9-15-12-22-18-6-4-3-5-16(15)18/h3-6,10-13,19,22H,7-9H2,1-2H3/t19-/m0/s1
InChIKeyInChI1.03KJLYODHJNMBXRK-IBGZPJMESA-N
SMILES_CANONICALCACTVS3.385COc1cc2CCN(C=O)[C@@H](Cc3c[nH]c4ccccc34)c2cc1OC
SMILESCACTVS3.385COc1cc2CCN(C=O)[CH](Cc3c[nH]c4ccccc34)c2cc1OC
SMILES_CANONICALOpenEye OEToolkits2.0.6COc1cc2c(cc1OC)[C@@H](N(CC2)C=O)Cc3c[nH]c4c3cccc4
SMILESOpenEye OEToolkits2.0.6COc1cc2c(cc1OC)C(N(CC2)C=O)Cc3c[nH]c4c3cccc4

224931

PDB entries from 2024-09-11

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