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SummaryGeometryRelated PDB entries

IYM

Summary
Name:[(1S)-7-ethoxy-6-methoxy-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3,4-dihydro-1H-isoquinolin-2-yl]-morpholin-4-yl-methanone
Formula:C28 H35 N3 O5
Formal charge:0
Formula weight:493.595 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.7[(1~{S})-7-ethoxy-6-methoxy-1-[2-(5-methoxy-1~{H}-indol-3-yl)ethyl]-3,4-dihydro-1~{H}-isoquinolin-2-yl]-morpholin-4-yl-methanone

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.06InChI=1S/C28H35N3O5/c1-4-36-27-17-23-19(15-26(27)34-3)9-10-31(28(32)30-11-13-35-14-12-30)25(23)8-5-20-18-29-24-7-6-21(33-2)16-22(20)24/h6-7,15-18,25,29H,4-5,8-14H2,1-3H3/t25-/m0/s1
InChIKeyInChI1.06LDKWYCXARVLWDX-VWLOTQADSA-N
SMILES_CANONICALCACTVS3.385CCOc1cc2[C@H](CCc3c[nH]c4ccc(OC)cc34)N(CCc2cc1OC)C(=O)N5CCOCC5
SMILESCACTVS3.385CCOc1cc2[CH](CCc3c[nH]c4ccc(OC)cc34)N(CCc2cc1OC)C(=O)N5CCOCC5
SMILES_CANONICALOpenEye OEToolkits2.0.7CCOc1cc2c(cc1OC)CCN([C@H]2CCc3c[nH]c4c3cc(cc4)OC)C(=O)N5CCOCC5
SMILESOpenEye OEToolkits2.0.7CCOc1cc2c(cc1OC)CCN(C2CCc3c[nH]c4c3cc(cc4)OC)C(=O)N5CCOCC5

220113

PDB entries from 2024-05-22

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