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SummaryGeometryRelated PDB entries

TWF

Summary
Name:[(1'R)-1'-{4-[2-(ethylamino)ethoxy]phenyl}-6'-hydroxy-1',4'-dihydro-2'H-spiro[cyclopropane-1,3'-isoquinolin]-2'-yl](phenyl)methanone
Formula:C28 H30 N2 O3
Formal charge:0
Formula weight:442.549 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs12.01[(1'R)-1'-{4-[2-(ethylamino)ethoxy]phenyl}-6'-hydroxy-1',4'-dihydro-2'H-spiro[cyclopropane-1,3'-isoquinolin]-2'-yl](phenyl)methanone
OpenEye OEToolkits2.0.7[(1~{R})-1-[4-[2-(ethylamino)ethoxy]phenyl]-6-oxidanyl-spiro[1,4-dihydroisoquinoline-3,1'-cyclopropane]-2-yl]-phenyl-methanone

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01CCNCCOc1ccc(cc1)C1c2ccc(O)cc2CC2(CC2)N1C(=O)c1ccccc1
InChIInChI1.06InChI=1S/C28H30N2O3/c1-2-29-16-17-33-24-11-8-20(9-12-24)26-25-13-10-23(31)18-22(25)19-28(14-15-28)30(26)27(32)21-6-4-3-5-7-21/h3-13,18,26,29,31H,2,14-17,19H2,1H3/t26-/m1/s1
InChIKeyInChI1.06MSGSRDMXJDRAEG-AREMUKBSSA-N
SMILES_CANONICALCACTVS3.385CCNCCOc1ccc(cc1)[C@H]2N(C(=O)c3ccccc3)C4(CC4)Cc5cc(O)ccc25
SMILESCACTVS3.385CCNCCOc1ccc(cc1)[CH]2N(C(=O)c3ccccc3)C4(CC4)Cc5cc(O)ccc25
SMILES_CANONICALOpenEye OEToolkits2.0.7CCNCCOc1ccc(cc1)[C@@H]2c3ccc(cc3CC4(N2C(=O)c5ccccc5)CC4)O
SMILESOpenEye OEToolkits2.0.7CCNCCOc1ccc(cc1)C2c3ccc(cc3CC4(N2C(=O)c5ccccc5)CC4)O

223532

건을2024-08-07부터공개중

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