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SummaryGeometryRelated PDB entries

TXK

Summary
Name:[(1'R)-6'-hydroxy-1'-(4-{2-[(3R)-1-propylpyrrolidin-3-yl]ethyl}phenyl)-1',4'-dihydro-2'H-spiro[cyclopropane-1,3'-isoquinolin]-2'-yl](phenyl)methanone
Formula:C33 H38 N2 O2
Formal charge:0
Formula weight:494.667 Da
Component type:non-polymer

Chemical Identifiers

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

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01CCCN1CCC(C1)CCc1ccc(cc1)C1c2ccc(O)cc2CC2(CC2)N1C(=O)c1ccccc1
InChIInChI1.06InChI=1S/C33H38N2O2/c1-2-19-34-20-16-25(23-34)9-8-24-10-12-26(13-11-24)31-30-15-14-29(36)21-28(30)22-33(17-18-33)35(31)32(37)27-6-4-3-5-7-27/h3-7,10-15,21,25,31,36H,2,8-9,16-20,22-23H2,1H3/t25-,31-/m1/s1
InChIKeyInChI1.06CYCOQNCXAFIALC-OOWIMERYSA-N
SMILES_CANONICALCACTVS3.385CCCN1CC[C@@H](CCc2ccc(cc2)[C@H]3N(C(=O)c4ccccc4)C5(CC5)Cc6cc(O)ccc36)C1
SMILESCACTVS3.385CCCN1CC[CH](CCc2ccc(cc2)[CH]3N(C(=O)c4ccccc4)C5(CC5)Cc6cc(O)ccc36)C1
SMILES_CANONICALOpenEye OEToolkits2.0.7CCCN1CC[C@H](C1)CCc2ccc(cc2)[C@@H]3c4ccc(cc4CC5(N3C(=O)c6ccccc6)CC5)O
SMILESOpenEye OEToolkits2.0.7CCCN1CCC(C1)CCc2ccc(cc2)C3c4ccc(cc4CC5(N3C(=O)c6ccccc6)CC5)O

223532

数据于2024-08-07公开中

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