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SummaryGeometryRelated PDB entries

TU9

Summary
Name:[(1'R)-1'-(4-{[(3R)-1-ethylpyrrolidin-3-yl]methoxy}phenyl)-6'-hydroxy-1',4'-dihydro-2'H-spiro[cyclopropane-1,3'-isoquinolin]-2'-yl](phenyl)methanone
Formula:C31 H34 N2 O3
Formal charge:0
Formula weight:482.613 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs12.01[(1'R)-1'-(4-{[(3R)-1-ethylpyrrolidin-3-yl]methoxy}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-[[(3~{R})-1-ethylpyrrolidin-3-yl]methoxy]phenyl]-6-oxidanyl-spiro[1,4-dihydroisoquinoline-3,1'-cyclopropane]-2-yl]-phenyl-methanone

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01CCN1CCC(C1)COc1ccc(cc1)C1c2ccc(O)cc2CC2(CC2)N1C(=O)c1ccccc1
InChIInChI1.06InChI=1S/C31H34N2O3/c1-2-32-17-14-22(20-32)21-36-27-11-8-23(9-12-27)29-28-13-10-26(34)18-25(28)19-31(15-16-31)33(29)30(35)24-6-4-3-5-7-24/h3-13,18,22,29,34H,2,14-17,19-21H2,1H3/t22-,29-/m1/s1
InChIKeyInChI1.06HBXPPLITOLIFRU-KPURRNSFSA-N
SMILES_CANONICALCACTVS3.385CCN1CC[C@@H](COc2ccc(cc2)[C@H]3N(C(=O)c4ccccc4)C5(CC5)Cc6cc(O)ccc36)C1
SMILESCACTVS3.385CCN1CC[CH](COc2ccc(cc2)[CH]3N(C(=O)c4ccccc4)C5(CC5)Cc6cc(O)ccc36)C1
SMILES_CANONICALOpenEye OEToolkits2.0.7CCN1CC[C@H](C1)COc2ccc(cc2)[C@@H]3c4ccc(cc4CC5(N3C(=O)c6ccccc6)CC5)O
SMILESOpenEye OEToolkits2.0.7CCN1CCC(C1)COc2ccc(cc2)C3c4ccc(cc4CC5(N3C(=O)c6ccccc6)CC5)O

223532

PDB entries from 2024-08-07

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