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SummaryGeometryRelated PDB entries

TTU

Summary
Name:[(1'R)-1'-(4-{[(3S)-1-ethylpyrrolidin-3-yl]oxy}phenyl)-6'-hydroxy-1',4'-dihydro-2'H-spiro[cyclopropane-1,3'-isoquinolin]-2'-yl](phenyl)methanone
Formula:C30 H32 N2 O3
Formal charge:0
Formula weight:468.587 Da
Component type:non-polymer

Chemical Identifiers

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

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01CCN1CCC(C1)Oc1ccc(cc1)C1c2ccc(O)cc2CC2(CC2)N1C(=O)c1ccccc1
InChIInChI1.06InChI=1S/C30H32N2O3/c1-2-31-17-14-26(20-31)35-25-11-8-21(9-12-25)28-27-13-10-24(33)18-23(27)19-30(15-16-30)32(28)29(34)22-6-4-3-5-7-22/h3-13,18,26,28,33H,2,14-17,19-20H2,1H3/t26-,28+/m0/s1
InChIKeyInChI1.06ZNNUGLAKMQMSSA-XTEPFMGCSA-N
SMILES_CANONICALCACTVS3.385CCN1CC[C@@H](C1)Oc2ccc(cc2)[C@H]3N(C(=O)c4ccccc4)C5(CC5)Cc6cc(O)ccc36
SMILESCACTVS3.385CCN1CC[CH](C1)Oc2ccc(cc2)[CH]3N(C(=O)c4ccccc4)C5(CC5)Cc6cc(O)ccc36
SMILES_CANONICALOpenEye OEToolkits2.0.7CCN1CC[C@@H](C1)Oc2ccc(cc2)[C@@H]3c4ccc(cc4CC5(N3C(=O)c6ccccc6)CC5)O
SMILESOpenEye OEToolkits2.0.7CCN1CCC(C1)Oc2ccc(cc2)C3c4ccc(cc4CC5(N3C(=O)c6ccccc6)CC5)O

225946

PDB entries from 2024-10-09

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