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SummaryGeometryRelated PDB entries

SDZ

Summary
Name:1-[2-HYDROXY-3-(4-CYCLOHEXYL-PHENOXY)-PROPYL]-4-(2-PYRIDYL)-PIPERAZINE
Formula:C24 H33 N3 O2
Formal charge:0
Formula weight:395.538 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs10.04(2S)-1-(4-cyclohexylphenoxy)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol
OpenEye OEToolkits1.5.0(2S)-1-(4-cyclohexylphenoxy)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04OC(CN2CCN(c1ncccc1)CC2)COc3ccc(cc3)C4CCCCC4
SMILES_CANONICALCACTVS3.341O[C@H](COc1ccc(cc1)C2CCCCC2)CN3CCN(CC3)c4ccccn4
SMILESCACTVS3.341O[CH](COc1ccc(cc1)C2CCCCC2)CN3CCN(CC3)c4ccccn4
SMILES_CANONICALOpenEye OEToolkits1.5.0c1ccnc(c1)N2CCN(CC2)C[C@@H](COc3ccc(cc3)C4CCCCC4)O
SMILESOpenEye OEToolkits1.5.0c1ccnc(c1)N2CCN(CC2)CC(COc3ccc(cc3)C4CCCCC4)O
InChIInChI1.03InChI=1S/C24H33N3O2/c28-22(18-26-14-16-27(17-15-26)24-8-4-5-13-25-24)19-29-23-11-9-21(10-12-23)20-6-2-1-3-7-20/h4-5,8-13,20,22,28H,1-3,6-7,14-19H2/t22-/m0/s1
InChIKeyInChI1.03BZJHCQBNFUNZPJ-QFIPXVFZSA-N

222415

건을2024-07-10부터공개중

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