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SummaryGeometryRelated PDB entries

GEI

Summary
Name:(2S)-tert-butoxy[4-(4,4-dimethylpiperidin-1-yl)-5-{4-[2-(4-fluorophenyl)ethoxy]phenyl}-2,6-dimethylpyridin-3-yl]acetic acid
Formula:C34 H43 F N2 O4
Formal charge:0
Formula weight:562.715 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs12.01(2S)-tert-butoxy[4-(4,4-dimethylpiperidin-1-yl)-5-{4-[2-(4-fluorophenyl)ethoxy]phenyl}-2,6-dimethylpyridin-3-yl]acetic acid
OpenEye OEToolkits2.0.7(2~{S})-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2,6-dimethyl-pyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]ethanoic acid

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01Fc1ccc(cc1)CCOc1ccc(cc1)c1c(c(c(C)nc1C)C(OC(C)(C)C)C(=O)O)N1CCC(C)(C)CC1
InChIInChI1.03InChI=1S/C34H43FN2O4/c1-22-28(25-10-14-27(15-11-25)40-21-16-24-8-12-26(35)13-9-24)30(37-19-17-34(6,7)18-20-37)29(23(2)36-22)31(32(38)39)41-33(3,4)5/h8-15,31H,16-21H2,1-7H3,(H,38,39)/t31-/m0/s1
InChIKeyInChI1.03LISBHANFFRGXOI-HKBQPEDESA-N
SMILES_CANONICALCACTVS3.385Cc1nc(C)c(c2ccc(OCCc3ccc(F)cc3)cc2)c(N4CCC(C)(C)CC4)c1[C@H](OC(C)(C)C)C(O)=O
SMILESCACTVS3.385Cc1nc(C)c(c2ccc(OCCc3ccc(F)cc3)cc2)c(N4CCC(C)(C)CC4)c1[CH](OC(C)(C)C)C(O)=O
SMILES_CANONICALOpenEye OEToolkits2.0.7Cc1c(c(c(c(n1)C)[C@@H](C(=O)O)OC(C)(C)C)N2CCC(CC2)(C)C)c3ccc(cc3)OCCc4ccc(cc4)F
SMILESOpenEye OEToolkits2.0.7Cc1c(c(c(c(n1)C)C(C(=O)O)OC(C)(C)C)N2CCC(CC2)(C)C)c3ccc(cc3)OCCc4ccc(cc4)F

222415

數據於2024-07-10公開中

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