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SummaryGeometryRelated PDB entries

LF8

Summary
Name:(2S)-tert-butoxy[4-(4-chlorophenyl)-6-(3,4-dimethylphenyl)-2,5-dimethylpyridin-3-yl]ethanoic acid
Formula:C27 H30 Cl N O3
Formal charge:0
Formula weight:451.985 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01(2S)-tert-butoxy[4-(4-chlorophenyl)-6-(3,4-dimethylphenyl)-2,5-dimethylpyridin-3-yl]ethanoic acid
OpenEye OEToolkits1.7.6(2S)-2-[4-(4-chlorophenyl)-6-(3,4-dimethylphenyl)-2,5-dimethyl-pyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]ethanoic acid

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(O)C(OC(C)(C)C)c1c(c(c(nc1C)c2ccc(c(c2)C)C)C)c3ccc(Cl)cc3
InChIInChI1.03InChI=1S/C27H30ClNO3/c1-15-8-9-20(14-16(15)2)24-17(3)22(19-10-12-21(28)13-11-19)23(18(4)29-24)25(26(30)31)32-27(5,6)7/h8-14,25H,1-7H3,(H,30,31)/t25-/m0/s1
InChIKeyInChI1.03DQQCEFPUGHRAEE-VWLOTQADSA-N
SMILES_CANONICALCACTVS3.385Cc1ccc(cc1C)c2nc(C)c([C@H](OC(C)(C)C)C(O)=O)c(c2C)c3ccc(Cl)cc3
SMILESCACTVS3.385Cc1ccc(cc1C)c2nc(C)c([CH](OC(C)(C)C)C(O)=O)c(c2C)c3ccc(Cl)cc3
SMILES_CANONICALOpenEye OEToolkits1.7.6Cc1ccc(cc1C)c2c(c(c(c(n2)C)[C@@H](C(=O)O)OC(C)(C)C)c3ccc(cc3)Cl)C
SMILESOpenEye OEToolkits1.7.6Cc1ccc(cc1C)c2c(c(c(c(n2)C)C(C(=O)O)OC(C)(C)C)c3ccc(cc3)Cl)C

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PDB entries from 2025-12-24

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