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SummaryGeometryRelated PDB entries

O6D

Summary
Name:(2S)-2-{[4-(3-amino-4-methylphenyl)-6-methylpyrimidin-2-yl]oxy}-3-methoxy-3,3-diphenylpropanoic acid
Formula:C28 H27 N3 O4
Formal charge:0
Formula weight:469.532 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01(2S)-2-{[4-(3-amino-4-methylphenyl)-6-methylpyrimidin-2-yl]oxy}-3-methoxy-3,3-diphenylpropanoic acid
OpenEye OEToolkits2.0.7(2~{S})-2-[4-(3-azanyl-4-methyl-phenyl)-6-methyl-pyrimidin-2-yl]oxy-3-methoxy-3,3-diphenyl-propanoic acid

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01c1(N)c(ccc(c1)c2cc(C)nc(n2)OC(C(O)=O)C(OC)(c3ccccc3)c4ccccc4)C
InChIInChI1.03InChI=1S/C28H27N3O4/c1-18-14-15-20(17-23(18)29)24-16-19(2)30-27(31-24)35-25(26(32)33)28(34-3,21-10-6-4-7-11-21)22-12-8-5-9-13-22/h4-17,25H,29H2,1-3H3,(H,32,33)/t25-/m1/s1
InChIKeyInChI1.03GDPBXJYDHBGQBK-RUZDIDTESA-N
SMILES_CANONICALCACTVS3.385COC([C@H](Oc1nc(C)cc(n1)c2ccc(C)c(N)c2)C(O)=O)(c3ccccc3)c4ccccc4
SMILESCACTVS3.385COC([CH](Oc1nc(C)cc(n1)c2ccc(C)c(N)c2)C(O)=O)(c3ccccc3)c4ccccc4
SMILES_CANONICALOpenEye OEToolkits2.0.7Cc1ccc(cc1N)c2cc(nc(n2)O[C@H](C(=O)O)C(c3ccccc3)(c4ccccc4)OC)C
SMILESOpenEye OEToolkits2.0.7Cc1ccc(cc1N)c2cc(nc(n2)OC(C(=O)O)C(c3ccccc3)(c4ccccc4)OC)C

219869

PDB entries from 2024-05-15

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