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SummaryGeometryRelated PDB entries

YR4

Summary
Name:(2R)-2-{4-[3-(4-{[(2R)-2-hydroxy-3,3-dimethylbutyl]oxy}-3-methylphenyl)pentan-3-yl]-2-methylphenoxy}butane-1,4-diol
Formula:C29 H44 O5
Formal charge:0
Formula weight:472.657 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01(2R)-2-{4-[3-(4-{[(2R)-2-hydroxy-3,3-dimethylbutyl]oxy}-3-methylphenyl)pentan-3-yl]-2-methylphenoxy}butane-1,4-diol
OpenEye OEToolkits1.7.0(2R)-2-[4-[3-[4-[(2R)-2-hydroxy-3,3-dimethyl-butoxy]-3-methyl-phenyl]pentan-3-yl]-2-methyl-phenoxy]butane-1,4-diol

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O(c1ccc(cc1C)C(c2ccc(OCC(O)C(C)(C)C)c(c2)C)(CC)CC)C(CO)CCO
SMILES_CANONICALCACTVS3.370CCC(CC)(c1ccc(OC[C@H](O)C(C)(C)C)c(C)c1)c2ccc(O[C@@H](CO)CCO)c(C)c2
SMILESCACTVS3.370CCC(CC)(c1ccc(OC[CH](O)C(C)(C)C)c(C)c1)c2ccc(O[CH](CO)CCO)c(C)c2
SMILES_CANONICALOpenEye OEToolkits1.7.0CCC(CC)(c1ccc(c(c1)C)OC[C@@H](C(C)(C)C)O)c2ccc(c(c2)C)O[C@H](CCO)CO
SMILESOpenEye OEToolkits1.7.0CCC(CC)(c1ccc(c(c1)C)OCC(C(C)(C)C)O)c2ccc(c(c2)C)OC(CCO)CO
InChIInChI1.03InChI=1S/C29H44O5/c1-8-29(9-2,23-11-13-26(21(4)17-23)34-24(18-31)14-15-30)22-10-12-25(20(3)16-22)33-19-27(32)28(5,6)7/h10-13,16-17,24,27,30-32H,8-9,14-15,18-19H2,1-7H3/t24-,27+/m1/s1
InChIKeyInChI1.03DKNLNQKPISQAEP-SQHAQQRYSA-N

223532

PDB entries from 2024-08-07

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