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O11

Summary
Name:(2S)-3-{4-[3-(4-{[(2R)-2-hydroxy-3,3-dimethylbutyl]oxy}phenyl)pentan-3-yl]phenoxy}propane-1,2-diol
Formula:C26 H38 O5
Formal charge:0
Formula weight:430.577 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01(2S)-3-{4-[3-(4-{[(2R)-2-hydroxy-3,3-dimethylbutyl]oxy}phenyl)pentan-3-yl]phenoxy}propane-1,2-diol
OpenEye OEToolkits1.7.6(2S)-3-[4-[3-[4-[(2R)-3,3-dimethyl-2-oxidanyl-butoxy]phenyl]pentan-3-yl]phenoxy]propane-1,2-diol

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O(c1ccc(cc1)C(c2ccc(OCC(O)C(C)(C)C)cc2)(CC)CC)CC(O)CO
InChIInChI1.03InChI=1S/C26H38O5/c1-6-26(7-2,19-8-12-22(13-9-19)30-17-21(28)16-27)20-10-14-23(15-11-20)31-18-24(29)25(3,4)5/h8-15,21,24,27-29H,6-7,16-18H2,1-5H3/t21-,24-/m0/s1
InChIKeyInChI1.03HPEKDMRENBLBLH-URXFXBBRSA-N
SMILES_CANONICALCACTVS3.370CCC(CC)(c1ccc(OC[C@@H](O)CO)cc1)c2ccc(OC[C@H](O)C(C)(C)C)cc2
SMILESCACTVS3.370CCC(CC)(c1ccc(OC[CH](O)CO)cc1)c2ccc(OC[CH](O)C(C)(C)C)cc2
SMILES_CANONICALOpenEye OEToolkits1.7.6CCC(CC)(c1ccc(cc1)OC[C@H](CO)O)c2ccc(cc2)OC[C@@H](C(C)(C)C)O
SMILESOpenEye OEToolkits1.7.6CCC(CC)(c1ccc(cc1)OCC(CO)O)c2ccc(cc2)OCC(C(C)(C)C)O

219869

PDB entries from 2024-05-15

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