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Summary Geometry Related PDB entries

DS2

Summary

Name:	{4-[3-(4-{[(2R)-2-hydroxy-3,3-dimethylbutyl]oxy}-3-methylphenyl)pentan-3-yl]-2-methylphenoxy}acetic acid
Formula:	C27 H38 O5
Formal charge:	0
Formula weight:	442.588 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	{4-[3-(4-{[(2R)-2-hydroxy-3,3-dimethylbutyl]oxy}-3-methylphenyl)pentan-3-yl]-2-methylphenoxy}acetic acid
OpenEye OEToolkits	1.7.2	2-[4-[3-[4-[(2R)-3,3-dimethyl-2-oxidanyl-butoxy]-3-methyl-phenyl]pentan-3-yl]-2-methyl-phenoxy]ethanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)COc1ccc(cc1C)C(c2ccc(OCC(O)C(C)(C)C)c(c2)C)(CC)CC
InChI	InChI	1.03	InChI=1S/C27H38O5/c1-8-27(9-2,21-11-13-23(19(4)15-21)32-17-25(29)30)20-10-12-22(18(3)14-20)31-16-24(28)26(5,6)7/h10-15,24,28H,8-9,16-17H2,1-7H3,(H,29,30)/t24-/m0/s1
InChIKey	InChI	1.03	PMGXXWMCGADHQY-DEOSSOPVSA-N
SMILES_CANONICAL	CACTVS	3.370	CCC(CC)(c1ccc(OC[C@H](O)C(C)(C)C)c(C)c1)c2ccc(OCC(O)=O)c(C)c2
SMILES	CACTVS	3.370	CCC(CC)(c1ccc(OC[CH](O)C(C)(C)C)c(C)c1)c2ccc(OCC(O)=O)c(C)c2
SMILES_CANONICAL	OpenEye OEToolkits	1.7.2	CCC(CC)(c1ccc(c(c1)C)OC[C@@H](C(C)(C)C)O)c2ccc(c(c2)C)OCC(=O)O
SMILES	OpenEye OEToolkits	1.7.2	CCC(CC)(c1ccc(c(c1)C)OCC(C(C)(C)C)O)c2ccc(c(c2)C)OCC(=O)O

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