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Summary Geometry Related PDB entries

W12

Summary

Name:	(2S)-3-{4-[4-(4-{[(2R)-2-hydroxy-3,3-dimethylbutyl]oxy}phenyl)heptan-4-yl]phenoxy}propane-1,2-diol
Formula:	C28 H42 O5
Formal charge:	0
Formula weight:	458.63 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(2S)-3-{4-[4-(4-{[(2R)-2-hydroxy-3,3-dimethylbutyl]oxy}phenyl)heptan-4-yl]phenoxy}propane-1,2-diol
OpenEye OEToolkits	1.7.6	(2S)-3-[4-[4-[4-[(2R)-3,3-dimethyl-2-oxidanyl-butoxy]phenyl]heptan-4-yl]phenoxy]propane-1,2-diol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O(c1ccc(cc1)C(c2ccc(OCC(O)C(C)(C)C)cc2)(CCC)CCC)CC(O)CO
InChI	InChI	1.03	InChI=1S/C28H42O5/c1-6-16-28(17-7-2,21-8-12-24(13-9-21)32-19-23(30)18-29)22-10-14-25(15-11-22)33-20-26(31)27(3,4)5/h8-15,23,26,29-31H,6-7,16-20H2,1-5H3/t23-,26-/m0/s1
InChIKey	InChI	1.03	PJASVJJQJUYPCG-OZXSUGGESA-N
SMILES_CANONICAL	CACTVS	3.370	CCCC(CCC)(c1ccc(OC[C@@H](O)CO)cc1)c2ccc(OC[C@H](O)C(C)(C)C)cc2
SMILES	CACTVS	3.370	CCCC(CCC)(c1ccc(OC[CH](O)CO)cc1)c2ccc(OC[CH](O)C(C)(C)C)cc2
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	CCCC(CCC)(c1ccc(cc1)OC[C@H](CO)O)c2ccc(cc2)OC[C@@H](C(C)(C)C)O
SMILES	OpenEye OEToolkits	1.7.6	CCCC(CCC)(c1ccc(cc1)OCC(CO)O)c2ccc(cc2)OCC(C(C)(C)C)O

222415

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