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Summary Geometry Related PDB entries

A1L6P

Summary

Name:	[(2~{S},3~{R})-2-methyl-3-[(2~{S},5~{R})-2-methyl-5-[(2~{S})-2,5,5-trimethyloxolan-2-yl]oxolan-2-yl]-3-oxidanyl-propyl] hexanoate
Formula:	C22 H40 O5
Formal charge:	0
Formula weight:	384.55 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	[(2~{S},3~{R})-2-methyl-3-[(2~{S},5~{R})-2-methyl-5-[(2~{S})-2,5,5-trimethyloxolan-2-yl]oxolan-2-yl]-3-oxidanyl-propyl] hexanoate

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C22H40O5/c1-7-8-9-10-18(23)25-15-16(2)19(24)22(6)12-11-17(26-22)21(5)14-13-20(3,4)27-21/h16-17,19,24H,7-15H2,1-6H3/t16-,17+,19+,21+,22+/m1/s1
InChIKey	InChI	1.06	WEWKCWFBYOEHQB-ZUCBFVJTSA-N
SMILES_CANONICAL	CACTVS	3.385	CCCCCC(=O)OC[C@H](C)[C@@H](O)[C@]1(C)CC[C@@H](O1)[C@]2(C)CCC(C)(C)O2
SMILES	CACTVS	3.385	CCCCCC(=O)OC[CH](C)[CH](O)[C]1(C)CC[CH](O1)[C]2(C)CCC(C)(C)O2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCCCCC(=O)OC[C@H](C)[C@H]([C@@]1(CC[C@@H](O1)[C@@]2(CCC(O2)(C)C)C)C)O
SMILES	OpenEye OEToolkits	2.0.7	CCCCCC(=O)OCC(C)C(C1(CCC(O1)C2(CCC(O2)(C)C)C)C)O

250835

PDB entries from 2026-03-18

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