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Summary Geometry Related PDB entries

6LM

Summary

Name:	(3S,4E)-5-[(1R,5R,8S)-8-hydroxy-1,5-dimethyl-3-oxo-6-oxabicyclo[3.2.1]octan-8-yl]-3-methylpent-4-enoic acid
Formula:	C15 H22 O5
Formal charge:	0
Formula weight:	282.332 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(3S,4E)-5-[(1R,5R,8S)-8-hydroxy-1,5-dimethyl-3-oxo-6-oxabicyclo[3.2.1]octan-8-yl]-3-methylpent-4-enoic acid
OpenEye OEToolkits	2.0.4	(~{E},3~{S})-5-[(1~{R},5~{R},8~{S})-1,5-dimethyl-8-oxidanyl-3-oxidanylidene-6-oxabicyclo[3.2.1]octan-8-yl]-3-methyl-pent-4-enoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C12(COC(C)(C1([C@H]=CC(C)CC(O)=O)O)CC(C2)=O)C
InChI	InChI	1.03	InChI=1S/C15H22O5/c1-10(6-12(17)18)4-5-15(19)13(2)7-11(16)8-14(15,3)20-9-13/h4-5,10,19H,6-9H2,1-3H3,(H,17,18)/b5-4+/t10-,13-,14-,15+/m1/s1
InChIKey	InChI	1.03	GUHARHDZDIMRCB-UXXKCKHWSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@@H](CC(O)=O)\C=C\[C@]1(O)[C@@]2(C)CO[C@]1(C)CC(=O)C2
SMILES	CACTVS	3.385	C[CH](CC(O)=O)C=C[C]1(O)[C]2(C)CO[C]1(C)CC(=O)C2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.4	C[C@@H](CC(=O)O)/C=C/[C@@]1([C@@]2(CC(=O)C[C@]1(OC2)C)C)O
SMILES	OpenEye OEToolkits	2.0.4	CC(CC(=O)O)C=CC1(C2(CC(=O)CC1(OC2)C)C)O

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