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Summary Geometry Related PDB entries

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Summary

Name:	2,6-anhydro-4,5-O-[(1R)-1-carboxyethylidene]-3-deoxy-L-threo-hex-2-enonic acid
Formula:	C9 H10 O7
Formal charge:	0
Formula weight:	230.171 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2,6-anhydro-4,5-O-[(1R)-1-carboxyethylidene]-3-deoxy-L-threo-hex-2-enonic acid
OpenEye OEToolkits	2.0.6	(2~{R},3~{a}~{S},7~{a}~{S})-2-methyl-4,7~{a}-dihydro-3~{a}~{H}-[1,3]dioxolo[4,5-c]pyran-2,6-dicarboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)C1(OC2C(O1)C=C(C(=O)O)OC2)C
InChI	InChI	1.03	InChI=1S/C9H10O7/c1-9(8(12)13)15-4-2-5(7(10)11)14-3-6(4)16-9/h2,4,6H,3H2,1H3,(H,10,11)(H,12,13)/t4-,6-,9+/m0/s1
InChIKey	InChI	1.03	ILHRGDJLAZPQBR-QKVARQBESA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@@]1(O[C@H]2COC(=C[C@@H]2O1)C(O)=O)C(O)=O
SMILES	CACTVS	3.385	C[C]1(O[CH]2COC(=C[CH]2O1)C(O)=O)C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	C[C@@]1(O[C@H]2COC(=C[C@@H]2O1)C(=O)O)C(=O)O
SMILES	OpenEye OEToolkits	2.0.6	CC1(OC2COC(=CC2O1)C(=O)O)C(=O)O

221371

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