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Summary Geometry Related PDB entries

LCD

Summary

Name:	{[(2Z)-2-(3,4-dimethoxybenzylidene)-3-oxo-2,3-dihydro-1-benzofuran-6-yl]oxy}acetic acid
Formula:	C19 H16 O7
Formal charge:	0
Formula weight:	356.326 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	{[(2Z)-2-(3,4-dimethoxybenzylidene)-3-oxo-2,3-dihydro-1-benzofuran-6-yl]oxy}acetic acid
OpenEye OEToolkits	1.7.6	2-[[(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-3-oxidanylidene-1-benzofuran-6-yl]oxy]ethanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)COc3ccc1c(O/C(C1=O)=C\c2ccc(OC)c(OC)c2)c3
InChI	InChI	1.03	InChI=1S/C19H16O7/c1-23-14-6-3-11(7-16(14)24-2)8-17-19(22)13-5-4-12(9-15(13)26-17)25-10-18(20)21/h3-9H,10H2,1-2H3,(H,20,21)/b17-8-
InChIKey	InChI	1.03	OYUZJJUVKBNAII-IUXPMGMMSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1ccc(cc1OC)/C=C/2Oc3cc(OCC(O)=O)ccc3C/2=O
SMILES	CACTVS	3.385	COc1ccc(cc1OC)C=C2Oc3cc(OCC(O)=O)ccc3C2=O
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	COc1ccc(cc1OC)/C=C\2/C(=O)c3ccc(cc3O2)OCC(=O)O
SMILES	OpenEye OEToolkits	1.7.6	COc1ccc(cc1OC)C=C2C(=O)c3ccc(cc3O2)OCC(=O)O

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