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Summary Geometry Related PDB entries

A1CIY

Summary

Name:	(2S)-4-(5,6-dimethoxy-1-benzothiophen-2-yl)-2-methyl-4-oxobutanoic acid
Formula:	C15 H16 O5 S
Formal charge:	0
Formula weight:	308.35 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	14.52	(2S)-4-(5,6-dimethoxy-1-benzothiophen-2-yl)-2-methyl-4-oxobutanoic acid
OpenEye OEToolkits	3.1.0.0	(2~{S})-4-(5,6-dimethoxy-1-benzothiophen-2-yl)-2-methyl-4-oxidanylidene-butanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	O=C(O)C(C)CC(=O)c1cc2cc(OC)c(cc2s1)OC
InChI	InChI	1.06	InChI=1S/C15H16O5S/c1-8(15(17)18)4-10(16)14-6-9-5-11(19-2)12(20-3)7-13(9)21-14/h5-8H,4H2,1-3H3,(H,17,18)/t8-/m0/s1
InChIKey	InChI	1.06	WBHPMBQELUEIIV-QMMMGPOBSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1cc2sc(cc2cc1OC)C(=O)C[C@H](C)C(O)=O
SMILES	CACTVS	3.385	COc1cc2sc(cc2cc1OC)C(=O)C[CH](C)C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	C[C@@H](CC(=O)c1cc2cc(c(cc2s1)OC)OC)C(=O)O
SMILES	OpenEye OEToolkits	3.1.0.0	CC(CC(=O)c1cc2cc(c(cc2s1)OC)OC)C(=O)O

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