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Summary Geometry Related PDB entries

371

Summary

Name:	2-(3,4-DIHYDROXYPHENYL)-8-(1,1-DIOXIDOISOTHIAZOLIDIN-2-YL)-3-HYDROXY-6-METHYL-4H-CHROMEN-4-ONE
Formula:	C19 H17 N O7 S
Formal charge:	0
Formula weight:	403.406 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	2-(3,4-dihydroxyphenyl)-8-(1,1-dioxidoisothiazolidin-2-yl)-3-hydroxy-6-methyl-4H-chromen-4-one
OpenEye OEToolkits	1.5.0	2-(3,4-dihydroxyphenyl)-8-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-hydroxy-6-methyl-chromen-4-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=S4(=O)N(c3c2OC(c1ccc(O)c(O)c1)=C(O)C(=O)c2cc(c3)C)CCC4
SMILES_CANONICAL	CACTVS	3.341	Cc1cc(N2CCC[S]2(=O)=O)c3OC(=C(O)C(=O)c3c1)c4ccc(O)c(O)c4
SMILES	CACTVS	3.341	Cc1cc(N2CCC[S]2(=O)=O)c3OC(=C(O)C(=O)c3c1)c4ccc(O)c(O)c4
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	Cc1cc2c(c(c1)N3CCCS3(=O)=O)OC(=C(C2=O)O)c4ccc(c(c4)O)O
SMILES	OpenEye OEToolkits	1.5.0	Cc1cc2c(c(c1)N3CCCS3(=O)=O)OC(=C(C2=O)O)c4ccc(c(c4)O)O
InChI	InChI	1.03	InChI=1S/C19H17NO7S/c1-10-7-12-16(23)17(24)18(11-3-4-14(21)15(22)9-11)27-19(12)13(8-10)20-5-2-6-28(20,25)26/h3-4,7-9,21-22,24H,2,5-6H2,1H3
InChIKey	InChI	1.03	CEXBEGBNDJVZPK-UHFFFAOYSA-N

246704

PDB entries from 2025-12-24

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