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- ChemComp-371: 2-(3,4-DIHYDROXYPHENYL)-8-(1,1-DIOXIDOISOTHIAZOLIDIN-2-YL)-3-HYDR... -

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Basic information

EntryDatabase: PDB chemical components / ID: 371
NameName: 2-(3,4-dihydroxyphenyl)-8-(1,1-dioxidoisothiazolidin-2-yl)-3-hydroxy-6-methyl-4H-chromen-4-one

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Chemical information

Composition
Formula: C19H17NO7S / Number of atoms: 45 / Formula weight: 403.406 / Formal charge: 0
Others

2duv

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 371 / Model coordinates PDB-ID: 2DUV
History
Create componentJul 31, 2006
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / ChEMBL / DrugBank / PubChem / ZINC / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 10.04O=S4(=O)N(c3c2OC(c1ccc(O)c(O)c1)=C(O)C(=O)c2cc(c3)C)CCC4
CACTVS 3.341Cc1cc(N2CCC[S]2(=O)=O)c3OC(=C(O)C(=O)c3c1)c4ccc(O)c(O)c4
OpenEye OEToolkits 1.5.0Cc1cc2c(c(c1)N3CCCS3(=O)=O)OC(=C(C2=O)O)c4ccc(c(c4)O)O

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SMILES CANONICAL

CACTVS 3.341Cc1cc(N2CCC[S]2(=O)=O)c3OC(=C(O)C(=O)c3c1)c4ccc(O)c(O)c4
OpenEye OEToolkits 1.5.0Cc1cc2c(c(c1)N3CCCS3(=O)=O)OC(=C(C2=O)O)c4ccc(c(c4)O)O

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InChI

InChI 1.03InChI=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

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InChIKey

InChI 1.03CEXBEGBNDJVZPK-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.042-(3,4-dihydroxyphenyl)-8-(1,1-dioxidoisothiazolidin-2-yl)-3-hydroxy-6-methyl-4H-chromen-4-one
OpenEye OEToolkits 1.5.02-(3,4-dihydroxyphenyl)-8-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-hydroxy-6-methyl-chromen-4-one

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PDB entries

Showing all 1 items

PDB-2duv:
Structure of CDK2 with a 3-hydroxychromones

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