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- ChemComp-2LY: N-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxamide -

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Basic information

EntryDatabase: PDB chemical components / ID: 2LY
NameName: N-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxamide

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Chemical information

Composition
Formula: C8H9NO3S / Number of atoms: 22 / Formula weight: 199.227 / Formal charge: 0
Others

4nrc

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 2LY / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4NRC
History
Create componentNov 29, 2013
Initial releaseDec 25, 2013
External linksUniChem / ChemSpider / 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 12.01O=C(c1scc2OCCOc12)NC
CACTVS 3.385CNC(=O)c1scc2OCCOc12
OpenEye OEToolkits 1.7.6CNC(=O)c1c2c(cs1)OCCO2

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SMILES CANONICAL

CACTVS 3.385CNC(=O)c1scc2OCCOc12
OpenEye OEToolkits 1.7.6CNC(=O)c1c2c(cs1)OCCO2

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InChI

InChI 1.03InChI=1S/C8H9NO3S/c1-9-8(10)7-6-5(4-13-7)11-2-3-12-6/h4H,2-3H2,1H3,(H,9,10)

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InChIKey

InChI 1.03MXUQWUJJYQPEJH-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxamide
OpenEye OEToolkits 1.7.6N-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxamide

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PDB entries

Showing all 3 items

PDB-4nrc:
Crystal Structure of the bromodomain of human BAZ2B in complex with compound-3 N01186

PDB-5cqa:
Crystal structure of the bromodomain of bromodomain adjacent to zinc finger domain protein 2B (BAZ2B) in complex with N-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxamide (SGC - Diamond I04-1 fragment screening)

PDB-5s8i:
XChem group deposition -- Crystal Structure of the second bromodomain of pleckstrin homology domain interacting protein (PHIP) in complex with N01186d (space group C2)

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