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- ChemComp-837: ethyl 4-[5-(morpholin-4-yl)-7-oxo-7H-thieno[3,2-b]pyran-3-yl]benzoate -

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Basic information

EntryDatabase: PDB chemical components / ID: 837
NameName: ethyl 4-[5-(morpholin-4-yl)-7-oxo-7H-thieno[3,2-b]pyran-3-yl]benzoate

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Chemical information

Composition
Formula: C20H19NO5S / Number of atoms: 46 / Formula weight: 385.434 / Formal charge: 0
Others

5u2e

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 837 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5U2E
History
Create componentDec 20, 2016
Initial releaseFeb 8, 2017
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / PubChem_TPharma / SureChEMBL / 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 12.01c1cc(C(OCC)=O)ccc1c2csc4c2OC(N3CCOCC3)=CC4=O
CACTVS 3.385CCOC(=O)c1ccc(cc1)c2csc3C(=O)C=C(Oc23)N4CCOCC4
OpenEye OEToolkits 2.0.6CCOC(=O)c1ccc(cc1)c2csc3c2OC(=CC3=O)N4CCOCC4

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SMILES CANONICAL

CACTVS 3.385CCOC(=O)c1ccc(cc1)c2csc3C(=O)C=C(Oc23)N4CCOCC4
OpenEye OEToolkits 2.0.6CCOC(=O)c1ccc(cc1)c2csc3c2OC(=CC3=O)N4CCOCC4

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InChI

InChI 1.03InChI=1S/C20H19NO5S/c1-2-25-20(23)14-5-3-13(4-6-14)15-12-27-19-16(22)11-17(26-18(15)19)21-7-9-24-10-8-21/h3-6,11-12H,2,7-10H2,1H3

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InChIKey

InChI 1.03VRBZWFAUTHKRBB-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01ethyl 4-[5-(morpholin-4-yl)-7-oxo-7H-thieno[3,2-b]pyran-3-yl]benzoate
OpenEye OEToolkits 2.0.6ethyl 4-(5-morpholin-4-yl-7-oxidanylidene-thieno[3,2-b]pyran-3-yl)benzoate

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PDB entries

Showing all 1 items

PDB-5u2e:
BRD4 first bromodomain (BD1) in complex with dual PI3 kinase (PI3K) inhibitor SF2535

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