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- ChemComp-8FN: 5-cyclopropyl-2-(5-pyrazin-2-yl-1,2,4-oxadiazol-3-yl)benzo[b][1,4... -

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Basic information

EntryDatabase: PDB chemical components / ID: 8FN
NameName: 5-cyclopropyl-2-(5-pyrazin-2-yl-1,2,4-oxadiazol-3-yl)benzo[b][1,4]benzothiazepin-6-one

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Chemical information

Composition
Formula: C22H15N5O2S / Number of atoms: 45 / Formula weight: 413.452 / Formal charge: 0
Others

5n16

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 8FN / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5N16
History
Create componentFeb 6, 2017
Initial releaseMay 31, 2017
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

CACTVS 3.385O=C1N(C2CC2)c3ccc(cc3Sc4ccccc14)c5noc(n5)c6cnccn6
OpenEye OEToolkits 2.0.6c1ccc2c(c1)C(=O)N(c3ccc(cc3S2)c4nc(on4)c5cnccn5)C6CC6

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SMILES CANONICAL

CACTVS 3.385O=C1N(C2CC2)c3ccc(cc3Sc4ccccc14)c5noc(n5)c6cnccn6
OpenEye OEToolkits 2.0.6c1ccc2c(c1)C(=O)N(c3ccc(cc3S2)c4nc(on4)c5cnccn5)C6CC6

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InChI

InChI 1.03InChI=1S/C22H15N5O2S/c28-22-15-3-1-2-4-18(15)30-19-11-13(5-8-17(19)27(22)14-6-7-14)20-25-21(29-26-20)16-12-23-9-10-24-16/h1-5,8-12,14H,6-7H2

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InChIKey

InChI 1.03ASTXHKRSUWDWQE-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.65-cyclopropyl-2-(5-pyrazin-2-yl-1,2,4-oxadiazol-3-yl)benzo[b][1,4]benzothiazepin-6-one

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PDB entries

Showing all 1 items

PDB-5n16:
First Bromodomain (BD1) from Candida albicans Bdf1 bound to a dibenzothiazepinone (compound 1)

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