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- ChemComp-D89: 6-[2-[2,4-bis(fluoranyl)phenoxy]-5-(ethylsulfonylmethyl)pyridin-3... -

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Basic information

EntryDatabase: PDB chemical components / ID: D89
NameName: 6-[2-[2,4-bis(fluoranyl)phenoxy]-5-(ethylsulfonylmethyl)pyridin-3-yl]-8-methyl-4H-pyrrolo[1,2-a]pyrazin-1-one

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Chemical information

Composition
Formula: C22H19F2N3O4S / Number of atoms: 51 / Formula weight: 459.466 / Formal charge: 0
Others

6keg

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: D89 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6KEG
History
Create componentJul 16, 2019
Initial releaseJul 8, 2020
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 3.385CC[S](=O)(=O)Cc1cnc(Oc2ccc(F)cc2F)c(c1)c3cc(C)c4n3CC=NC4=O
OpenEye OEToolkits 2.0.7CCS(=O)(=O)Cc1cc(c(nc1)Oc2ccc(cc2F)F)c3cc(c4n3CC=NC4=O)C

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SMILES CANONICAL

CACTVS 3.385CC[S](=O)(=O)Cc1cnc(Oc2ccc(F)cc2F)c(c1)c3cc(C)c4n3CC=NC4=O
OpenEye OEToolkits 2.0.7CCS(=O)(=O)Cc1cc(c(nc1)Oc2ccc(cc2F)F)c3cc(c4n3CC=NC4=O)C

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InChI

InChI 1.03InChI=1S/C22H19F2N3O4S/c1-3-32(29,30)12-14-9-16(18-8-13(2)20-21(28)25-6-7-27(18)20)22(26-11-14)31-19-5-4-15(23)10-17(19)24/h4-6,8-11H,3,7,12H2,1-2H3

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InChIKey

InChI 1.03HEFLLXAQDOXBPR-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-6keg:
BRD4 Bromodomain1 with an inhibitor

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