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- ChemComp-ZNG: (9aM,12aS)-12-{[(5-fluoro-1-benzofuran-4-yl)methyl]amino}-7-(trif... -

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Basic information

EntryDatabase: PDB chemical components / ID: ZNG
NameName: (9aM,12aS)-12-{[(5-fluoro-1-benzofuran-4-yl)methyl]amino}-7-(trifluoromethyl)-4,5-dihydro-3H-2,4,11,12a-tetraazabenzo[4,5]cycloocta[1,2,3-cd]inden-3-one

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Chemical information

Composition
Formula: C24H15F4N5O2 / Number of atoms: 50 / Formula weight: 481.402 / Formal charge: 0
Others

7msb

Type: non-polymer / PDB classification: HETAIN / Three letter code: ZNG / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7MSB
History
Create componentMay 11, 2021
Initial releaseOct 20, 2021
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 12.01FC(F)(F)c1ccc2c3cnc(NCc4c(F)ccc5occc45)n4cnc(c34)C(=O)NCc2c1
CACTVS 3.385Fc1ccc2occc2c1CNc3ncc4c5ccc(cc5CNC(=O)c6ncn3c46)C(F)(F)F
OpenEye OEToolkits 2.0.7c1cc-2c(cc1C(F)(F)F)CNC(=O)c3c4c2cnc(n4cn3)NCc5c6ccoc6ccc5F

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SMILES CANONICAL

CACTVS 3.385Fc1ccc2occc2c1CNc3ncc4c5ccc(cc5CNC(=O)c6ncn3c46)C(F)(F)F
OpenEye OEToolkits 2.0.7c1cc-2c(cc1C(F)(F)F)CNC(=O)c3c4c2cnc(n4cn3)NCc5c6ccoc6ccc5F

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InChI

InChI 1.03InChI=1S/C24H15F4N5O2/c25-18-3-4-19-15(5-6-35-19)16(18)9-30-23-31-10-17-14-2-1-13(24(26,27)28)7-12(14)8-29-22(34)20-21(17)33(23)11-32-20/h1-7,10-11H,8-9H2,(H,29,34)(H,30,31)

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InChIKey

InChI 1.03ILIPTCWPZQIJIH-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7msb:
Structure of EED bound to EEDi-4259

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