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- ChemComp-O9P: 2-fluoro-3-methyl-N'-(phenylsulfonyl)-5-[(prop-2-en-1-yl)oxy]benz... -

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Basic information

EntryDatabase: PDB chemical components / ID: O9P
NameName: 2-fluoro-3-methyl-N'-(phenylsulfonyl)-5-[(prop-2-en-1-yl)oxy]benzohydrazide

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Chemical information

Composition
Formula: C17H17FN2O4S / Number of atoms: 42 / Formula weight: 364.391 / Formal charge: 0
Others

6pdc

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: O9P / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6PDC
History
Create componentJun 19, 2019
Initial releaseApr 1, 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

ACDLabs 12.01[C@H](=C)COc2cc(C(=O)NNS(c1ccccc1)(=O)=O)c(c(C)c2)F
CACTVS 3.385Cc1cc(OCC=C)cc(c1F)C(=O)NN[S](=O)(=O)c2ccccc2
OpenEye OEToolkits 2.0.7Cc1cc(cc(c1F)C(=O)NNS(=O)(=O)c2ccccc2)OCC=C

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SMILES CANONICAL

CACTVS 3.385Cc1cc(OCC=C)cc(c1F)C(=O)NN[S](=O)(=O)c2ccccc2
OpenEye OEToolkits 2.0.7Cc1cc(cc(c1F)C(=O)NNS(=O)(=O)c2ccccc2)OCC=C

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InChI

InChI 1.03InChI=1S/C17H17FN2O4S/c1-3-9-24-13-10-12(2)16(18)15(11-13)17(21)19-20-25(22,23)14-7-5-4-6-8-14/h3-8,10-11,20H,1,9H2,2H3,(H,19,21)

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InChIKey

InChI 1.03FEYQZXJYMGGAIM-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-fluoro-3-methyl-N'-(phenylsulfonyl)-5-[(prop-2-en-1-yl)oxy]benzohydrazide
OpenEye OEToolkits 2.0.72-fluoranyl-3-methyl-~{N}'-(phenylsulfonyl)-5-prop-2-enoxy-benzohydrazide

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PDB entries

Showing all 1 items

PDB-6pdc:
Crystal structure of MYST acetyltransferase domain in complex with inhibitor 42

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