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- ChemComp-O9V: 2-fluoro-3-methyl-N'-(phenylsulfonyl)-5-propoxybenzohydrazide -

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Basic information

EntryDatabase: PDB chemical components / ID: O9V
NameName: 2-fluoro-3-methyl-N'-(phenylsulfonyl)-5-propoxybenzohydrazide

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Chemical information

Composition
Formula: C17H19FN2O4S / Number of atoms: 44 / Formula weight: 366.407 / Formal charge: 0
Others

6pde

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: O9V / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6PDE
History
Create componentJun 19, 2019
Initial releaseApr 1, 2020
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / PubChem / SureChEMBL / 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 12.01C(=O)(c1c(c(cc(c1)OCCC)C)F)NNS(c2ccccc2)(=O)=O
CACTVS 3.385CCCOc1cc(C)c(F)c(c1)C(=O)NN[S](=O)(=O)c2ccccc2
OpenEye OEToolkits 2.0.7CCCOc1cc(c(c(c1)C(=O)NNS(=O)(=O)c2ccccc2)F)C

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SMILES CANONICAL

CACTVS 3.385CCCOc1cc(C)c(F)c(c1)C(=O)NN[S](=O)(=O)c2ccccc2
OpenEye OEToolkits 2.0.7CCCOc1cc(c(c(c1)C(=O)NNS(=O)(=O)c2ccccc2)F)C

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InChI

InChI 1.03InChI=1S/C17H19FN2O4S/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/h4-8,10-11,20H,3,9H2,1-2H3,(H,19,21)

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InChIKey

InChI 1.03GOFZTZBCDBZRIA-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-fluoro-3-methyl-N'-(phenylsulfonyl)-5-propoxybenzohydrazide
OpenEye OEToolkits 2.0.72-fluoranyl-3-methyl-~{N}'-(phenylsulfonyl)-5-propoxy-benzohydrazide

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PDB entries

Showing all 1 items

PDB-6pde:
Crystal structure of MYST acetyltransferase domain in complex with inhibitor 40

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