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- ChemComp-7KM: 4-fluoro-5-methyl-N'-(phenylsulfonyl)[1,1'-biphenyl]-3-carbohydrazide -

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Basic information

EntryDatabase: PDB chemical components / ID: 7KM
NameName: 4-fluoro-5-methyl-N'-(phenylsulfonyl)[1,1'-biphenyl]-3-carbohydrazide

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Chemical information

Composition
Formula: C20H17FN2O3S / Number of atoms: 44 / Formula weight: 384.424 / Formal charge: 0
Others

5ts6
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 7KM / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5TS6
History
Create componentNov 4, 2016
Initial releaseAug 1, 2018
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 12.01c3c(c2cc(C(=O)NNS(c1ccccc1)(=O)=O)c(c(C)c2)F)cccc3
CACTVS 3.385Cc1cc(cc(C(=O)NN[S](=O)(=O)c2ccccc2)c1F)c3ccccc3
OpenEye OEToolkits 2.0.6Cc1cc(cc(c1F)C(=O)NNS(=O)(=O)c2ccccc2)c3ccccc3

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SMILES CANONICAL

CACTVS 3.385Cc1cc(cc(C(=O)NN[S](=O)(=O)c2ccccc2)c1F)c3ccccc3
OpenEye OEToolkits 2.0.6Cc1cc(cc(c1F)C(=O)NNS(=O)(=O)c2ccccc2)c3ccccc3

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InChI

InChI 1.03InChI=1S/C20H17FN2O3S/c1-14-12-16(15-8-4-2-5-9-15)13-18(19(14)21)20(24)22-23-27(25,26)17-10-6-3-7-11-17/h2-13,23H,1H3,(H,22,24)

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InChIKey

InChI 1.03PHHZKBMVRPULAW-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-fluoro-5-methyl-N'-(phenylsulfonyl)[1,1'-biphenyl]-3-carbohydrazide
OpenEye OEToolkits 2.0.62-fluoranyl-3-methyl-5-phenyl-~{N}'-(phenylsulfonyl)benzohydrazide

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PDB entries

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PDB-6ba2:
Crystal structure of MYST acetyltransferase domain in complex with inhibitor

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