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- ChemComp-KJD: 4-[6-amino-5-(3,5-difluoro-4-hydroxyphenyl)pyridin-3-yl]benzene-1... -

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Basic information

EntryDatabase: PDB chemical components / ID: KJD
NameName: 4-[6-amino-5-(3,5-difluoro-4-hydroxyphenyl)pyridin-3-yl]benzene-1-sulfonamide

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Chemical information

Composition
Formula: C17H13F2N3O3S / Number of atoms: 39 / Formula weight: 377.365 / Formal charge: 0
Others

6ncg

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: KJD / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6NCG
History
Create componentDec 14, 2018
Initial releaseJan 16, 2019
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / 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 12.01c1(cnc(N)c(c1)c2cc(F)c(c(c2)F)O)c3ccc(cc3)S(N)(=O)=O
CACTVS 3.385Nc1ncc(cc1c2cc(F)c(O)c(F)c2)c3ccc(cc3)[S](N)(=O)=O
OpenEye OEToolkits 2.0.6c1cc(ccc1c2cc(c(nc2)N)c3cc(c(c(c3)F)O)F)S(=O)(=O)N

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SMILES CANONICAL

CACTVS 3.385Nc1ncc(cc1c2cc(F)c(O)c(F)c2)c3ccc(cc3)[S](N)(=O)=O
OpenEye OEToolkits 2.0.6c1cc(ccc1c2cc(c(nc2)N)c3cc(c(c(c3)F)O)F)S(=O)(=O)N

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InChI

InChI 1.03InChI=1S/C17H13F2N3O3S/c18-14-6-10(7-15(19)16(14)23)13-5-11(8-22-17(13)20)9-1-3-12(4-2-9)26(21,24)25/h1-8,23H,(H2,20,22)(H2,21,24,25)

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InChIKey

InChI 1.03MTBXQYCZMOAADV-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-[6-amino-5-(3,5-difluoro-4-hydroxyphenyl)pyridin-3-yl]benzene-1-sulfonamide
OpenEye OEToolkits 2.0.64-[6-azanyl-5-[3,5-bis(fluoranyl)-4-oxidanyl-phenyl]pyridin-3-yl]benzenesulfonamide

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PDB entries

Showing all 1 items

PDB-6ncg:
Crystal Structure of Human Vaccinia-related kinase 2 (VRK-2) bound to pyridin-benzenesulfonamide inhibitor

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