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- ChemComp-Q1G: 5-bromo-N-[5-(1-cyanocyclobutyl)-2-hydroxyphenyl]-2-hydroxybenzen... -

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Basic information

EntryDatabase: PDB chemical components / ID: Q1G
NameName: 5-bromo-N-[5-(1-cyanocyclobutyl)-2-hydroxyphenyl]-2-hydroxybenzene-1-sulfonamide

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Chemical information

Composition
Formula: C17H15BrN2O4S / Number of atoms: 40 / Formula weight: 423.281 / Formal charge: 0
Others

6u8o

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: Q1G / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6U8O
History
Create componentSep 6, 2019
Initial releaseDec 4, 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(c(ccc(c1)Br)O)S(Nc3cc(C2(CCC2)C#N)ccc3O)(=O)=O
CACTVS 3.385Oc1ccc(cc1N[S](=O)(=O)c2cc(Br)ccc2O)C3(CCC3)C#N
OpenEye OEToolkits 2.0.7c1cc(c(cc1C2(CCC2)C#N)NS(=O)(=O)c3cc(ccc3O)Br)O

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SMILES CANONICAL

CACTVS 3.385Oc1ccc(cc1N[S](=O)(=O)c2cc(Br)ccc2O)C3(CCC3)C#N
OpenEye OEToolkits 2.0.7c1cc(c(cc1C2(CCC2)C#N)NS(=O)(=O)c3cc(ccc3O)Br)O

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InChI

InChI 1.03InChI=1S/C17H15BrN2O4S/c18-12-3-5-15(22)16(9-12)25(23,24)20-13-8-11(2-4-14(13)21)17(10-19)6-1-7-17/h2-5,8-9,20-22H,1,6-7H2

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InChIKey

InChI 1.03DMCFTKWJTBOJFX-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.015-bromo-N-[5-(1-cyanocyclobutyl)-2-hydroxyphenyl]-2-hydroxybenzene-1-sulfonamide
OpenEye OEToolkits 2.0.75-bromanyl-~{N}-[5-(1-cyanocyclobutyl)-2-oxidanyl-phenyl]-2-oxidanyl-benzenesulfonamide

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PDB entries

Showing all 1 items

PDB-6u8o:
Discovery and optimization of salicyclic acid-derived sulfonamide inhibitors of the WDR5:MYC protein-protein interaction

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