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- ChemComp-Q8P: 4-{[(5-bromo-3-chloro-2-hydroxyphenyl)sulfonyl]amino}-1-cyclopent... -

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Basic information

EntryDatabase: PDB chemical components / ID: Q8P
NameName: 4-{[(5-bromo-3-chloro-2-hydroxyphenyl)sulfonyl]amino}-1-cyclopentyl-N-methyl-1H-imidazole-2-carboxamide

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Chemical information

Composition
Formula: C16H18BrClN4O4S / Number of atoms: 45 / Formula weight: 477.761 / Formal charge: 0
Others

6uif

Type: non-polymer / PDB classification: HETAIN / Three letter code: Q8P / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6UIF
History
Create componentOct 3, 2019
Initial releaseApr 15, 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 12.01C1CC(CC1)n3cc(NS(c2cc(cc(c2O)Cl)Br)(=O)=O)nc3C(NC)=O
CACTVS 3.385CNC(=O)c1nc(N[S](=O)(=O)c2cc(Br)cc(Cl)c2O)cn1C3CCCC3
OpenEye OEToolkits 2.0.7CNC(=O)c1nc(cn1C2CCCC2)NS(=O)(=O)c3cc(cc(c3O)Cl)Br

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SMILES CANONICAL

CACTVS 3.385CNC(=O)c1nc(N[S](=O)(=O)c2cc(Br)cc(Cl)c2O)cn1C3CCCC3
OpenEye OEToolkits 2.0.7CNC(=O)c1nc(cn1C2CCCC2)NS(=O)(=O)c3cc(cc(c3O)Cl)Br

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InChI

InChI 1.03InChI=1S/C16H18BrClN4O4S/c1-19-16(24)15-20-13(8-22(15)10-4-2-3-5-10)21-27(25,26)12-7-9(17)6-11(18)14(12)23/h6-8,10,21,23H,2-5H2,1H3,(H,19,24)

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InChIKey

InChI 1.03KXQTXSQWNIVQDX-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-{[(5-bromo-3-chloro-2-hydroxyphenyl)sulfonyl]amino}-1-cyclopentyl-N-methyl-1H-imidazole-2-carboxamide
OpenEye OEToolkits 2.0.74-[(5-bromanyl-3-chloranyl-2-oxidanyl-phenyl)sulfonylamino]-1-cyclopentyl-~{N}-methyl-imidazole-2-carboxamide

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PDB entries

Showing all 1 items

PDB-6uif:
Discovery of fragment-inspired heterocyclic benzenesulfonmides as inhibitors of the WDR5-MYC interaction

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