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- ChemComp-QF1: 5-bromo-3-chloro-N-[1-cyclopentyl-2-(methylsulfonyl)-1H-imidazol-... -

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Basic information

EntryDatabase: PDB chemical components / ID: QF1
NameName: 5-bromo-3-chloro-N-[1-cyclopentyl-2-(methylsulfonyl)-1H-imidazol-4-yl]-2-hydroxybenzene-1-sulfonamide

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Chemical information

Composition
Formula: C15H17BrClN3O5S2 / Number of atoms: 44 / Formula weight: 498.8 / Formal charge: 0
Others

6uoz

Type: non-polymer / PDB classification: HETAIN / Three letter code: QF1 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6UOZ
History
Create componentOct 21, 2019
Initial releaseApr 15, 2020
External linksUniChem / ChemSpider / BindingDB / 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 12.01CS(c2nc(cn2C1CCCC1)NS(c3cc(cc(c3O)Cl)Br)(=O)=O)(=O)=O
CACTVS 3.385C[S](=O)(=O)c1nc(N[S](=O)(=O)c2cc(Br)cc(Cl)c2O)cn1C3CCCC3
OpenEye OEToolkits 2.0.7CS(=O)(=O)c1nc(cn1C2CCCC2)NS(=O)(=O)c3cc(cc(c3O)Cl)Br

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SMILES CANONICAL

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

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InChI

InChI 1.03InChI=1S/C15H17BrClN3O5S2/c1-26(22,23)15-18-13(8-20(15)10-4-2-3-5-10)19-27(24,25)12-7-9(16)6-11(17)14(12)21/h6-8,10,19,21H,2-5H2,1H3

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InChIKey

InChI 1.03ZBIVDOJYQHNICX-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.015-bromo-3-chloro-N-[1-cyclopentyl-2-(methylsulfonyl)-1H-imidazol-4-yl]-2-hydroxybenzene-1-sulfonamide
OpenEye OEToolkits 2.0.75-bromanyl-3-chloranyl-~{N}-(1-cyclopentyl-2-methylsulfonyl-imidazol-4-yl)-2-oxidanyl-benzenesulfonamide

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PDB entries

Showing all 1 items

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

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