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- ChemComp-QN4: 2-(5-chloro-6-oxopyridazin-1(6H)-yl)-N-(4-methyl-3-sulfamoylpheny... -

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Basic information

EntryDatabase: PDB chemical components / ID: QN4
NameName: 2-(5-chloro-6-oxopyridazin-1(6H)-yl)-N-(4-methyl-3-sulfamoylphenyl)acetamide

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Chemical information

Composition
Formula: C13H13ClN4O4S / Number of atoms: 36 / Formula weight: 356.785 / Formal charge: 0
Others

6v0p

Type: non-polymer / PDB classification: HETAIN / Three letter code: QN4 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6V0P
History
Create componentNov 22, 2019
Initial releaseNov 25, 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 12.01C=2C=NN(CC(Nc1ccc(c(c1)S(N)(=O)=O)C)=O)C(C=2Cl)=O
CACTVS 3.385Cc1ccc(NC(=O)CN2N=CC=C(Cl)C2=O)cc1[S](N)(=O)=O
OpenEye OEToolkits 2.0.7Cc1ccc(cc1S(=O)(=O)N)NC(=O)CN2C(=O)C(=CC=N2)Cl

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SMILES CANONICAL

CACTVS 3.385Cc1ccc(NC(=O)CN2N=CC=C(Cl)C2=O)cc1[S](N)(=O)=O
OpenEye OEToolkits 2.0.7Cc1ccc(cc1S(=O)(=O)N)NC(=O)CN2C(=O)C(=CC=N2)Cl

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InChI

InChI 1.03InChI=1S/C13H13ClN4O4S/c1-8-2-3-9(6-11(8)23(15,21)22)17-12(19)7-18-13(20)10(14)4-5-16-18/h2-6H,7H2,1H3,(H,17,19)(H2,15,21,22)

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InChIKey

InChI 1.03SJCYOELGOMZSNG-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-(5-chloro-6-oxopyridazin-1(6H)-yl)-N-(4-methyl-3-sulfamoylphenyl)acetamide
OpenEye OEToolkits 2.0.72-(5-chloranyl-6-oxidanylidene-pyridazin-1-yl)-~{N}-(4-methyl-3-sulfamoyl-phenyl)ethanamide

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PDB entries

Showing all 1 items

PDB-6v0p:
PRMT5 complex bound to covalent PBM inhibitor BRD6711

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