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- ChemComp-70Q: 3-benzyl-N-[3-(dimethylsulfamoyl)phenyl]-4-oxo-3,4-dihydrophthala... -

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Basic information

EntryDatabase: PDB chemical components / ID: 70Q
NameName: 3-benzyl-N-[3-(dimethylsulfamoyl)phenyl]-4-oxo-3,4-dihydrophthalazine-1-carboxamide

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Chemical information

Composition
Formula: C24H22N4O4S / Number of atoms: 55 / Formula weight: 462.521 / Formal charge: 0
Others

5sun

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 70Q / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5SUN
History
Create componentAug 8, 2016
Initial releaseFeb 8, 2017
External linksUniChem / ChemSpider / PubChem / ZINC / 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 12.01C2(C(Nc1cccc(S(=O)(=O)N(C)C)c1)=O)=NN(C(c3ccccc23)=O)Cc4ccccc4
CACTVS 3.385CN(C)[S](=O)(=O)c1cccc(NC(=O)C2=NN(Cc3ccccc3)C(=O)c4ccccc24)c1
OpenEye OEToolkits 2.0.5CN(C)S(=O)(=O)c1cccc(c1)NC(=O)C2=NN(C(=O)c3c2cccc3)Cc4ccccc4

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SMILES CANONICAL

CACTVS 3.385CN(C)[S](=O)(=O)c1cccc(NC(=O)C2=NN(Cc3ccccc3)C(=O)c4ccccc24)c1
OpenEye OEToolkits 2.0.5CN(C)S(=O)(=O)c1cccc(c1)NC(=O)C2=NN(C(=O)c3c2cccc3)Cc4ccccc4

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InChI

InChI 1.03InChI=1S/C24H22N4O4S/c1-27(2)33(31,32)19-12-8-11-18(15-19)25-23(29)22-20-13-6-7-14-21(20)24(30)28(26-22)16-17-9-4-3-5-10-17/h3-15H,16H2,1-2H3,(H,25,29)

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InChIKey

InChI 1.03OJXRUHXUBUPFDA-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-benzyl-N-[3-(dimethylsulfamoyl)phenyl]-4-oxo-3,4-dihydrophthalazine-1-carboxamide
OpenEye OEToolkits 2.0.5~{N}-[3-(dimethylsulfamoyl)phenyl]-4-oxidanylidene-3-(phenylmethyl)phthalazine-1-carboxamide

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PDB entries

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PDB-5sun:
IDH1 R132H in complex with IDH146

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