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- ChemComp-M4G: [4-({5-amino-3-[(4-sulfamoylphenyl)amino]-1H-1,2,4-triazole-1-car... -

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Basic information

EntryDatabase: PDB chemical components / ID: M4G
NameName: [4-({5-amino-3-[(4-sulfamoylphenyl)amino]-1H-1,2,4-triazole-1-carbonyl}amino)phenoxy]acetic acid

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Chemical information

Composition
Formula: C17H17N7O6S / Number of atoms: 48 / Formula weight: 447.425 / Formal charge: 0
Others

6obf

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: M4G / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6OBF
History
Create componentMar 21, 2019
Initial releaseMar 25, 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 12.01O(c3ccc(NC(n1nc(nc1N)Nc2ccc(cc2)S(N)(=O)=O)=O)cc3)CC(O)=O
CACTVS 3.385Nc1nc(Nc2ccc(cc2)[S](N)(=O)=O)nn1C(=O)Nc3ccc(OCC(O)=O)cc3
OpenEye OEToolkits 2.0.7c1cc(ccc1NC(=O)n2c(nc(n2)Nc3ccc(cc3)S(=O)(=O)N)N)OCC(=O)O

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SMILES CANONICAL

CACTVS 3.385Nc1nc(Nc2ccc(cc2)[S](N)(=O)=O)nn1C(=O)Nc3ccc(OCC(O)=O)cc3
OpenEye OEToolkits 2.0.7c1cc(ccc1NC(=O)n2c(nc(n2)Nc3ccc(cc3)S(=O)(=O)N)N)OCC(=O)O

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InChI

InChI 1.03InChI=1S/C17H17N7O6S/c18-15-22-16(20-10-3-7-13(8-4-10)31(19,28)29)23-24(15)17(27)21-11-1-5-12(6-2-11)30-9-14(25)26/h1-8H,9H2,(H,21,27)(H,25,26)(H2,19,28,29)(H3,18,20,22,23)

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InChIKey

InChI 1.03QQXWNIAQCDPFCH-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01[4-({5-amino-3-[(4-sulfamoylphenyl)amino]-1H-1,2,4-triazole-1-carbonyl}amino)phenoxy]acetic acid
OpenEye OEToolkits 2.0.72-[4-[[5-azanyl-3-[(4-sulfamoylphenyl)amino]-1,2,4-triazol-1-yl]carbonylamino]phenoxy]ethanoic acid

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PDB entries

Showing all 1 items

PDB-6obf:
JAK2 JH2 in complex with JAK179

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