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- ChemComp-M57: 2-[4-({5-amino-3-[(4-sulfamoylphenyl)amino]-1H-1,2,4-triazole-1-c... -

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Basic information

EntryDatabase: PDB chemical components / ID: M57
NameName: 2-[4-({5-amino-3-[(4-sulfamoylphenyl)amino]-1H-1,2,4-triazole-1-carbonyl}amino)phenyl]-1,3-oxazole-4-carboxylic acid

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Chemical information

Composition
Formula: C19H16N8O6S / Number of atoms: 50 / Formula weight: 484.445 / Formal charge: 0
Others

6occ

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: M57 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6OCC
History
Create componentMar 25, 2019
Initial releaseMar 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 12.01OC(=O)c1nc(oc1)c2ccc(cc2)NC(n3nc(nc3N)Nc4ccc(cc4)S(N)(=O)=O)=O
CACTVS 3.385Nc1nc(Nc2ccc(cc2)[S](N)(=O)=O)nn1C(=O)Nc3ccc(cc3)c4occ(n4)C(O)=O
OpenEye OEToolkits 2.0.7c1cc(ccc1c2nc(co2)C(=O)O)NC(=O)n3c(nc(n3)Nc4ccc(cc4)S(=O)(=O)N)N

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SMILES CANONICAL

CACTVS 3.385Nc1nc(Nc2ccc(cc2)[S](N)(=O)=O)nn1C(=O)Nc3ccc(cc3)c4occ(n4)C(O)=O
OpenEye OEToolkits 2.0.7c1cc(ccc1c2nc(co2)C(=O)O)NC(=O)n3c(nc(n3)Nc4ccc(cc4)S(=O)(=O)N)N

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InChI

InChI 1.03InChI=1S/C19H16N8O6S/c20-17-25-18(22-11-5-7-13(8-6-11)34(21,31)32)26-27(17)19(30)23-12-3-1-10(2-4-12)15-24-14(9-33-15)16(28)29/h1-9H,(H,23,30)(H,28,29)(H2,21,31,32)(H3,20,22,25,26)

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InChIKey

InChI 1.03SCZCTYREODBPFV-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-[4-({5-amino-3-[(4-sulfamoylphenyl)amino]-1H-1,2,4-triazole-1-carbonyl}amino)phenyl]-1,3-oxazole-4-carboxylic acid
OpenEye OEToolkits 2.0.72-[4-[[5-azanyl-3-[(4-sulfamoylphenyl)amino]-1,2,4-triazol-1-yl]carbonylamino]phenyl]-1,3-oxazole-4-carboxylic acid

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PDB entries

Showing all 1 items

PDB-6occ:
JAK2 JH2 in complex with JAK190

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