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- ChemComp-9E1: 2-methoxy-N-{6-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]pyridin-2-y... -

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Basic information

EntryDatabase: PDB chemical components / ID: 9E1
NameName: 2-methoxy-N-{6-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]pyridin-2-yl}-5-sulfamoylbenzamide

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Chemical information

Composition
Formula: C18H20N6O4S / Number of atoms: 49 / Formula weight: 416.454 / Formal charge: 0
Others

5vil

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 90 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5VIL
History
Create componentApr 21, 2017
Initial releaseJan 17, 2018
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / 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 12.01n1ncn(C(C)C)c1c3cccc(NC(=O)c2cc(ccc2OC)S(=O)(=O)N)n3
CACTVS 3.385COc1ccc(cc1C(=O)Nc2cccc(n2)c3nncn3C(C)C)[S](N)(=O)=O
OpenEye OEToolkits 2.0.6CC(C)n1cnnc1c2cccc(n2)NC(=O)c3cc(ccc3OC)S(=O)(=O)N

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SMILES CANONICAL

CACTVS 3.385COc1ccc(cc1C(=O)Nc2cccc(n2)c3nncn3C(C)C)[S](N)(=O)=O
OpenEye OEToolkits 2.0.6CC(C)n1cnnc1c2cccc(n2)NC(=O)c3cc(ccc3OC)S(=O)(=O)N

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InChI

InChI 1.03InChI=1S/C18H20N6O4S/c1-11(2)24-10-20-23-17(24)14-5-4-6-16(21-14)22-18(25)13-9-12(29(19,26)27)7-8-15(13)28-3/h4-11H,1-3H3,(H2,19,26,27)(H,21,22,25)

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InChIKey

InChI 1.03SWXPUZFQTICUQC-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-methoxy-N-{6-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]pyridin-2-yl}-5-sulfamoylbenzamide
OpenEye OEToolkits 2.0.62-methoxy-~{N}-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-yl]-5-sulfamoyl-benzamide

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PDB entries

Showing all 1 items

PDB-5vil:
Crystal structure of ASK1 kinase domain with a potent inhibitor (analog 6)

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