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- ChemComp-877: N-(4-AMINO-5-CYANO-6-ETHOXYPYRIDIN-2-YL)-2-(4-BROMO-2,5-DIMETHOXY... -

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Basic information

EntryDatabase: PDB chemical components / ID: 877
NameName: N-(4-amino-5-cyano-6-ethoxypyridin-2-yl)-2-(4-bromo-2,5-dimethoxyphenyl)acetamide

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Chemical information

Composition
Formula: C18H19BrN4O4 / Number of atoms: 46 / Formula weight: 435.272 / Formal charge: 0
Others

2gmx

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 877 / Model coordinates PDB-ID: 2GMX
History
Create componentApr 18, 2006
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / ChEMBL / DrugBank / PubChem / PubChem_TPharma / 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 10.04Brc1c(OC)cc(c(OC)c1)CC(=O)Nc2nc(OCC)c(C#N)c(c2)N
CACTVS 3.341CCOc1nc(NC(=O)Cc2cc(OC)c(Br)cc2OC)cc(N)c1C#N
OpenEye OEToolkits 1.5.0CCOc1c(c(cc(n1)NC(=O)Cc2cc(c(cc2OC)Br)OC)N)C#N

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SMILES CANONICAL

CACTVS 3.341CCOc1nc(NC(=O)Cc2cc(OC)c(Br)cc2OC)cc(N)c1C#N
OpenEye OEToolkits 1.5.0CCOc1c(c(cc(n1)NC(=O)Cc2cc(c(cc2OC)Br)OC)N)C#N

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InChI

InChI 1.03InChI=1S/C18H19BrN4O4/c1-4-27-18-11(9-20)13(21)8-16(23-18)22-17(24)6-10-5-15(26-3)12(19)7-14(10)25-2/h5,7-8H,4,6H2,1-3H3,(H3,21,22,23,24)

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InChIKey

InChI 1.03GKODDLYLEKSDJL-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-(4-amino-5-cyano-6-ethoxypyridin-2-yl)-2-(4-bromo-2,5-dimethoxyphenyl)acetamide
OpenEye OEToolkits 1.5.0N-(4-amino-5-cyano-6-ethoxy-pyridin-2-yl)-2-(4-bromo-2,5-dimethoxy-phenyl)ethanamide

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PDB entries

Showing all 1 items

PDB-2gmx:
Selective Aminopyridine-Based C-Jun N-terminal Kinase inhibitors with cellular activity

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