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- ChemComp-ZZF: 4-({4-[(2,6-DIMETHYLPYRIDIN-3-YL)OXY]PYRIDIN-2-YL}AMINO)BENZENESU... -

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Basic information

EntryDatabase: PDB chemical components / ID: ZZF
NameName: 4-({4-[(2,6-dimethylpyridin-3-yl)oxy]pyridin-2-yl}amino)benzenesulfonamide

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Chemical information

Composition
Formula: C18H18N4O3S / Number of atoms: 44 / Formula weight: 370.426 / Formal charge: 0
Others

2wou

Type: non-polymer / PDB classification: HETAIN / Three letter code: ZZF / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2WOU
History
Create componentJul 28, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / 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 10.04O=S(=O)(N)c1ccc(cc1)Nc3nccc(Oc2ccc(nc2C)C)c3
CACTVS 3.352Cc1ccc(Oc2ccnc(Nc3ccc(cc3)[S](N)(=O)=O)c2)c(C)n1
OpenEye OEToolkits 1.6.1Cc1ccc(c(n1)C)Oc2ccnc(c2)Nc3ccc(cc3)S(=O)(=O)N

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SMILES CANONICAL

CACTVS 3.352Cc1ccc(Oc2ccnc(Nc3ccc(cc3)[S](N)(=O)=O)c2)c(C)n1
OpenEye OEToolkits 1.6.1Cc1ccc(c(n1)C)Oc2ccnc(c2)Nc3ccc(cc3)S(=O)(=O)N

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InChI

InChI 1.03InChI=1S/C18H18N4O3S/c1-12-3-8-17(13(2)21-12)25-15-9-10-20-18(11-15)22-14-4-6-16(7-5-14)26(19,23)24/h3-11H,1-2H3,(H,20,22)(H2,19,23,24)

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InChIKey

InChI 1.03UEOZXMAOIHDDQE-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.044-({4-[(2,6-dimethylpyridin-3-yl)oxy]pyridin-2-yl}amino)benzenesulfonamide
OpenEye OEToolkits 1.6.14-[[4-(2,6-dimethylpyridin-3-yl)oxypyridin-2-yl]amino]benzenesulfonamide

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PDB entries

Showing all 1 items

PDB-2wou:
ALK5 IN COMPLEX WITH 4-((4-((2,6-dimethyl-3-pyridyl)oxy)-2-pyridyl) amino)benzenesulfonamide

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