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- ChemComp-ZZG: 4-[(5,6-DIMETHYL-2,2'-BIPYRIDIN-3-YL)OXY]-N-(3,4,5-TRIMETHOXYPHEN... -

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Basic information

EntryDatabase: PDB chemical components / ID: ZZG
NameName: 4-[(5,6-dimethyl-2,2'-bipyridin-3-yl)oxy]-N-(3,4,5-trimethoxyphenyl)pyridin-2-amine

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Chemical information

Composition
Formula: C26H26N4O4 / Number of atoms: 60 / Formula weight: 458.509 / Formal charge: 0
Others

2wot

Type: non-polymer / PDB classification: HETAIN / Three letter code: ZZG / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2WOT
History
Create componentJul 28, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
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 10.04n1ccccc1c4nc(c(cc4Oc3ccnc(Nc2cc(OC)c(OC)c(OC)c2)c3)C)C
CACTVS 3.352COc1cc(Nc2cc(Oc3cc(C)c(C)nc3c4ccccn4)ccn2)cc(OC)c1OC
OpenEye OEToolkits 1.6.1Cc1cc(c(nc1C)c2ccccn2)Oc3ccnc(c3)Nc4cc(c(c(c4)OC)OC)OC

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SMILES CANONICAL

CACTVS 3.352COc1cc(Nc2cc(Oc3cc(C)c(C)nc3c4ccccn4)ccn2)cc(OC)c1OC
OpenEye OEToolkits 1.6.1Cc1cc(c(nc1C)c2ccccn2)Oc3ccnc(c3)Nc4cc(c(c(c4)OC)OC)OC

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InChI

InChI 1.03InChI=1S/C26H26N4O4/c1-16-12-21(25(29-17(16)2)20-8-6-7-10-27-20)34-19-9-11-28-24(15-19)30-18-13-22(31-3)26(33-5)23(14-18)32-4/h6-15H,1-5H3,(H,28,30)

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InChIKey

InChI 1.03RNLQQRFAMDEKKT-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.044-[(5,6-dimethyl-2,2'-bipyridin-3-yl)oxy]-N-(3,4,5-trimethoxyphenyl)pyridin-2-amine
OpenEye OEToolkits 1.6.14-(5,6-dimethyl-2-pyridin-2-yl-pyridin-3-yl)oxy-N-(3,4,5-trimethoxyphenyl)pyridin-2-amine

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PDB entries

Showing all 1 items

PDB-2wot:
ALK5 IN COMPLEX WITH 4-((5,6-dimethyl-2-(2-pyridyl)-3-pyridyl)oxy)-N-(3,4,5-trimethoxyphenyl)pyridin-2-amine

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