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- ChemComp-1RE: 4-({4-methoxy-6-[2-(morpholin-4-yl)ethoxy]-1,3,5-triazin-2-yl}ami... -

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Basic information

EntryDatabase: PDB chemical components / ID: 1RE
NameName: 4-({4-methoxy-6-[2-(morpholin-4-yl)ethoxy]-1,3,5-triazin-2-yl}amino)-2-(3-methylbutoxy)benzonitrile

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Chemical information

Composition
Formula: C22H30N6O4 / Number of atoms: 62 / Formula weight: 442.511 / Formal charge: 0
Others

4kko

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 1RE / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4KKO
History
Create componentMay 7, 2013
Initial releaseAug 14, 2013
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 12.01N#Cc1ccc(cc1OCCC(C)C)Nc3nc(OCCN2CCOCC2)nc(OC)n3
CACTVS 3.370COc1nc(Nc2ccc(C#N)c(OCCC(C)C)c2)nc(OCCN3CCOCC3)n1
OpenEye OEToolkits 1.7.6CC(C)CCOc1cc(ccc1C#N)Nc2nc(nc(n2)OCCN3CCOCC3)OC

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SMILES CANONICAL

CACTVS 3.370COc1nc(Nc2ccc(C#N)c(OCCC(C)C)c2)nc(OCCN3CCOCC3)n1
OpenEye OEToolkits 1.7.6CC(C)CCOc1cc(ccc1C#N)Nc2nc(nc(n2)OCCN3CCOCC3)OC

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InChI

InChI 1.03InChI=1S/C22H30N6O4/c1-16(2)6-10-31-19-14-18(5-4-17(19)15-23)24-20-25-21(29-3)27-22(26-20)32-13-9-28-7-11-30-12-8-28/h4-5,14,16H,6-13H2,1-3H3,(H,24,25,26,27)

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InChIKey

InChI 1.03VZBHPTCAQDOYJZ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-({4-methoxy-6-[2-(morpholin-4-yl)ethoxy]-1,3,5-triazin-2-yl}amino)-2-(3-methylbutoxy)benzonitrile
OpenEye OEToolkits 1.7.64-[[4-methoxy-6-(2-morpholin-4-ylethoxy)-1,3,5-triazin-2-yl]amino]-2-(3-methylbutoxy)benzenecarbonitrile

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PDB entries

Showing all 1 items

PDB-4kko:
Crystal Structure of HIV-1 Reverse Transcriptase in Complex with 4-((4-methoxy-6-(2-morpholinoethoxy)-1,3,5-triazin-2-yl)amino)-2-((3-methylbut-2-en-1-yl)oxy)benzonitrile (JLJ513), a non-nucleoside inhibitor

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