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- ChemComp-9W3: 4-[(4-{4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino}-6-[3-(morpholi... -

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Basic information

EntryDatabase: PDB chemical components / ID: 9W3
NameName: 4-[(4-{4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino}-6-[3-(morpholin-4-yl)propoxy]-1,3,5-triazin-2-yl)amino]benzonitrile

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Chemical information

Composition
Formula: C28H30N8O2 / Number of atoms: 68 / Formula weight: 510.59 / Formal charge: 0
Others

7so1

Type: non-polymer / PDB classification: HETAIN / Three letter code: 9W3 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7SO1
History
Create componentOct 29, 2021
Initial releaseMar 16, 2022
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(cc1)Nc1nc(nc(Nc2c(C)cc(\C=C\C#N)cc2C)n1)OCCCN1CCOCC1
CACTVS 3.385Cc1cc(C=CC#N)cc(C)c1Nc2nc(Nc3ccc(cc3)C#N)nc(OCCCN4CCOCC4)n2
OpenEye OEToolkits 2.0.7Cc1cc(cc(c1Nc2nc(nc(n2)OCCCN3CCOCC3)Nc4ccc(cc4)C#N)C)C=CC#N

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SMILES CANONICAL

CACTVS 3.385Cc1cc(\C=C\C#N)cc(C)c1Nc2nc(Nc3ccc(cc3)C#N)nc(OCCCN4CCOCC4)n2
OpenEye OEToolkits 2.0.7Cc1cc(cc(c1Nc2nc(nc(n2)OCCCN3CCOCC3)Nc4ccc(cc4)C#N)C)/C=C/C#N

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InChI

InChI 1.03InChI=1S/C28H30N8O2/c1-20-17-23(5-3-10-29)18-21(2)25(20)32-27-33-26(31-24-8-6-22(19-30)7-9-24)34-28(35-27)38-14-4-11-36-12-15-37-16-13-36/h3,5-9,17-18H,4,11-16H2,1-2H3,(H2,31,32,33,34,35)/b5-3+

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InChIKey

InChI 1.03IRRZMAXYIYCORM-HWKANZROSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-[(4-{4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino}-6-[3-(morpholin-4-yl)propoxy]-1,3,5-triazin-2-yl)amino]benzonitrile
OpenEye OEToolkits 2.0.74-[[4-[[4-[(~{E})-2-cyanoethenyl]-2,6-dimethyl-phenyl]amino]-6-(3-morpholin-4-ylpropoxy)-1,3,5-triazin-2-yl]amino]benzenecarbonitrile

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PDB entries

Showing all 3 items

PDB-7so1:
Crystal Structure of HIV-1 Reverse Transcriptase in Complex with (E)-4-((4-((4-(2-cyanovinyl)-2,6-dimethylphenyl)amino)-6-(3-morpholinopropoxy)-1,3,5-triazin-2-yl)amino)benzonitrile (JLJ564)

PDB-7so2:
Crystal Structure of HIV-1 Reverse Transcriptase Y181C Variant in Complex with (E)-4-((4-((4-(2-cyanovinyl)-2,6-dimethylphenyl)amino)-6-(3-morpholinopropoxy)-1,3,5-triazin-2-yl)amino)benzonitrile (JLJ564)

PDB-7so3:
Crystal Structure of HIV-1 Reverse Transcriptase K103N/Y181C Variant in Complex with (E)-4-((4-((4-(2-cyanovinyl)-2,6-dimethylphenyl)amino)-6-(3-morpholinopropoxy)-1,3,5-triazin-2-yl)amino)benzonitrile (JLJ564)

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