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- ChemComp-4XO: 6-({4-[(4-cyanophenyl)amino]-1,3,5-triazin-2-yl}amino)-5,7-dimeth... -

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Basic information

EntryDatabase: PDB chemical components / ID: 4XO
NameName: 6-({4-[(4-cyanophenyl)amino]-1,3,5-triazin-2-yl}amino)-5,7-dimethylindolizine-2-carbonitrile

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Chemical information

Composition
Formula: C21H16N8 / Number of atoms: 45 / Formula weight: 380.405 / Formal charge: 0
Others

5c24

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 4XO / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5C24
History
Create componentJun 17, 2015
Initial releaseJul 29, 2015
External linksUniChem / ChemSpider / PubChem / 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 12.01c1c(cn4c1cc(c(Nc2ncnc(n2)Nc3ccc(C#N)cc3)c4C)C)C#N
CACTVS 3.385Cc1cc2cc(cn2c(C)c1Nc3ncnc(Nc4ccc(cc4)C#N)n3)C#N
OpenEye OEToolkits 1.9.2Cc1cc2cc(cn2c(c1Nc3ncnc(n3)Nc4ccc(cc4)C#N)C)C#N

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SMILES CANONICAL

CACTVS 3.385Cc1cc2cc(cn2c(C)c1Nc3ncnc(Nc4ccc(cc4)C#N)n3)C#N
OpenEye OEToolkits 1.9.2Cc1cc2cc(cn2c(c1Nc3ncnc(n3)Nc4ccc(cc4)C#N)C)C#N

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InChI

InChI 1.03InChI=1S/C21H16N8/c1-13-7-18-8-16(10-23)11-29(18)14(2)19(13)27-21-25-12-24-20(28-21)26-17-5-3-15(9-22)4-6-17/h3-8,11-12H,1-2H3,(H2,24,25,26,27,28)

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InChIKey

InChI 1.03IYSJEEHVVBKNIW-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.016-({4-[(4-cyanophenyl)amino]-1,3,5-triazin-2-yl}amino)-5,7-dimethylindolizine-2-carbonitrile
OpenEye OEToolkits 1.9.26-[[4-[(4-cyanophenyl)amino]-1,3,5-triazin-2-yl]amino]-5,7-dimethyl-indolizine-2-carbonitrile

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PDB entries

Showing all 1 items

PDB-5c24:
Crystal Structure of HIV-1 Reverse Transcriptase in Complex with 7-((4-((4-cyanophenyl)amino)-1,3,5-triazin-2-yl)amino)-6,8-dimethylindolizine-2-carbonitrile (JLJ605), a non-nucleoside inhibitor

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