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- ChemComp-T27: 4-{[4-({4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl}amino)pyrimidin... -

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Basic information

EntryDatabase: PDB chemical components / ID: T27
NameName: 4-{[4-({4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl}amino)pyrimidin-2-yl]amino}benzonitrile
Synonyms: Rilpivirine
Commentmedication, inhibitor*YM

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Chemical information

Composition
Formula: C22H18N6 / Number of atoms: 46 / Formula weight: 366.419 / Formal charge: 0
Others

2zd1

Type: NON-POLYMER / PDB classification: HETAD / Three letter code: T27 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2ZD1
History
Create componentNov 21, 2007
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsJul 12, 2012
Modify synonymsJun 9, 2015
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEBI / ChEMBL / ChemicalBook / CompTox / DailyMed / DrugBank / HMDB / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / 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 12.01N#C\C=C\c1cc(c(c(c1)C)Nc2nc(ncc2)Nc3ccc(C#N)cc3)C
CACTVS 3.370Cc1cc(C=CC#N)cc(C)c1Nc2ccnc(Nc3ccc(cc3)C#N)n2
OpenEye OEToolkits 1.7.6Cc1cc(cc(c1Nc2ccnc(n2)Nc3ccc(cc3)C#N)C)C=CC#N

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SMILES CANONICAL

CACTVS 3.370Cc1cc(/C=C/C#N)cc(C)c1Nc2ccnc(Nc3ccc(cc3)C#N)n2
OpenEye OEToolkits 1.7.6Cc1cc(cc(c1Nc2ccnc(n2)Nc3ccc(cc3)C#N)C)/C=C/C#N

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InChI

InChI 1.03InChI=1S/C22H18N6/c1-15-12-18(4-3-10-23)13-16(2)21(15)27-20-9-11-25-22(28-20)26-19-7-5-17(14-24)6-8-19/h3-9,11-13H,1-2H3,(H2,25,26,27,28)/b4-3+

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InChIKey

InChI 1.03YIBOMRUWOWDFLG-ONEGZZNKSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-{[4-({4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl}amino)pyrimidin-2-yl]amino}benzonitrile
OpenEye OEToolkits 1.7.64-[[4-[[4-[(E)-2-cyanoethenyl]-2,6-dimethyl-phenyl]amino]pyrimidin-2-yl]amino]benzenecarbonitrile

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