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- ChemComp-65B: 4-({6-AMINO-5-BROMO-2-[(4-CYANOPHENYL)AMINO]PYRIMIDIN-4-YL}OXY)-3... -

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Basic information

EntryDatabase: PDB chemical components / ID: 65B
NameName: 4-({6-amino-5-bromo-2-[(4-cyanophenyl)amino]pyrimidin-4-yl}oxy)-3,5-dimethylbenzonitrile
Synonyms: Etravine; Etravirine

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Chemical information

Composition
Formula: C20H15BrN6O / Number of atoms: 43 / Formula weight: 435.277 / Formal charge: 0
Others

1sv5

Type: NON-POLYMER / PDB classification: HETAD / Three letter code: 65B / Ideal coordinates details: Corina / Model coordinates PDB-ID: 1SV5
History
Create componentApr 15, 2004
Modify descriptorJun 4, 2011
Modify synonymsJul 12, 2012
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / CompTox / DrugBank / GtoPharmacology / PubChem / SureChEMBL / 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#Cc3cc(c(Oc1nc(nc(c1Br)N)Nc2ccc(C#N)cc2)c(c3)C)C
CACTVS 3.370Cc1cc(cc(C)c1Oc2nc(Nc3ccc(cc3)C#N)nc(N)c2Br)C#N
OpenEye OEToolkits 1.7.6Cc1cc(cc(c1Oc2c(c(nc(n2)Nc3ccc(cc3)C#N)N)Br)C)C#N

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SMILES CANONICAL

CACTVS 3.370Cc1cc(cc(C)c1Oc2nc(Nc3ccc(cc3)C#N)nc(N)c2Br)C#N
OpenEye OEToolkits 1.7.6Cc1cc(cc(c1Oc2c(c(nc(n2)Nc3ccc(cc3)C#N)N)Br)C)C#N

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InChI

InChI 1.03InChI=1S/C20H15BrN6O/c1-11-7-14(10-23)8-12(2)17(11)28-19-16(21)18(24)26-20(27-19)25-15-5-3-13(9-22)4-6-15/h3-8H,1-2H3,(H3,24,25,26,27)

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InChIKey

InChI 1.03PYGWGZALEOIKDF-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-({6-amino-5-bromo-2-[(4-cyanophenyl)amino]pyrimidin-4-yl}oxy)-3,5-dimethylbenzonitrile
OpenEye OEToolkits 1.7.64-[6-azanyl-5-bromanyl-2-[(4-cyanophenyl)amino]pyrimidin-4-yl]oxy-3,5-dimethyl-benzenecarbonitrile

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PDB entries

Showing all 5 items

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HIV-1 RT with NNRTI TMC-125

PDB-3mec:
HIV-1 Reverse Transcriptase in Complex with TMC125

PDB-3med:
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PDB-9ovy:
Cryo-EM structure of human PRMT5:MEP50 in complex with SAH and compounds 16-19F and HJL-1

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