Marvin  01171215442D          

 28 30  0  0  0  0            999 V2000
   16.6292   -7.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3289   -8.3736    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.0434   -7.9612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0434   -7.1361    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.3437   -6.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6292   -7.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8999   -6.7235    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   17.3437   -5.9014    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.7689   -8.3801    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4767   -7.9715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1747   -8.3746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8892   -7.9621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8893   -7.1370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1913   -6.7339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4768   -7.1464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6132   -6.7190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3277   -6.3065    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.9147   -9.2072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6438   -9.6281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6439  -10.4521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9303  -10.8641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2011  -10.4431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2011   -9.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9304  -11.6807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9297  -12.5047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5028   -9.2161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3437   -9.2242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9147   -8.3822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  3  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 18 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  3  0  0  0  0
 23 26  1  0  0  0  0
 19 27  1  0  0  0  0
 18 28  1  0  0  0  0
  1 28  1  0  0  0  0
M  END
> <ID>
CHEBI:63589

> <NAME>
etravirine

> <DEFINITION>
An aminopyrimidine that consists of 2,6-diaminopyrimidine bearing a bromo substituent at position 5, a 4-cyano-2,6-dimethylphenoxy substituent at position 4 and having a 4-cyanophenyl substituent attached to the 2-amino group. NNRTI of HIV-1, binds directly to RT and blocks RNA-dependent and DNA-dependent DNA polymerase activities

> <STAR>
3

> <IUPAC_NAME>
4-({6-amino-5-bromo-2-[(4-cyanophenyl)amino]pyrimidin-4-yl}oxy)-3,5-dimethylbenzonitrile

> <INN>
etravirine

> <FORMULA>
C20H15BrN6O

> <MASS>
435.27700

> <MONOISOTOPIC_MASS>
434.04907

> <CHARGE>
0

> <SMILES>
Cc1cc(cc(C)c1Oc1nc(Nc2ccc(cc2)C#N)nc(N)c1Br)C#N

> <INCHI>
InChI=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)

> <INCHIKEY>
PYGWGZALEOIKDF-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
269055-15-4

> <REAXYS_REGISTRY_NUMBER>
8945855

> <CHEMIDPLUS>
269055-15-4

> <DRUGBANK_ACCESSION>
DB06414

> <KEGG_DRUG_ACCESSION>
D04112

> <WIKIPEDIA_ACCESSION>
Etravirine

> <PUBMED_CITATION>
21114458; 21142266; 21173188; 21189339; 21383098; 21464253; 21557669; 21600016; 21637112; 21881478; 22011983; 22089378; 22190606; 25017682

$$$$