3TTJ_JBI_A_465
  RCSB PDB12061710563D
Coordinates from PDB:3TTJ:A:465 Model:1 without hydrogens
 31 35  0  0  0  0            999 V2000
   21.1560    8.4700   31.8570   C 0  0  0  0  0  0  0  0  0  0  0  0
   19.8610   10.9390   35.3800   F 0  0  0  0  0  0  0  0  0  0  0  0
   20.1700    5.9710   32.1430   N 0  0  0  0  0  0  0  0  0  0  0  0
   27.1140    5.0640   29.0550   O 0  0  0  0  0  0  0  0  0  0  0  0
   19.9580    8.2670   32.5200   C 0  0  0  0  0  0  0  0  0  0  0  0
   21.8260    7.4190   31.3590   N 0  0  0  0  0  0  0  0  0  0  0  0
   19.4760    6.9720   32.6510   C 0  0  0  0  0  0  0  0  0  0  0  0
   21.3810    9.7820   31.8910   N 0  0  0  0  0  0  0  0  0  0  0  0
   21.3360    6.1740   31.5070   C 0  0  0  0  0  0  0  0  0  0  0  0
   19.4990    9.4550   32.9200   N 0  0  0  0  0  0  0  0  0  0  0  0
   20.3730   10.3770   32.5260   C 0  0  0  0  0  0  0  0  0  0  0  0
   21.9740    5.1110   31.0090   N 0  0  0  0  0  0  0  0  0  0  0  0
   22.5480   10.4690   31.2970   C 0  0  0  0  0  0  0  0  0  0  0  0
   20.2660   11.6930   32.7460   N 0  0  0  0  0  0  0  0  0  0  0  0
   23.2270    5.1230   30.5340   C 0  0  0  0  0  0  0  0  0  0  0  0
   19.2860   12.2470   33.4750   C 0  0  0  0  0  0  0  0  0  0  0  0
   23.8390    9.7120   31.6240   C 0  0  0  0  0  0  0  0  0  0  0  0
   24.7150    9.9780   30.4070   C 0  0  0  0  0  0  0  0  0  0  0  0
   23.7390    9.8110   29.2450   C 0  0  0  0  0  0  0  0  0  0  0  0
   22.4370   10.4430   29.7540   C 0  0  0  0  0  0  0  0  0  0  0  0
   19.0830   11.8800   34.8060   C 0  0  0  0  0  0  0  0  0  0  0  0
   18.0750   12.4730   35.5550   C 0  0  0  0  0  0  0  0  0  0  0  0
   17.2580   13.4490   34.9820   C 0  0  0  0  0  0  0  0  0  0  0  0
   17.4610   13.8280   33.6570   C 0  0  0  0  0  0  0  0  0  0  0  0
   18.4740   13.2290   32.9080   C 0  0  0  0  0  0  0  0  0  0  0  0
   23.6250    6.0390   29.5660   C 0  0  0  0  0  0  0  0  0  0  0  0
   24.9270    6.0210   29.0740   C 0  0  0  0  0  0  0  0  0  0  0  0
   25.8370    5.0770   29.5430   C 0  0  0  0  0  0  0  0  0  0  0  0
   25.4380    4.1560   30.5070   C 0  0  0  0  0  0  0  0  0  0  0  0
   24.1360    4.1790   30.9970   C 0  0  0  0  0  0  0  0  0  0  0  0
   27.9360    4.0870   29.7190   C 0  0  0  0  0  0  0  0  0  0  0  0
  6  1  2  0  0  0  0
  1  8  1  0  0  0  0
  1  5  1  0  0  0  0
 21  2  1  0  0  0  0
  9  3  2  0  0  0  0
  3  7  1  0  0  0  0
  4 28  1  0  0  0  0
  4 31  1  0  0  0  0
  5  7  2  0  0  0  0
  5 10  1  0  0  0  0
  6  9  1  0  0  0  0
 13  8  1  0  0  0  0
  8 11  1  0  0  0  0
 12  9  1  0  0  0  0
 11 10  2  0  0  0  0
 11 14  1  0  0  0  0
 15 12  1  0  0  0  0
 20 13  1  0  0  0  0
 13 17  1  0  0  0  0
 14 16  1  0  0  0  0
 26 15  2  0  0  0  0
 15 30  1  0  0  0  0
 25 16  2  0  0  0  0
 16 21  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  2  0  0  0  0
 23 22  1  0  0  0  0
 24 23  2  0  0  0  0
 25 24  1  0  0  0  0
 27 26  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
A    1
C1
A    2
F1
A    3
N1
A    4
O1
A    5
C2
A    6
N2
A    7
C3
A    8
N3
A    9
C4
A   10
N4
A   11
C5
A   12
N5
A   13
C6
A   14
N6
A   15
C7
A   16
C8
A   17
C9
A   18
C10
A   19
C11
A   20
C12
A   21
C13
A   22
C14
A   23
C15
A   24
C16
A   25
C17
A   26
C18
A   27
C19
A   28
C20
A   29
C21
A   30
C22
A   31
C23
M  END
>  <InstanceId>
3TTJ_JBI_A_465

>  <ChemCompId>
JBI

>  <PdbId>
3TTJ

>  <ChainId>
A

>  <ResidueNumber>
465

>  <InsertionCode>


>  <Model>
1

>  <AltIds>


>  <MissingHeavyAtoms>
0

>  <ObservedFormula>
C23 N6 O F

>  <Name>
9-cyclopentyl-N~8~-(2-fluorophenyl)-N~2~-(4-methoxyphenyl)-9H-purine-2,8-diamine

>  <SystematicName>
9-cyclopentyl-N8-(2-fluorophenyl)-N2-(4-methoxyphenyl)purine-2,8-diamine

>  <Synonyms>


>  <Type>
NON-POLYMER

>  <Formula>
C23 H23 F N6 O

>  <MolecularWeight>
418.467

>  <ModifiedDate>
2012-01-20

>  <Parent>


>  <OneLetterCode>


>  <SubcomponentList>


>  <AmbiguousFlag>
N

>  <InChI>
InChI=1S/C23H23FN6O/c1-31-17-12-10-15(11-13-17)26-22-25-14-20-21(29-22)30(16-6-2-3-7-16)23(28-20)27-19-9-5-4-8-18(19)24/h4-5,8-14,16H,2-3,6-7H2,1H3,(H,27,28)(H,25,26,29)

>  <InChIKey>
IMFVPVKPQOQCBY-UHFFFAOYSA-N

>  <SMILES>
COc1ccc(cc1)Nc2ncc3c(n2)n(c(n3)Nc4ccccc4F)C5CCCC5

$$$$
