4KFJ_1R0_A_202
  RCSB PDB12061713213D
Coordinates from PDB:4KFJ:A:202 Model:1 without hydrogens
 31 34  0  0  0  0            999 V2000
   15.0910    3.0250   18.9630   C 0  0  0  0  0  0  0  0  0  0  0  0
   15.6710    4.4200   18.9170   C 0  0  0  0  0  0  0  0  0  0  0  0
   16.9990    4.1330   18.9240   C 0  0  0  0  0  0  0  0  0  0  0  0
   17.6300    3.9070   17.7740   N 0  0  0  0  0  0  0  0  0  0  0  0
   18.9300    3.5780   17.7750   C 0  0  0  0  0  0  0  0  0  0  0  0
   19.5420    3.3620   16.6140   N 0  0  0  0  0  0  0  0  0  0  0  0
   19.6070    3.4720   18.9230   N 0  0  0  0  0  0  0  0  0  0  0  0
   18.9980    3.6950   20.1020   C 0  0  0  0  0  0  0  0  0  0  0  0
   19.6000    3.5980   21.2890   N 0  0  0  0  0  0  0  0  0  0  0  0
   17.6590    4.0120   20.1350   C 0  0  0  0  0  0  0  0  0  0  0  0
   16.9710    4.2380   21.3800   C 0  0  0  0  0  0  0  0  0  0  0  0
   16.4020    4.4140   22.3480   C 0  0  0  0  0  0  0  0  0  0  0  0
   15.6270    4.6320   23.5680   C 0  0  0  0  0  0  0  0  0  0  0  0
   14.4580    3.8350   23.4840   C 0  0  0  0  0  0  0  0  0  0  0  0
   14.5040    2.4190   23.3400   C 0  0  0  0  0  0  0  0  0  0  0  0
   13.2280    4.5080   23.5100   C 0  0  0  0  0  0  0  0  0  0  0  0
   12.0590    3.7650   23.4330   C 0  0  0  0  0  0  0  0  0  0  0  0
   10.7620    4.2040   23.4290   O 0  0  0  0  0  0  0  0  0  0  0  0
   10.4690    5.5800   23.5280   C 0  0  0  0  0  0  0  0  0  0  0  0
   12.1620    2.4190   23.3000   C 0  0  0  0  0  0  0  0  0  0  0  0
   13.3060    1.6720   23.2810   C 0  0  0  0  0  0  0  0  0  0  0  0
   13.1830    0.2620   23.1150   C 0  0  0  0  0  0  0  0  0  0  0  0
   11.9890   -0.5180   23.1090   C 0  0  0  0  0  0  0  0  0  0  0  0
   10.7020    0.0010   23.2620   C 0  0  0  0  0  0  0  0  0  0  0  0
    9.5430   -0.7470   23.2340   C 0  0  0  0  0  0  0  0  0  0  0  0
    9.6320   -2.1180   23.0600   N 0  0  0  0  0  0  0  0  0  0  0  0
   10.8950   -2.6800   22.9020   C 0  0  0  0  0  0  0  0  0  0  0  0
   12.0480   -1.9080   22.9210   C 0  0  0  0  0  0  0  0  0  0  0  0
   13.2430   -2.5760   22.7410   C 0  0  0  0  0  0  0  0  0  0  0  0
   14.3940   -1.8280   22.7620   C 0  0  0  0  0  0  0  0  0  0  0  0
   14.3510   -0.4500   22.9560   C 0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  4  5  2  0  0  0  0
  4  3  1  0  0  0  0
  5  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2  1  1  0  0  0  0
  7  8  2  0  0  0  0
  3 10  2  0  0  0  0
  8 10  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  3  0  0  0  0
 12 13  1  0  0  0  0
 29 30  2  0  0  0  0
 29 28  1  0  0  0  0
 30 31  1  0  0  0  0
 27 28  2  0  0  0  0
 27 26  1  0  0  0  0
 28 23  1  0  0  0  0
 31 22  2  0  0  0  0
 26 25  2  0  0  0  0
 23 22  1  0  0  0  0
 23 24  2  0  0  0  0
 22 21  1  0  0  0  0
 25 24  1  0  0  0  0
 21 20  2  0  0  0  0
 21 15  1  0  0  0  0
 20 17  1  0  0  0  0
 15 14  2  0  0  0  0
 18 17  1  0  0  0  0
 18 19  1  0  0  0  0
 17 16  2  0  0  0  0
 14 16  1  0  0  0  0
 14 13  1  0  0  0  0
A    1
CAA
A    2
CAP
A    3
C4
A    4
N3
A    5
C2
A    6
NAC
A    7
N1
A    8
C6
A    9
NAD
A   10
C5
A   11
CAF
A   12
CAE
A   13
CAQ
A   14
CAW
A   15
CAN
A   16
CAM
A   17
CAY
A   18
OAU
A   19
CAB
A   20
CAO
A   21
CAZ
A   22
CBC
A   23
CBE
A   24
CAK
A   25
CAH
A   26
NAR
A   27
CAL
A   28
CBD
A   29
CAJ
A   30
CAG
A   31
CAI
M  END
>  <InstanceId>
4KFJ_1R0_A_202

>  <ChemCompId>
1R0

>  <PdbId>
4KFJ

>  <ChainId>
A

>  <ResidueNumber>
202

>  <InsertionCode>


>  <Model>
1

>  <AltIds>


>  <MissingHeavyAtoms>
0

>  <ObservedFormula>
C25 N5 O

>  <Name>
6-ethyl-5-{3-[3-(isoquinolin-5-yl)-5-methoxyphenyl]prop-1-yn-1-yl}pyrimidine-2,4-diamine

>  <SystematicName>
6-ethyl-5-[3-(3-isoquinolin-5-yl-5-methoxy-phenyl)prop-1-ynyl]pyrimidine-2,4-diamine

>  <Synonyms>


>  <Type>
NON-POLYMER

>  <Formula>
C25 H23 N5 O

>  <MolecularWeight>
409.483

>  <ModifiedDate>
2013-10-04

>  <Parent>


>  <OneLetterCode>


>  <SubcomponentList>


>  <AmbiguousFlag>
N

>  <InChI>
InChI=1S/C25H23N5O/c1-3-23-22(24(26)30-25(27)29-23)9-4-6-16-12-18(14-19(13-16)31-2)20-8-5-7-17-15-28-11-10-21(17)20/h5,7-8,10-15H,3,6H2,1-2H3,(H4,26,27,29,30)

>  <InChIKey>
IZQBFFXMDOOSIE-UHFFFAOYSA-N

>  <SMILES>
CCc1c(c(nc(n1)N)N)C#CCc2cc(cc(c2)OC)c3cccc4c3ccnc4

$$$$
