4NCG_2KW_A_601
  RCSB PDB12061713523D
Coordinates from PDB:4NCG:A:601 Model:1 without hydrogens
 29 31  0  0  0  0            999 V2000
   10.9060   12.1810   15.2640   C 0  0  0  0  0  0  0  0  0  0  0  0
   10.2180   11.7640   16.3350   C 0  0  0  0  0  0  0  0  0  0  0  0
   10.2410   12.5560   14.0550   C 0  0  0  0  0  0  0  0  0  0  0  0
    8.9110   12.4570   13.9840   C 0  0  0  0  0  0  0  0  0  0  0  0
    9.7250   10.9220   22.0720   C 0  0  0  0  0  0  0  0  0  0  0  0
   10.1050   13.1030   21.1230   C 0  0  0  0  0  0  0  0  0  0  0  0
   10.0430   11.7350   20.9620   C 0  0  0  0  0  0  0  0  0  0  0  0
   10.2970   11.1600   19.7380   C 0  0  0  0  0  0  0  0  0  0  0  0
   10.6170   11.9720   18.6700   C 0  0  0  0  0  0  0  0  0  0  0  0
   10.7010   13.3400   18.8050   C 0  0  0  0  0  0  0  0  0  0  0  0
   12.4010   12.2540   15.3260   C 0  0  0  0  0  0  0  0  0  0  0  0
    8.7140   11.6690   16.2650   C 0  0  0  0  0  0  0  0  0  0  0  0
    5.9390    9.3180   16.4390   C 0  0  0  0  0  0  0  0  0  0  0  0
    6.5170   10.5630   14.2750   C 0  0  0  0  0  0  0  0  0  0  0  0
    6.7150   11.9450   14.8630   C 0  0  0  0  0  0  0  0  0  0  0  0
    6.1430    8.3980   14.1450   C 0  0  0  0  0  0  0  0  0  0  0  0
   10.4220   13.8890   20.0330   C 0  0  0  0  0  0  0  0  0  0  0  0
   12.9040   11.0340   15.5480   F 0  0  0  0  0  0  0  0  0  0  0  0
    9.5070   10.2550   22.9940   N 0  0  0  0  0  0  0  0  0  0  0  0
   10.9230   11.3880   17.4630   O 0  0  0  0  0  0  0  0  0  0  0  0
   10.5010   15.5860   20.1730  Cl 0  0  0  0  0  0  0  0  0  0  0  0
    8.1570   12.0180   15.0420   N 0  0  0  0  0  0  0  0  0  0  0  0
   12.8190   12.9880   16.3920   F 0  0  0  0  0  0  0  0  0  0  0  0
   13.0820   12.6300   14.2090   F 0  0  0  0  0  0  0  0  0  0  0  0
    8.0450   11.3140   17.2350   O 0  0  0  0  0  0  0  0  0  0  0  0
    6.6510   10.2920   13.0150   N 0  0  0  0  0  0  0  0  0  0  0  0
    6.4100    8.9580   12.9200   N 0  0  0  0  0  0  0  0  0  0  0  0
    6.2000    9.4470   15.0150   N 0  0  0  0  0  0  0  0  0  0  0  0
    5.9100    7.2200   14.3870   O 0  0  0  0  0  0  0  0  0  0  0  0
 27 26  1  0  0  0  0
 27 16  1  0  0  0  0
 26 14  2  0  0  0  0
  4  3  2  0  0  0  0
  4 22  1  0  0  0  0
  3  1  1  0  0  0  0
 16 29  2  0  0  0  0
 16 28  1  0  0  0  0
 24 11  1  0  0  0  0
 14 15  1  0  0  0  0
 14 28  1  0  0  0  0
 15 22  1  0  0  0  0
 28 13  1  0  0  0  0
 22 12  1  0  0  0  0
  1 11  1  0  0  0  0
  1  2  2  0  0  0  0
 11 18  1  0  0  0  0
 11 23  1  0  0  0  0
 12  2  1  0  0  0  0
 12 25  2  0  0  0  0
  2 20  1  0  0  0  0
 20  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9  8  1  0  0  0  0
 10 17  1  0  0  0  0
  8  7  2  0  0  0  0
 17 21  1  0  0  0  0
 17  6  2  0  0  0  0
  7  6  1  0  0  0  0
  7  5  1  0  0  0  0
  5 19  3  0  0  0  0
A    1
C8
A    2
C7
A    3
C9
A    4
C10
A    5
C6
A    6
C5
A    7
C4
A    8
C3
A    9
C2
A   10
C1
A   11
C13
A   12
C12
A   13
C24
A   14
C18
A   15
C17
A   16
C21
A   17
C
A   18
F
A   19
N
A   20
O
A   21
CL
A   22
N11
A   23
F14
A   24
F15
A   25
O16
A   26
N19
A   27
N20
A   28
N22
A   29
O23
M  END
>  <InstanceId>
4NCG_2KW_A_601

>  <ChemCompId>
2KW

>  <PdbId>
4NCG

>  <ChainId>
A

>  <ResidueNumber>
601

>  <InsertionCode>


>  <Model>
1

>  <AltIds>


>  <MissingHeavyAtoms>
0

>  <ObservedFormula>
C17 N5 O3 F3 Cl

>  <Name>
3-chloro-5-({1-[(4-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]-2-oxo-4-(trifluoromethyl)-1,2-dihydropyridin-3-yl}oxy)benzonitrile

>  <SystematicName>
3-chloranyl-5-[1-[(4-methyl-5-oxidanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-oxidanylidene-4-(trifluoromethyl)pyridin-3-yl]oxy-benzenecarbonitrile

>  <Synonyms>


>  <Type>
NON-POLYMER

>  <Formula>
C17 H11 Cl F3 N5 O3

>  <MolecularWeight>
425.749

>  <ModifiedDate>
2014-02-07

>  <Parent>


>  <OneLetterCode>


>  <SubcomponentList>


>  <AmbiguousFlag>
N

>  <InChI>
InChI=1S/C17H11ClF3N5O3/c1-25-13(23-24-16(25)28)8-26-3-2-12(17(19,20)21)14(15(26)27)29-11-5-9(7-22)4-10(18)6-11/h2-6H,8H2,1H3,(H,24,28)

>  <InChIKey>
ZIAOVIPSKUPPQW-UHFFFAOYSA-N

>  <SMILES>
CN1C(=NNC1=O)CN2C=CC(=C(C2=O)Oc3cc(cc(c3)Cl)C#N)C(F)(F)F

$$$$