3OUH_014_A_417
  RCSB PDB12061710103D
Coordinates from PDB:3OUH:A:417 Model:1 without hydrogens
 19 21  0  0  0  0            999 V2000
   44.7850   23.7520    3.5830   F 0  0  0  0  0  0  0  0  0  0  0  0
   45.8300   21.8910    1.9010  Cl 0  0  0  0  0  0  0  0  0  0  0  0
   36.5810   17.4900    4.3380   C 0  0  0  0  0  0  0  0  0  0  0  0
   38.6490   20.2010    5.7740   N 0  0  0  0  0  0  0  0  0  0  0  0
   35.4490   17.4850    4.9480   O 0  0  0  0  0  0  0  0  0  0  0  0
   37.6330   18.4570    4.7430   C 0  0  0  0  0  0  0  0  0  0  0  0
   39.4710   19.5230    4.8950   N 0  0  0  0  0  0  0  0  0  0  0  0
   36.8330   16.7780    3.3160   O 0  0  0  0  0  0  0  0  0  0  0  0
   37.5050   19.4690    5.7010   C 0  0  0  0  0  0  0  0  0  0  0  0
   40.8560   21.2810    4.9400   N 0  0  0  0  0  0  0  0  0  0  0  0
   38.8920   18.5630    4.2060   C 0  0  0  0  0  0  0  0  0  0  0  0
   41.4230   19.5050    3.6370   N 0  0  0  0  0  0  0  0  0  0  0  0
   40.6210   20.0150    4.5810   C 0  0  0  0  0  0  0  0  0  0  0  0
   42.0200   21.5290    4.2910   C 0  0  0  0  0  0  0  0  0  0  0  0
   42.8320   22.6360    4.3220   C 0  0  0  0  0  0  0  0  0  0  0  0
   43.9650   22.6790    3.5770   C 0  0  0  0  0  0  0  0  0  0  0  0
   44.3050   21.6270    2.8040   C 0  0  0  0  0  0  0  0  0  0  0  0
   43.5260   20.4790    2.7410   C 0  0  0  0  0  0  0  0  0  0  0  0
   42.3690   20.4370    3.4860   C 0  0  0  0  0  0  0  0  0  0  0  0
 16  1  1  0  0  0  0
  2 17  1  0  0  0  0
  8  3  2  0  0  0  0
  3  6  1  0  0  0  0
  3  5  1  0  0  0  0
  7  4  1  0  0  0  0
  9  4  2  0  0  0  0
 11  6  2  0  0  0  0
  6  9  1  0  0  0  0
 11  7  1  0  0  0  0
 13  7  1  0  0  0  0
 14 10  1  0  0  0  0
 13 10  1  0  0  0  0
 19 12  1  0  0  0  0
 12 13  2  0  0  0  0
 19 14  2  0  0  0  0
 14 15  1  0  0  0  0
 16 15  2  0  0  0  0
 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
 18 19  1  0  0  0  0
A    1
F
A    2
CL
A    3
C1
A    4
N1
A    5
O1
A    6
C2
A    7
N2
A    8
O2
A    9
C3
A   10
N3
A   11
C4
A   12
N4
A   13
C5
A   14
C6
A   15
C7
A   16
C8
A   17
C10
A   18
C11
A   19
C12
M  END
>  <InstanceId>
3OUH_014_A_417

>  <ChemCompId>
014

>  <PdbId>
3OUH

>  <ChainId>
A

>  <ResidueNumber>
417

>  <InsertionCode>


>  <Model>
1

>  <AltIds>


>  <MissingHeavyAtoms>
0

>  <ObservedFormula>
C11 N4 O2 F Cl

>  <Name>
1-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-1H-pyrazole-4-carboxylic acid

>  <SystematicName>
1-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)pyrazole-4-carboxylic acid

>  <Synonyms>


>  <Type>
NON-POLYMER

>  <Formula>
C11 H6 Cl F N4 O2

>  <MolecularWeight>
280.642

>  <ModifiedDate>
2011-06-04

>  <Parent>


>  <OneLetterCode>


>  <SubcomponentList>


>  <AmbiguousFlag>
N

>  <InChI>
InChI=1S/C11H6ClFN4O2/c12-6-1-8-9(2-7(6)13)16-11(15-8)17-4-5(3-14-17)10(18)19/h1-4H,(H,15,16)(H,18,19)

>  <InChIKey>
VOINEICHGDKMIS-UHFFFAOYSA-N

>  <SMILES>
c1c2c(cc(c1F)Cl)nc([nH]2)n3cc(cn3)C(=O)O

$$$$
