5IH6_AUG_A_305
  RCSB PDB12061718103D
Coordinates from PDB:5IH6:A:305 Model:1 without hydrogens
 20 22  0  0  0  0            999 V2000
  -44.5580   19.0190    3.0450   N 0  0  0  0  0  0  0  0  0  0  0  0
  -45.2920   20.1280    3.3250   C 0  0  0  0  0  0  0  0  0  0  0  0
  -44.9450   21.3390    2.9510   N 0  0  0  0  0  0  0  0  0  0  0  0
  -43.7810   21.4710    2.2360   C 0  0  0  0  0  0  0  0  0  0  0  0
  -42.9920   20.3780    1.9310   C 0  0  0  0  0  0  0  0  0  0  0  0
  -43.3950   19.1020    2.3430   C 0  0  0  0  0  0  0  0  0  0  0  0
  -43.4380   22.7320    1.8430   N 0  0  0  0  0  0  0  0  0  0  0  0
  -42.2690   22.8410    1.1400   C 0  0  0  0  0  0  0  0  0  0  0  0
  -41.4530   21.7040    0.8790   C 0  0  0  0  0  0  0  0  0  0  0  0
  -41.8640   20.4810    1.2110   N 0  0  0  0  0  0  0  0  0  0  0  0
  -40.2700   21.8650    0.0090   C 0  0  0  0  0  0  0  0  0  0  0  0
  -39.3690   22.9120    0.0570   C 0  0  0  0  0  0  0  0  0  0  0  0
  -38.3630   23.0290   -0.9110   C 0  0  0  0  0  0  0  0  0  0  0  0
  -38.3240   22.1080   -1.9910   C 0  0  0  0  0  0  0  0  0  0  0  0
  -39.3300   21.0770   -2.0930   C 0  0  0  0  0  0  0  0  0  0  0  0
  -40.2860   20.9890   -1.0950   C 0  0  0  0  0  0  0  0  0  0  0  0
  -42.5020   18.0450    1.9830   N 0  0  0  0  0  0  0  0  0  0  0  0
  -46.5190   20.0970    4.0720   N 0  0  0  0  0  0  0  0  0  0  0  0
  -41.8290   24.1510    0.7380   N 0  0  0  0  0  0  0  0  0  0  0  0
  -39.5140   19.6830   -3.5100  Br 0  0  0  0  0  0  0  0  0  0  0  0
 20 15  1  0  0  0  0
 15 14  2  0  0  0  0
 15 16  1  0  0  0  0
 14 13  1  0  0  0  0
 16 11  2  0  0  0  0
 13 12  2  0  0  0  0
 11 12  1  0  0  0  0
 11  9  1  0  0  0  0
 19  8  1  0  0  0  0
  9  8  2  0  0  0  0
  9 10  1  0  0  0  0
  8  7  1  0  0  0  0
 10  5  2  0  0  0  0
  7  4  2  0  0  0  0
  5  4  1  0  0  0  0
  5  6  1  0  0  0  0
 17  6  1  0  0  0  0
  4  3  1  0  0  0  0
  6  1  2  0  0  0  0
  3  2  2  0  0  0  0
  1  2  1  0  0  0  0
  2 18  1  0  0  0  0
A    1
N01
A    2
C02
A    3
N03
A    4
C04
A    5
C05
A    6
C06
A    7
N07
A    8
C08
A    9
C09
A   10
N10
A   11
C11
A   12
C12
A   13
C13
A   14
C14
A   15
C15
A   16
C16
A   17
N17
A   18
N18
A   19
N19
A   20
BR
M  END
>  <InstanceId>
5IH6_AUG_A_305

>  <ChemCompId>
AUG

>  <PdbId>
5IH6

>  <ChainId>
A

>  <ResidueNumber>
305

>  <InsertionCode>


>  <Model>
1

>  <AltIds>


>  <MissingHeavyAtoms>
0

>  <ObservedFormula>
C12 N7 Br

>  <Name>
6-(3-bromophenyl)pteridine-2,4,7-triamine

>  <SystematicName>
6-(3-bromophenyl)pteridine-2,4,7-triamine

>  <Synonyms>


>  <Type>
NON-POLYMER

>  <Formula>
C12 H10 Br N7

>  <MolecularWeight>
332.159

>  <ModifiedDate>
2016-04-08

>  <Parent>


>  <OneLetterCode>


>  <SubcomponentList>


>  <AmbiguousFlag>
N

>  <InChI>
InChI=1S/C12H10BrN7/c13-6-3-1-2-5(4-6)7-9(14)18-11-8(17-7)10(15)19-12(16)20-11/h1-4H,(H6,14,15,16,18,19,20)

>  <InChIKey>
UWFFWZGQGRBIBG-UHFFFAOYSA-N

>  <SMILES>
c1cc(cc(c1)Br)c2c(nc3c(n2)c(nc(n3)N)N)N

$$$$
