1KSW_NBS_A_1
  RCSB PDB12061703073D
Coordinates from PDB:1KSW:A:1 Model:1 without hydrogens
 34 37  0  0  0  0            999 V2000
   -4.7070   48.1450   -1.9340   P 0  0  0  0  0  0  0  0  0  0  0  0
   -5.0240   48.6850   -3.2930   O 0  0  0  0  0  0  0  0  0  0  0  0
   -5.8080   48.2840   -0.9090   O 0  0  0  0  0  0  0  0  0  0  0  0
   -3.9720   46.8260   -1.9400   O 0  0  0  0  0  0  0  0  0  0  0  0
   -3.5430   50.2600   -0.2760   P 0  0  0  0  0  0  0  0  0  0  0  0
   -2.6870   51.4060   -0.6610   O 0  0  0  0  0  0  0  0  0  0  0  0
   -4.8480   50.5340    0.3820   O 0  0  0  0  0  0  0  0  0  0  0  0
   -3.5640   49.3110   -1.6210   O 0  0  0  0  0  0  0  0  0  0  0  0
   -2.6100   49.4210    0.7400   O 0  0  0  0  0  0  0  0  0  0  0  0
   -1.5730   48.5330    0.3070   C 0  0  0  0  0  0  0  0  0  0  0  0
   -0.6510   49.1140   -0.7840   C 0  0  0  0  0  0  0  0  0  0  0  0
   -0.0100   50.3640   -0.3810   O 0  0  0  0  0  0  0  0  0  0  0  0
    1.2840   50.0480    0.1960   C 0  0  0  0  0  0  0  0  0  0  0  0
    1.2160   50.2210    1.6630   N 0  0  0  0  0  0  0  0  0  0  0  0
    2.2810   50.3380    2.5230   C 0  0  0  0  0  0  0  0  0  0  0  0
    3.5890   50.2680    2.2000   N 0  0  0  0  0  0  0  0  0  0  0  0
    4.3560   50.4370    3.2780   C 0  0  0  0  0  0  0  0  0  0  0  0
    3.9830   50.6480    4.5380   N 0  0  0  0  0  0  0  0  0  0  0  0
    2.6670   50.7150    4.8390   C 0  0  0  0  0  0  0  0  0  0  0  0
    2.3000   50.9860    6.1610   N 0  0  0  0  0  0  0  0  0  0  0  0
    0.9770   50.7440    6.7120   C 0  0  0  0  0  0  0  0  0  0  0  0
    0.0740   52.0090    6.7670   C 0  0  0  0  0  0  0  0  0  0  0  0
   -0.8340   52.1600    7.8060   C 0  0  0  0  0  0  0  0  0  0  0  0
   -1.7040   53.2770    7.8560   C 0  0  0  0  0  0  0  0  0  0  0  0
   -1.6410   54.2420    6.8390   C 0  0  0  0  0  0  0  0  0  0  0  0
   -0.7240   54.0910    5.7980   C 0  0  0  0  0  0  0  0  0  0  0  0
    0.1390   52.9660    5.7740   C 0  0  0  0  0  0  0  0  0  0  0  0
    1.7540   50.5600    3.7720   C 0  0  0  0  0  0  0  0  0  0  0  0
    0.3700   50.5660    3.7120   N 0  0  0  0  0  0  0  0  0  0  0  0
    0.1070   50.3590    2.4570   C 0  0  0  0  0  0  0  0  0  0  0  0
    1.6020   48.6060   -0.1670   C 0  0  0  0  0  0  0  0  0  0  0  0
    2.8500   48.5220   -0.8500   O 0  0  0  0  0  0  0  0  0  0  0  0
    0.4700   48.1430   -1.0510   C 0  0  0  0  0  0  0  0  0  0  0  0
    0.8100   48.2310   -2.4170   O 0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 33  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 31  1  0  0  0  0
 14 15  1  0  0  0  0
 14 30  1  0  0  0  0
 15 16  2  0  0  0  0
 15 28  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 28  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 27  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
A    1
PB
A    2
O4P
A    3
O5P
A    4
O6P
A    5
PA
A    6
O1P
A    7
O2P
A    8
O3P
A    9
O5'
A   10
C5'
A   11
C4'
A   12
O4'
A   13
C1'
A   14
N9
A   15
C4
A   16
N3
A   17
C2
A   18
N1
A   19
C6
A   20
N6
A   21
CB1
A   22
CB2
A   23
CB3
A   24
CB4
A   25
CB5
A   26
CB6
A   27
CB7
A   28
C5
A   29
N7
A   30
C8
A   31
C2'
A   32
O2'
A   33
C3'
A   34
O3'
M  END
>  <InstanceId>
1KSW_NBS_A_1

>  <ChemCompId>
NBS

>  <PdbId>
1KSW

>  <ChainId>
A

>  <ResidueNumber>
1

>  <InsertionCode>


>  <Model>
1

>  <AltIds>


>  <MissingHeavyAtoms>
0

>  <ObservedFormula>
C17 N5 O10 P2

>  <Name>
N6-BENZYL ADENOSINE-5'-DIPHOSPHATE

>  <SystematicName>
[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(phenylmethylamino)purin-9-yl]oxolan-2-yl]methyl phosphono hydrogen phosphate

>  <Synonyms>


>  <Type>
NON-POLYMER

>  <Formula>
C17 H21 N5 O10 P2

>  <MolecularWeight>
517.324

>  <ModifiedDate>
2011-06-04

>  <Parent>


>  <OneLetterCode>


>  <SubcomponentList>


>  <AmbiguousFlag>
N

>  <InChI>
InChI=1S/C17H21N5O10P2/c23-13-11(7-30-34(28,29)32-33(25,26)27)31-17(14(13)24)22-9-21-12-15(19-8-20-16(12)22)18-6-10-4-2-1-3-5-10/h1-5,8-9,11,13-14,17,23-24H,6-7H2,(H,28,29)(H,18,19,20)(H2,25,26,27)/t11-,13-,14-,17-/m1/s1

>  <InChIKey>
MRHGMAGSDAQUFH-LSCFUAHRSA-N

>  <SMILES>
c1ccc(cc1)CNc2c3c(ncn2)n(cn3)[C@H]4[C@@H]([C@@H]([C@H](O4)CO[P@@](=O)(O)OP(=O)(O)O)O)O

$$$$
