
 ATPgammaS

 43 45  0  0  0  0  0  0  0  0999 V2000
   -1.6957   -1.4971   -0.0689 C   0  0  0  0  0
   -0.5999   -0.7613    0.1836 N   0  0  0  0  0
   -0.8768    0.2590    1.0119 C   0  0  0  0  0
   -2.1037    0.5401    1.5927 C   0  0  0  0  0
   -3.1753   -0.3052    1.2521 C   0  0  0  0  0
   -2.9487   -1.3488    0.4241 N   0  0  0  0  0
   -4.4637   -0.1369    1.7657 N   0  0  0  0  0
   -2.0186    1.6126    2.4538 N   0  0  0  0  0
   -0.7658    2.0112    2.3458 C   0  0  0  0  0
   -0.0411    1.2486    1.4584 N   0  0  0  0  0
    1.3491    1.4475    1.0604 C   0  0  0  0  0
    1.5472    2.3477   -0.1614 C   0  0  0  0  0
    1.5992    3.7140    0.4925 C   0  0  0  0  0
    2.4252    3.4281    1.7497 C   0  0  0  0  0
    2.0437    2.0809    2.1725 O   0  0  0  0  0
    3.9452    3.5326    1.6296 C   0  0  0  0  0
    4.2997    4.8810    1.4115 O   0  0  0  0  0
    5.8774    5.2144    1.2038 P   0  0  0  0  0
    6.0171    6.7231    1.1322 O   0  0  0  0  0
    6.5977    4.5224    2.3583 O   0  0  0  0  0
    6.2260    4.4630   -0.1639 O   0  0  0  0  0
    5.5262    4.3636   -1.6172 P   0  0  0  0  0
    4.1076    3.8546   -1.3845 O   0  0  0  0  0
    5.7066    5.6886   -2.3280 O   0  0  0  0  0
    6.4672    3.2223   -2.2390 O   0  0  0  0  0
    6.6119    2.3431   -3.5821 P   0  0  0  0  0
    7.1798    3.4518   -5.1401 S   0  0  0  0  0
    7.7374    1.3458   -3.2591 O   0  0  0  0  0
    5.2830    1.6348   -3.8432 O   0  0  0  0  0
    1.9865    4.7553   -0.3720 O   0  0  0  0  0
    0.5276    2.2845   -1.1583 O   0  0  0  0  0
   -1.5528   -2.3232   -0.7578 H   0  0  0  0  0
   -4.9528   -1.0180    1.7886 H   0  0  0  0  0
   -4.4477    0.4311    2.6055 H   0  0  0  0  0
   -0.3257    2.8476    2.8749 H   0  0  0  0  0
    1.7831    0.4536    0.9097 H   0  0  0  0  0
    2.4976    2.0978   -0.6436 H   0  0  0  0  0
    0.5829    3.9835    0.8026 H   0  0  0  0  0
    2.1065    4.1175    2.5401 H   0  0  0  0  0
    4.3353    2.8720    0.8506 H   0  0  0  0  0
    4.3917    3.1914    2.5707 H   0  0  0  0  0
    2.8786    4.5055   -0.7662 H   0  0  0  0  0
    0.8977    2.8566   -1.8671 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  2  0  0  0
  1 32  1  0  0  0
  2  3  1  0  0  0
  3 10  1  0  0  0
  3  4  2  0  0  0
  4  8  1  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5  7  1  0  0  0
  7 33  1  0  0  0
  7 34  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
  9 35  1  0  0  0
 10 11  1  0  0  0
 11 15  1  0  0  0
 11 12  1  0  0  0
 11 36  1  0  0  0
 12 13  1  0  0  0
 12 31  1  0  0  0
 12 37  1  0  0  0
 13 14  1  0  0  0
 13 30  1  0  0  0
 13 38  1  0  0  0
 14 15  1  0  0  0
 14 16  1  0  0  0
 14 39  1  0  0  0
 16 17  1  0  0  0
 16 40  1  0  0  0
 16 41  1  0  0  0
 17 18  1  0  0  0
 18 21  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 21 22  1  0  0  0
 22 25  1  0  0  0
 22 24  1  0  0  0
 22 23  2  0  0  0
 25 26  1  0  0  0
 26 29  1  0  0  0
 26 28  1  0  0  0
 26 27  2  0  0  0
 30 42  1  0  0  0
 31 43  1  0  0  0
M  CHG  4  20  -1  24  -1  28  -1  29  -1
M  END

>  <Chemical Name>
ATPgammaS

>  <PubChem CID>
44123300

>  <Formula>
C10H12N5O12P3S-4

>  <Molecular Weight>
519.210000

>  <IUPAC Name>
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] dioxidophosphinothioyl phosphate

>  <XlogP>
-4.300

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
17

>  <Canonical SMILES>
C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)COP(=O)([O-])OP(=O)([O-])OP(=S)([O-])[O-])O)O

>  <Isomeric SMILES>
C1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])OP(=O)([O-])OP(=S)([O-])[O-])O)O

>  <InChI Std. ID>
InChI=1S/C10H16N5O12P3S/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(25-10)1-24-28(18,19)26-29(20,21)27-30(22,23)31/h2-4,6-7,10,16-17H,1H2,(H,18,19)(H,20,21)(H2,11,12,13)(H2,22,23,31)/p-4/t4-,6-,7-,10-/m1/s1

>  <InChI Key>
NLTUCYMLOPLUHL-KQYNXXCUSA-J

