data_UKA
# 
_chem_comp.id                                    UKA 
_chem_comp.name                                  "6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxy-oxolan-2-yl]-N-[2-[(1-pyridin-2-ylpiperidin-4-yl)carbamoylamino]ethyl]purine-2-carboxamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C40 H47 N11 O6" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2011-01-12 
_chem_comp.pdbx_modified_date                    2011-06-04 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        777.871 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     UKA 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        3QAK 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
loop_
_chem_comp_atom.comp_id 
_chem_comp_atom.atom_id 
_chem_comp_atom.alt_atom_id 
_chem_comp_atom.type_symbol 
_chem_comp_atom.charge 
_chem_comp_atom.pdbx_align 
_chem_comp_atom.pdbx_aromatic_flag 
_chem_comp_atom.pdbx_leaving_atom_flag 
_chem_comp_atom.pdbx_stereo_config 
_chem_comp_atom.model_Cartn_x 
_chem_comp_atom.model_Cartn_y 
_chem_comp_atom.model_Cartn_z 
_chem_comp_atom.pdbx_model_Cartn_x_ideal 
_chem_comp_atom.pdbx_model_Cartn_y_ideal 
_chem_comp_atom.pdbx_model_Cartn_z_ideal 
_chem_comp_atom.pdbx_component_atom_id 
_chem_comp_atom.pdbx_component_comp_id 
_chem_comp_atom.pdbx_ordinal 
UKA C1   C1   C 0 1 N N R -5.426  -11.144 49.422 -5.804  2.908  -1.170 C1   UKA 1   
UKA N1   N1   N 0 1 Y N N -4.388  -9.936  51.362 -5.119  0.919  0.128  N1   UKA 2   
UKA O1   O1   O 0 1 N N N -3.134  -10.686 49.424 -6.891  2.345  0.858  O1   UKA 3   
UKA C2   C2   C 0 1 N N S -5.122  -10.280 48.213 -7.060  3.792  -1.010 C2   UKA 4   
UKA N2   N2   N 0 1 N N N -2.215  -8.964  46.646 -9.677  4.704  0.375  N2   UKA 5   
UKA O2   O2   O 0 1 N N N -5.689  -10.774 47.006 -6.750  5.159  -1.290 O2   UKA 6   
UKA C3   C3   C 0 1 N N S -3.614  -10.312 48.121 -7.456  3.617  0.473  C3   UKA 7   
UKA N3   N3   N 0 1 Y N N -4.366  -8.044  52.471 -5.150  -1.262 0.037  N3   UKA 8   
UKA O3   O3   O 0 1 N N N -5.597  -12.522 49.071 -4.677  3.699  -1.552 O3   UKA 9   
UKA C4   C4   C 0 1 N N R -4.204  -10.997 50.313 -5.589  2.303  0.235  C4   UKA 10  
UKA N4   N4   N 0 1 Y N N -6.006  -10.093 54.986 -1.518  -0.887 -0.333 N4   UKA 11  
UKA O4   O4   O 0 1 N N N -3.517  -7.969  48.180 -9.516  2.566  0.947  O4   UKA 12  
UKA C5   C5   C 0 1 N N N -3.101  -8.980  47.653 -8.956  3.590  0.615  C5   UKA 13  
UKA N5   N5   N 0 1 Y N N -5.492  -11.269 53.074 -2.651  1.132  -0.141 N5   UKA 14  
UKA O5   O5   O 0 1 N N N -6.545  -13.558 54.438 -0.236  2.388  -0.363 O5   UKA 15  
UKA C6   C6   C 0 1 N N N -1.663  -7.728  46.104 -11.135 4.677  0.514  C6   UKA 16  
UKA N6   N6   N 0 1 N N N -5.489  -7.847  55.289 -2.619  -2.970 -0.311 N6   UKA 17  
UKA O6   O6   O 0 1 N N N -9.758  -12.826 59.490 5.727   -0.953 -1.163 O6   UKA 18  
UKA C7   C7   C 0 1 N N N -1.186  -7.864  44.674 -11.703 6.059  0.186  C7   UKA 19  
UKA N7   N7   N 0 1 N N N -7.462  -12.115 55.931 0.904   0.494  -0.565 N7   UKA 20  
UKA C8   C8   C 0 1 Y N N -4.031  -8.648  51.319 -5.894  -0.200 0.166  C8   UKA 21  
UKA N8   N8   N 0 1 N N N -7.693  -12.526 58.871 4.586   0.942  -0.961 N8   UKA 22  
UKA C9   C9   C 0 1 Y N N -4.946  -8.971  53.245 -3.855  -0.894 -0.084 C9   UKA 23  
UKA N9   N9   N 0 1 N N N -8.558  -11.331 60.603 6.906   0.928  -1.222 N9   UKA 24  
UKA C10  C10  C 0 1 Y N N -4.953  -10.152 52.543 -3.818  0.513  -0.034 C10  UKA 25  
UKA N10  N10  N 0 1 N N N -10.513 -8.803  63.162 9.996   1.846  0.097  N10  UKA 26  
UKA C11  C11  C 0 1 Y N N -5.506  -8.951  54.507 -2.641  -1.588 -0.246 C11  UKA 27  
UKA N11  N11  N 0 1 Y N N -9.293  -7.109  64.381 10.281  4.156  0.400  N11  UKA 28  
UKA C12  C12  C 0 1 Y N N -6.007  -11.241 54.290 -1.533  0.441  -0.293 C12  UKA 29  
UKA C13  C13  C 0 1 N N N -5.733  -7.957  56.719 -1.346  -3.675 -0.479 C13  UKA 30  
UKA C14  C14  C 0 1 N N N -6.993  -7.199  57.118 -1.600  -5.184 -0.521 C14  UKA 31  
UKA C15  C15  C 0 1 Y N N -7.046  -6.899  58.574 -0.309  -5.903 -0.817 C15  UKA 32  
UKA C16  C16  C 0 1 Y N N -8.166  -7.967  56.671 -2.136  -5.640 0.811  C16  UKA 33  
UKA C17  C17  C 0 1 Y N N -7.707  -5.762  58.980 0.816   -5.643 -0.057 C17  UKA 34  
UKA C18  C18  C 0 1 Y N N -7.776  -5.433  60.318 2.000   -6.303 -0.328 C18  UKA 35  
UKA C19  C19  C 0 1 Y N N -7.173  -6.241  61.269 2.059   -7.222 -1.359 C19  UKA 36  
UKA C20  C20  C 0 1 Y N N -6.495  -7.381  60.882 0.934   -7.482 -2.118 C20  UKA 37  
UKA C21  C21  C 0 1 Y N N -6.437  -7.708  59.531 -0.251  -6.826 -1.844 C21  UKA 38  
UKA C22  C22  C 0 1 Y N N -8.656  -9.030  57.416 -3.300  -6.383 0.870  C22  UKA 39  
UKA C23  C23  C 0 1 Y N N -9.757  -9.742  56.940 -3.792  -6.801 2.093  C23  UKA 40  
UKA C24  C24  C 0 1 Y N N -10.358 -9.387  55.740 -3.119  -6.476 3.256  C24  UKA 41  
UKA C25  C25  C 0 1 Y N N -9.856  -8.314  55.000 -1.955  -5.733 3.197  C25  UKA 42  
UKA C26  C26  C 0 1 Y N N -8.757  -7.614  55.468 -1.460  -5.320 1.974  C26  UKA 43  
UKA C27  C27  C 0 1 N N N -6.657  -12.435 54.911 -0.249  1.174  -0.409 C27  UKA 44  
UKA C28  C28  C 0 1 N N N -8.389  -13.027 56.558 2.172   1.218  -0.679 C28  UKA 45  
UKA C29  C29  C 0 1 N N N -7.785  -13.535 57.834 3.318   0.218  -0.846 C29  UKA 46  
UKA C30  C30  C 0 1 N N N -8.716  -12.247 59.657 5.739   0.262  -1.117 C30  UKA 47  
UKA C31  C31  C 0 1 N N N -9.591  -10.938 61.561 8.159   0.188  -1.391 C31  UKA 48  
UKA C32  C32  C 0 1 N N N -10.489 -9.840  60.996 8.698   -0.227 -0.019 C32  UKA 49  
UKA C33  C33  C 0 1 N N N -11.390 -9.231  62.066 9.005   1.026  0.803  C33  UKA 50  
UKA C34  C34  C 0 1 N N N -9.850  -9.896  63.877 9.483   2.297  -1.204 C34  UKA 51  
UKA C35  C35  C 0 1 N N N -8.886  -10.480 62.853 9.190   1.081  -2.086 C35  UKA 52  
UKA C36  C36  C 0 1 Y N N -10.987 -6.385  62.888 10.913  2.704  2.148  C36  UKA 53  
UKA C37  C37  C 0 1 Y N N -10.697 -5.059  63.212 11.307  3.788  2.912  C37  UKA 54  
UKA C38  C38  C 0 1 Y N N -9.691  -4.784  64.134 11.170  5.062  2.376  C38  UKA 55  
UKA C39  C39  C 0 1 Y N N -8.998  -5.846  64.717 10.648  5.209  1.107  C39  UKA 56  
UKA C40  C40  C 0 1 Y N N -10.270 -7.433  63.483 10.396  2.926  0.875  C40  UKA 57  
UKA H1   H1   H 0 1 N N N -6.364  -10.831 49.905 -5.982  2.120  -1.902 H1   UKA 58  
UKA H2   H2   H 0 1 N N N -5.550  -9.274  48.334 -7.860  3.442  -1.663 H2   UKA 59  
UKA HN2  HN2  H 0 1 N N N -1.921  -9.835  46.251 -9.229  5.523  0.110  HN2  UKA 60  
UKA HO2  HO2  H 0 1 N N N -5.464  -10.193 46.289 -7.503  5.759  -1.205 HO2  UKA 61  
UKA H3   H3   H 0 1 N N N -3.251  -11.042 47.383 -7.031  4.419  1.076  H3   UKA 62  
UKA HO3  HO3  H 0 1 N N N -5.785  -13.027 49.853 -4.758  4.103  -2.427 HO3  UKA 63  
UKA H4   H4   H 0 1 N N N -4.008  -11.917 50.883 -4.878  2.903  0.802  H4   UKA 64  
UKA H6   H6   H 0 1 N N N -2.448  -6.958  46.133 -11.552 3.941  -0.173 H6   UKA 65  
UKA H6A  H6A  H 0 1 N N N -0.806  -7.432  46.726 -11.397 4.410  1.537  H6A  UKA 66  
UKA HN6  HN6  H 0 1 N N N -4.573  -7.456  55.195 -3.446  -3.472 -0.246 HN6  UKA 67  
UKA H7   H7   H 0 1 N N N -0.783  -6.901  44.328 -11.286 6.796  0.873  H7   UKA 68  
UKA H7A  H7A  H 0 1 N N N -0.399  -8.630  44.622 -11.441 6.327  -0.837 H7A  UKA 69  
UKA H7B  H7B  H 0 1 N N N -2.029  -8.160  44.033 -12.788 6.040  0.289  H7B  UKA 70  
UKA HN7  HN7  H 0 1 N N N -7.418  -11.180 56.283 0.894   -0.475 -0.601 HN7  UKA 71  
UKA H8   H8   H 0 1 N N N -3.546  -8.166  50.483 -6.967  -0.206 0.285  H8   UKA 72  
UKA HN8  HN8  H 0 1 N N N -6.834  -12.029 58.994 4.596   1.911  -0.924 HN8  UKA 73  
UKA HN9  HN9  H 0 1 N N N -7.669  -10.877 60.666 6.916   1.897  -1.185 HN9  UKA 74  
UKA H13  H13  H 0 1 N N N -5.857  -9.018  56.980 -0.876  -3.360 -1.411 H13  UKA 75  
UKA H13A H13A H 0 0 N N N -4.875  -7.534  57.262 -0.687  -3.441 0.357  H13A UKA 76  
UKA H14  H14  H 0 1 N N N -6.986  -6.217  56.622 -2.328  -5.408 -1.301 H14  UKA 77  
UKA H17  H17  H 0 1 N N N -8.175  -5.123  58.246 0.770   -4.925 0.748  H17  UKA 78  
UKA H18  H18  H 0 1 N N N -8.302  -4.542  60.626 2.880   -6.100 0.266  H18  UKA 79  
UKA H19  H19  H 0 1 N N N -7.233  -5.979  62.315 2.985   -7.737 -1.571 H19  UKA 80  
UKA H20  H20  H 0 1 N N N -6.017  -8.010  61.618 0.980   -8.200 -2.924 H20  UKA 81  
UKA H21  H21  H 0 1 N N N -5.913  -8.600  59.220 -1.132  -7.032 -2.435 H21  UKA 82  
UKA H22  H22  H 0 1 N N N -8.191  -9.303  58.352 -3.826  -6.636 -0.038 H22  UKA 83  
UKA H23  H23  H 0 1 N N N -10.144 -10.575 57.509 -4.701  -7.381 2.139  H23  UKA 84  
UKA H24  H24  H 0 1 N N N -11.213 -9.940  55.379 -3.503  -6.803 4.211  H24  UKA 85  
UKA H25  H25  H 0 1 N N N -10.323 -8.032  54.068 -1.429  -5.479 4.106  H25  UKA 86  
UKA H26  H26  H 0 1 N N N -8.359  -6.790  54.894 -0.550  -4.740 1.928  H26  UKA 87  
UKA H28  H28  H 0 1 N N N -9.331  -12.504 56.778 2.137   1.878  -1.546 H28  UKA 88  
UKA H28A H28A H 0 0 N N N -8.591  -13.871 55.883 2.336   1.809  0.222  H28A UKA 89  
UKA H29  H29  H 0 1 N N N -6.769  -13.894 57.613 3.155   -0.374 -1.747 H29  UKA 90  
UKA H29A H29A H 0 0 N N N -8.415  -14.355 58.209 3.353   -0.443 0.020  H29A UKA 91  
UKA H31  H31  H 0 1 N N N -10.249 -11.793 61.775 7.979   -0.700 -1.997 H31  UKA 92  
UKA H32  H32  H 0 1 N N N -9.853  -9.046  60.579 7.950   -0.828 0.498  H32  UKA 93  
UKA H32A H32A H 0 0 N N N -11.123 -10.275 60.209 9.609   -0.811 -0.148 H32A UKA 94  
UKA H33  H33  H 0 1 N N N -12.117 -9.975  62.424 9.402   0.734  1.776  H33  UKA 95  
UKA H33A H33A H 0 0 N N N -11.942 -8.371  61.659 8.090   1.602  0.943  H33A UKA 96  
UKA H34  H34  H 0 1 N N N -9.315  -9.526  64.764 8.566   2.867  -1.054 H34  UKA 97  
UKA H34A H34A H 0 0 N N N -10.576 -10.649 64.217 10.228  2.927  -1.689 H34A UKA 98  
UKA H35  H35  H 0 1 N N N -8.388  -11.351 63.303 10.110  0.518  -2.247 H35  UKA 99  
UKA H35A H35A H 0 0 N N N -8.149  -9.707  62.590 8.795   1.415  -3.046 H35A UKA 100 
UKA H36  H36  H 0 1 N N N -11.768 -6.605  62.175 11.006  1.700  2.533  H36  UKA 101 
UKA H37  H37  H 0 1 N N N -11.248 -4.253  62.751 11.712  3.647  3.903  H37  UKA 102 
UKA H38  H38  H 0 1 N N N -9.450  -3.764  64.394 11.467  5.929  2.947  H38  UKA 103 
UKA H39  H39  H 0 1 N N N -8.221  -5.649  65.441 10.540  6.198  0.686  H39  UKA 104 
# 
loop_
_chem_comp_bond.comp_id 
_chem_comp_bond.atom_id_1 
_chem_comp_bond.atom_id_2 
_chem_comp_bond.value_order 
_chem_comp_bond.pdbx_aromatic_flag 
_chem_comp_bond.pdbx_stereo_config 
_chem_comp_bond.pdbx_ordinal 
UKA C2  C1   SING N N 1   
UKA O3  C1   SING N N 2   
UKA C1  C4   SING N N 3   
UKA C1  H1   SING N N 4   
UKA C4  N1   SING N N 5   
UKA C8  N1   SING Y N 6   
UKA N1  C10  SING Y N 7   
UKA C3  O1   SING N N 8   
UKA O1  C4   SING N N 9   
UKA O2  C2   SING N N 10  
UKA C3  C2   SING N N 11  
UKA C2  H2   SING N N 12  
UKA C6  N2   SING N N 13  
UKA N2  C5   SING N N 14  
UKA N2  HN2  SING N N 15  
UKA O2  HO2  SING N N 16  
UKA C5  C3   SING N N 17  
UKA C3  H3   SING N N 18  
UKA C8  N3   DOUB Y N 19  
UKA N3  C9   SING Y N 20  
UKA O3  HO3  SING N N 21  
UKA C4  H4   SING N N 22  
UKA C12 N4   SING Y N 23  
UKA C11 N4   DOUB Y N 24  
UKA C5  O4   DOUB N N 25  
UKA C10 N5   SING Y N 26  
UKA N5  C12  DOUB Y N 27  
UKA O5  C27  DOUB N N 28  
UKA C7  C6   SING N N 29  
UKA C6  H6   SING N N 30  
UKA C6  H6A  SING N N 31  
UKA C11 N6   SING N N 32  
UKA N6  C13  SING N N 33  
UKA N6  HN6  SING N N 34  
UKA O6  C30  DOUB N N 35  
UKA C7  H7   SING N N 36  
UKA C7  H7A  SING N N 37  
UKA C7  H7B  SING N N 38  
UKA C27 N7   SING N N 39  
UKA N7  C28  SING N N 40  
UKA N7  HN7  SING N N 41  
UKA C8  H8   SING N N 42  
UKA C29 N8   SING N N 43  
UKA N8  C30  SING N N 44  
UKA N8  HN8  SING N N 45  
UKA C10 C9   DOUB Y N 46  
UKA C9  C11  SING Y N 47  
UKA C30 N9   SING N N 48  
UKA N9  C31  SING N N 49  
UKA N9  HN9  SING N N 50  
UKA C33 N10  SING N N 51  
UKA N10 C40  SING N N 52  
UKA N10 C34  SING N N 53  
UKA C40 N11  DOUB Y N 54  
UKA N11 C39  SING Y N 55  
UKA C12 C27  SING N N 56  
UKA C13 C14  SING N N 57  
UKA C13 H13  SING N N 58  
UKA C13 H13A SING N N 59  
UKA C16 C14  SING N N 60  
UKA C14 C15  SING N N 61  
UKA C14 H14  SING N N 62  
UKA C15 C17  DOUB Y N 63  
UKA C15 C21  SING Y N 64  
UKA C26 C16  DOUB Y N 65  
UKA C16 C22  SING Y N 66  
UKA C17 C18  SING Y N 67  
UKA C17 H17  SING N N 68  
UKA C18 C19  DOUB Y N 69  
UKA C18 H18  SING N N 70  
UKA C20 C19  SING Y N 71  
UKA C19 H19  SING N N 72  
UKA C21 C20  DOUB Y N 73  
UKA C20 H20  SING N N 74  
UKA C21 H21  SING N N 75  
UKA C23 C22  DOUB Y N 76  
UKA C22 H22  SING N N 77  
UKA C24 C23  SING Y N 78  
UKA C23 H23  SING N N 79  
UKA C25 C24  DOUB Y N 80  
UKA C24 H24  SING N N 81  
UKA C25 C26  SING Y N 82  
UKA C25 H25  SING N N 83  
UKA C26 H26  SING N N 84  
UKA C28 C29  SING N N 85  
UKA C28 H28  SING N N 86  
UKA C28 H28A SING N N 87  
UKA C29 H29  SING N N 88  
UKA C29 H29A SING N N 89  
UKA C32 C31  SING N N 90  
UKA C31 C35  SING N N 91  
UKA C31 H31  SING N N 92  
UKA C32 C33  SING N N 93  
UKA C32 H32  SING N N 94  
UKA C32 H32A SING N N 95  
UKA C33 H33  SING N N 96  
UKA C33 H33A SING N N 97  
UKA C35 C34  SING N N 98  
UKA C34 H34  SING N N 99  
UKA C34 H34A SING N N 100 
UKA C35 H35  SING N N 101 
UKA C35 H35A SING N N 102 
UKA C36 C37  DOUB Y N 103 
UKA C36 C40  SING Y N 104 
UKA C36 H36  SING N N 105 
UKA C37 C38  SING Y N 106 
UKA C37 H37  SING N N 107 
UKA C38 C39  DOUB Y N 108 
UKA C38 H38  SING N N 109 
UKA C39 H39  SING N N 110 
# 
loop_
_pdbx_chem_comp_descriptor.comp_id 
_pdbx_chem_comp_descriptor.type 
_pdbx_chem_comp_descriptor.program 
_pdbx_chem_comp_descriptor.program_version 
_pdbx_chem_comp_descriptor.descriptor 
UKA SMILES           ACDLabs              12.01 "O=C(NC2CCN(c1ncccc1)CC2)NCCNC(=O)c3nc(c4ncn(c4n3)C5OC(C(=O)NCC)C(O)C5O)NCC(c6ccccc6)c7ccccc7" 
UKA SMILES_CANONICAL CACTVS               3.370 "CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(NCC(c4ccccc4)c5ccccc5)nc(nc23)C(=O)NCCNC(=O)NC6CCN(CC6)c7ccccn7" 
UKA SMILES           CACTVS               3.370 "CCNC(=O)[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(NCC(c4ccccc4)c5ccccc5)nc(nc23)C(=O)NCCNC(=O)NC6CCN(CC6)c7ccccn7" 
UKA SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CCNC(=O)[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2nc(nc3NCC(c4ccccc4)c5ccccc5)C(=O)NCCNC(=O)NC6CCN(CC6)c7ccccn7)O)O" 
UKA SMILES           "OpenEye OEToolkits" 1.7.0 "CCNC(=O)C1C(C(C(O1)n2cnc3c2nc(nc3NCC(c4ccccc4)c5ccccc5)C(=O)NCCNC(=O)NC6CCN(CC6)c7ccccn7)O)O" 
UKA InChI            InChI                1.03  
;InChI=1S/C40H47N11O6/c1-2-41-37(54)33-31(52)32(53)39(57-33)51-24-46-30-34(45-23-28(25-11-5-3-6-12-25)26-13-7-4-8-14-26)48-35(49-36(30)51)38(55)43-19-20-44-40(56)47-27-16-21-50(22-17-27)29-15-9-10-18-42-29/h3-15,18,24,27-28,31-33,39,52-53H,2,16-17,19-23H2,1H3,(H,41,54)(H,43,55)(H2,44,47,56)(H,45,48,49)/t31-,32+,33-,39+/m0/s1
;
UKA InChIKey         InChI                1.03  ZOTHAEBAWXWVID-HXEFRTELSA-N 
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
UKA "SYSTEMATIC NAME" ACDLabs              12.01 
"6-[(2,2-diphenylethyl)amino]-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxytetrahydrofuran-2-yl]-N-[2-({[1-(pyridin-2-yl)piperidin-4-yl]carbamoyl}amino)ethyl]-9H-purine-2-carboxamide (non-preferred name)" 
UKA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxy-oxolan-2-yl]-N-[2-[(1-pyridin-2-ylpiperidin-4-yl)carbamoylamino]ethyl]purine-2-carboxamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
UKA "Create component"     2011-01-12 RCSB 
UKA "Modify aromatic_flag" 2011-06-04 RCSB 
UKA "Modify descriptor"    2011-06-04 RCSB 
# 
