data_NU5
# 
_chem_comp.id                                    NU5 
_chem_comp.name                                  3-({2-[(4-{[6-(CYCLOHEXYLMETHOXY)-9H-PURIN-2-YL]AMINO}PHENYL)SULFONYL]ETHYL}AMINO)PROPAN-1-OL 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C23 H32 N6 O4 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2006-03-10 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        488.603 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     NU5 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        2G9X 
_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 
NU5 O2   O2   O 0 1 N N N -33.426 25.511 30.392 2.515  -1.737 -2.426 O2   NU5 1  
NU5 S1   S1   S 0 1 N N N -33.744 24.371 31.207 2.580  -2.333 -1.137 S1   NU5 2  
NU5 O3   O3   O 0 1 N N N -35.156 24.442 31.481 3.056  -3.657 -0.941 O3   NU5 3  
NU5 C22  C22  C 0 1 N N N -32.860 24.363 32.625 3.259  -1.189 0.095  C22  NU5 4  
NU5 C23  C23  C 0 1 N N N -33.693 24.827 33.813 4.750  -0.976 -0.173 C23  NU5 5  
NU5 N6   N6   N 0 1 N N N -34.701 23.848 34.187 5.301  -0.049 0.825  N6   NU5 6  
NU5 C24  C24  C 0 1 N N N -35.289 23.916 35.518 6.727  0.110  0.511  C24  NU5 7  
NU5 C25  C25  C 0 1 N N N -36.796 24.177 35.503 7.366  1.069  1.518  C25  NU5 8  
NU5 C26  C26  C 0 1 N N N -37.110 25.625 35.136 8.852  1.235  1.192  C26  NU5 9  
NU5 O4   O4   O 0 1 N N N -38.145 25.635 34.137 9.448  2.131  2.132  O4   NU5 10 
NU5 C19  C19  C 0 1 Y N N -33.505 23.003 30.397 0.883  -2.456 -0.678 C19  NU5 11 
NU5 C18  C18  C 0 1 Y N N -33.016 23.016 29.096 -0.042 -1.579 -1.214 C18  NU5 12 
NU5 C17  C17  C 0 1 Y N N -32.851 21.826 28.398 -1.373 -1.673 -0.857 C17  NU5 13 
NU5 C16  C16  C 0 1 Y N N -33.171 20.596 28.967 -1.781 -2.650 0.042  C16  NU5 14 
NU5 C21  C21  C 0 1 Y N N -33.669 20.586 30.269 -0.850 -3.529 0.579  C21  NU5 15 
NU5 C20  C20  C 0 1 Y N N -33.832 21.777 30.976 0.479  -3.433 0.213  C20  NU5 16 
NU5 N2   N2   N 0 1 N N N -32.988 19.462 28.228 -3.128 -2.748 0.406  N2   NU5 17 
NU5 C2   C2   C 0 1 Y N N -33.238 18.195 28.630 -3.904 -1.604 0.503  C2   NU5 18 
NU5 N1   N1   N 0 1 Y N N -33.711 17.944 29.881 -3.322 -0.419 0.363  N1   NU5 19 
NU5 C6   C6   C 0 1 Y N N -33.969 16.682 30.309 -4.023 0.704  0.443  C6   NU5 20 
NU5 C5   C5   C 0 1 Y N N -33.733 15.556 29.394 -5.401 0.620  0.690  C5   NU5 21 
NU5 N7   N7   N 0 1 Y N N -33.877 14.228 29.476 -6.399 1.526  0.835  N7   NU5 22 
NU5 C8   C8   C 0 1 Y N N -33.482 13.737 28.284 -7.520 0.904  1.057  C8   NU5 23 
NU5 N9   N9   N 0 1 Y N N -33.092 14.726 27.435 -7.312 -0.444 1.067  N9   NU5 24 
NU5 C4   C4   C 0 1 Y N N -33.225 15.894 28.061 -5.976 -0.655 0.838  C4   NU5 25 
NU5 N3   N3   N 0 1 Y N N -32.998 17.196 27.744 -5.201 -1.729 0.738  N3   NU5 26 
NU5 O6   O6   O 0 1 N N N -34.450 16.391 31.549 -3.419 1.907  0.293  O6   NU5 27 
NU5 C9   C9   C 0 1 N N N -33.828 16.903 32.723 -2.034 1.648  0.056  C9   NU5 28 
NU5 C10  C10  C 0 1 N N N -34.988 17.476 33.549 -1.290 2.974  -0.123 C10  NU5 29 
NU5 C15  C15  C 0 1 N N N -36.167 16.477 33.602 0.210  2.703  -0.252 C15  NU5 30 
NU5 C14  C14  C 0 1 N N N -36.726 16.118 34.970 0.953  4.029  -0.430 C14  NU5 31 
NU5 C13  C13  C 0 1 N N N -36.477 17.202 36.005 0.451  4.729  -1.694 C13  NU5 32 
NU5 C12  C12  C 0 1 N N N -34.981 17.437 36.110 -1.050 4.999  -1.565 C12  NU5 33 
NU5 C11  C11  C 0 1 N N N -34.486 18.131 34.851 -1.793 3.674  -1.386 C11  NU5 34 
NU5 H221 1H22 H 0 0 N N N -32.511 23.338 32.818 3.126  -1.607 1.093  H221 NU5 35 
NU5 H222 2H22 H 0 0 N N N -32.015 25.057 32.507 2.739  -0.233 0.030  H222 NU5 36 
NU5 H231 1H23 H 0 0 N N N -33.023 24.987 34.671 4.884  -0.557 -1.171 H231 NU5 37 
NU5 H232 2H23 H 0 0 N N N -34.209 25.755 33.526 5.271  -1.931 -0.108 H232 NU5 38 
NU5 HN6  HN6  H 0 1 N N N -35.455 23.956 33.539 5.250  -0.519 1.716  HN6  NU5 39 
NU5 H241 1H24 H 0 0 N N N -35.112 22.954 36.021 6.835  0.515  -0.495 H241 NU5 40 
NU5 H242 2H24 H 0 0 N N N -34.816 24.760 36.042 7.222  -0.859 0.568  H242 NU5 41 
NU5 H251 1H25 H 0 0 N N N -37.202 23.969 36.504 7.258  0.664  2.524  H251 NU5 42 
NU5 H252 2H25 H 0 0 N N N -37.253 23.522 34.747 6.871  2.039  1.461  H252 NU5 43 
NU5 H261 1H26 H 0 0 N N N -36.207 26.111 34.739 8.959  1.640  0.185  H261 NU5 44 
NU5 H262 2H26 H 0 0 N N N -37.447 26.172 36.029 9.347  0.266  1.248  H262 NU5 45 
NU5 HO4  HO4  H 0 1 N N N -38.995 25.637 34.561 10.382 2.208  1.891  HO4  NU5 46 
NU5 H18  H18  H 0 1 N N N -32.763 23.955 28.626 0.277  -0.820 -1.913 H18  NU5 47 
NU5 H17  H17  H 0 1 N N N -32.465 21.856 27.390 -2.094 -0.988 -1.275 H17  NU5 48 
NU5 H21  H21  H 0 1 N N N -33.931 19.647 30.734 -1.164 -4.289 1.279  H21  NU5 49 
NU5 H20  H20  H 0 1 N N N -34.216 21.750 31.985 1.204  -4.117 0.630  H20  NU5 50 
NU5 HN2  HN2  H 0 1 N N N -32.635 19.580 27.300 -3.518 -3.616 0.590  HN2  NU5 51 
NU5 H8   H8   H 0 1 N N N -33.476 12.686 28.034 -8.476 1.385  1.209  H8   NU5 52 
NU5 HN9  HN9  H 0 1 N N N -32.762 14.598 26.500 -7.984 -1.128 1.212  HN9  NU5 53 
NU5 H91  1H9  H 0 1 N N N -33.302 16.109 33.273 -1.615 1.108  0.905  H91  NU5 54 
NU5 H92  2H9  H 0 1 N N N -33.064 17.661 32.494 -1.926 1.047  -0.846 H92  NU5 55 
NU5 H10  H10  H 0 1 N N N -35.452 18.341 33.053 -1.472 3.611  0.743  H10  NU5 56 
NU5 H151 1H15 H 0 0 N N N -36.991 16.926 33.029 0.568  2.204  0.649  H151 NU5 57 
NU5 H152 2H15 H 0 0 N N N -35.759 15.535 33.206 0.391  2.066  -1.117 H152 NU5 58 
NU5 H141 1H14 H 0 0 N N N -37.812 15.971 34.875 0.772  4.666  0.435  H141 NU5 59 
NU5 H142 2H14 H 0 0 N N N -36.216 15.205 35.311 2.022  3.836  -0.522 H142 NU5 60 
NU5 H131 1H13 H 0 0 N N N -36.979 18.132 35.698 0.980  5.673  -1.822 H131 NU5 61 
NU5 H132 2H13 H 0 0 N N N -36.877 16.889 36.981 0.632  4.091  -2.560 H132 NU5 62 
NU5 H121 1H12 H 0 0 N N N -34.466 16.472 36.223 -1.231 5.637  -0.700 H121 NU5 63 
NU5 H122 2H12 H 0 0 N N N -34.770 18.071 36.984 -1.408 5.498  -2.465 H122 NU5 64 
NU5 H111 1H11 H 0 0 N N N -33.387 18.096 34.850 -1.612 3.036  -2.252 H111 NU5 65 
NU5 H112 2H11 H 0 0 N N N -34.878 19.159 34.870 -2.862 3.867  -1.294 H112 NU5 66 
# 
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 
NU5 O2  S1   DOUB N N 1  
NU5 S1  O3   DOUB N N 2  
NU5 S1  C22  SING N N 3  
NU5 S1  C19  SING N N 4  
NU5 C22 C23  SING N N 5  
NU5 C22 H221 SING N N 6  
NU5 C22 H222 SING N N 7  
NU5 C23 N6   SING N N 8  
NU5 C23 H231 SING N N 9  
NU5 C23 H232 SING N N 10 
NU5 N6  C24  SING N N 11 
NU5 N6  HN6  SING N N 12 
NU5 C24 C25  SING N N 13 
NU5 C24 H241 SING N N 14 
NU5 C24 H242 SING N N 15 
NU5 C25 C26  SING N N 16 
NU5 C25 H251 SING N N 17 
NU5 C25 H252 SING N N 18 
NU5 C26 O4   SING N N 19 
NU5 C26 H261 SING N N 20 
NU5 C26 H262 SING N N 21 
NU5 O4  HO4  SING N N 22 
NU5 C19 C18  SING Y N 23 
NU5 C19 C20  DOUB Y N 24 
NU5 C18 C17  DOUB Y N 25 
NU5 C18 H18  SING N N 26 
NU5 C17 C16  SING Y N 27 
NU5 C17 H17  SING N N 28 
NU5 C16 C21  DOUB Y N 29 
NU5 C16 N2   SING N N 30 
NU5 C21 C20  SING Y N 31 
NU5 C21 H21  SING N N 32 
NU5 C20 H20  SING N N 33 
NU5 N2  C2   SING N N 34 
NU5 N2  HN2  SING N N 35 
NU5 C2  N1   DOUB Y N 36 
NU5 C2  N3   SING Y N 37 
NU5 N1  C6   SING Y N 38 
NU5 C6  C5   DOUB Y N 39 
NU5 C6  O6   SING N N 40 
NU5 C5  N7   SING Y N 41 
NU5 C5  C4   SING Y N 42 
NU5 N7  C8   DOUB Y N 43 
NU5 C8  N9   SING Y N 44 
NU5 C8  H8   SING N N 45 
NU5 N9  C4   SING Y N 46 
NU5 N9  HN9  SING N N 47 
NU5 C4  N3   DOUB Y N 48 
NU5 O6  C9   SING N N 49 
NU5 C9  C10  SING N N 50 
NU5 C9  H91  SING N N 51 
NU5 C9  H92  SING N N 52 
NU5 C10 C15  SING N N 53 
NU5 C10 C11  SING N N 54 
NU5 C10 H10  SING N N 55 
NU5 C15 C14  SING N N 56 
NU5 C15 H151 SING N N 57 
NU5 C15 H152 SING N N 58 
NU5 C14 C13  SING N N 59 
NU5 C14 H141 SING N N 60 
NU5 C14 H142 SING N N 61 
NU5 C13 C12  SING N N 62 
NU5 C13 H131 SING N N 63 
NU5 C13 H132 SING N N 64 
NU5 C12 C11  SING N N 65 
NU5 C12 H121 SING N N 66 
NU5 C12 H122 SING N N 67 
NU5 C11 H111 SING N N 68 
NU5 C11 H112 SING N N 69 
# 
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 
NU5 SMILES           ACDLabs              10.04 O=S(=O)(c1ccc(cc1)Nc3nc2c(ncn2)c(n3)OCC4CCCCC4)CCNCCCO                                                                                                                                     
NU5 InChI            InChI                1.02b InChI=1/C23H32N6O4S/c30-13-4-11-24-12-14-34(31,32)19-9-7-18(8-10-19)27-23-28-21-20(25-16-26-21)22(29-23)33-15-17-5-2-1-3-6-17/h7-10,16-17,24,30H,1-6,11-15H2,(H2,25,26,27,28,29)/f/h26-27H 
NU5 InChIKey         InChI                1.02b AMFGILNPFBVREA-PJQSKVNOCH                                                                                                                                                                  
NU5 SMILES_CANONICAL CACTVS               3.341 OCCCNCC[S](=O)(=O)c1ccc(Nc2nc3[nH]cnc3c(OCC4CCCCC4)n2)cc1                                                                                                                                  
NU5 SMILES           CACTVS               3.341 OCCCNCC[S](=O)(=O)c1ccc(Nc2nc3[nH]cnc3c(OCC4CCCCC4)n2)cc1                                                                                                                                  
NU5 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc(ccc1Nc2nc3c(c(n2)OCC4CCCCC4)nc[nH]3)S(=O)(=O)CCNCCCO                                                                                                                                  
NU5 SMILES           "OpenEye OEToolkits" 1.5.0 c1cc(ccc1Nc2nc3c(c(n2)OCC4CCCCC4)nc[nH]3)S(=O)(=O)CCNCCCO                                                                                                                                  
# 
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 
NU5 "SYSTEMATIC NAME" ACDLabs              10.04 3-({2-[(4-{[6-(cyclohexylmethoxy)-9H-purin-2-yl]amino}phenyl)sulfonyl]ethyl}amino)propan-1-ol 
NU5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 3-[2-[4-[[6-(cyclohexylmethoxy)-9H-purin-2-yl]amino]phenyl]sulfonylethylamino]propan-1-ol     
# 
