data_RSI
# 
_chem_comp.id                                    RSI 
_chem_comp.name                                  "2-morpholin-4-yl-9-propan-2-yl-~{N}-[(4-pyridin-2-ylphenyl)methyl]purin-6-amine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C24 H27 N7 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-12-06 
_chem_comp.pdbx_modified_date                    2023-09-08 
_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                        429.517 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     RSI 
_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        8BU3 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
# 
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 
RSI C10  C1  C 0 1 Y N N 13.103 68.326 -33.688 -3.058  -0.498 -1.279 C10  RSI 1  
RSI C9   C2  C 0 1 Y N N 12.703 67.000 -33.505 -2.349  -0.714 -0.111 C9   RSI 2  
RSI C8   C3  C 0 1 Y N N 11.785 66.420 -34.310 -2.997  -0.693 1.111  C8   RSI 3  
RSI N2   N1  N 0 1 N N N 12.929 66.955 -31.064 -0.144  0.299  -0.084 N2   RSI 4  
RSI C7   C4  C 0 1 Y N N 11.228 67.170 -35.355 -4.356  -0.456 1.171  C7   RSI 5  
RSI N1   N2  N 0 1 Y N N 9.997  68.915 -37.222 -7.154  0.036  1.227  N1   RSI 6  
RSI C1   C5  C 0 1 Y N N 9.479  69.606 -38.197 -8.449  0.259  1.322  C1   RSI 7  
RSI C2   C6  C 0 1 Y N N 11.127 69.275 -36.594 -6.535  0.018  0.054  C2   RSI 8  
RSI C3   C7  C 0 1 Y N N 11.800 70.440 -36.982 -7.245  0.235  -1.125 C3   RSI 9  
RSI C4   C8  C 0 1 Y N N 11.310 71.208 -37.997 -8.607  0.472  -1.055 C4   RSI 10 
RSI C5   C9  C 0 1 Y N N 10.114 70.779 -38.623 -9.215  0.483  0.193  C5   RSI 11 
RSI C6   C10 C 0 1 Y N N 11.649 68.511 -35.559 -5.075  -0.237 -0.003 C6   RSI 12 
RSI O1   O1  O 0 1 N N N 6.972  63.469 -33.209 4.697   -4.595 0.451  O1   RSI 13 
RSI C11  C11 C 0 1 Y N N 12.545 69.072 -34.752 -4.415  -0.254 -1.231 C11  RSI 14 
RSI C12  C12 C 0 1 N N N 13.331 66.194 -32.298 -0.866  -0.973 -0.169 C12  RSI 15 
RSI C13  C13 C 0 1 Y N N 11.737 66.382 -30.309 1.239   0.313  -0.117 C13  RSI 16 
RSI C14  C14 C 0 1 Y N N 9.894  64.994 -30.439 3.253   -0.815 -0.254 C14  RSI 17 
RSI C15  C15 C 0 1 Y N N 10.349 65.995 -28.332 3.350   1.480  -0.075 C15  RSI 18 
RSI C16  C16 C 0 1 Y N N 11.462 66.613 -28.900 1.947   1.525  -0.037 C16  RSI 19 
RSI C17  C17 C 0 1 Y N N 11.341 67.158 -26.816 2.662   3.567  0.111  C17  RSI 20 
RSI C18  C18 C 0 1 N N N 9.328  65.955 -26.033 5.164   3.243  0.023  C18  RSI 21 
RSI C19  C19 C 0 1 N N N 9.485  64.462 -25.719 5.390   4.187  -1.160 C19  RSI 22 
RSI C20  C20 C 0 1 N N N 7.847  66.300 -26.542 5.452   3.985  1.329  C20  RSI 23 
RSI C21  C21 C 0 1 N N N 9.252  64.268 -32.710 2.977   -3.146 -0.430 C21  RSI 24 
RSI C22  C22 C 0 1 N N N 8.363  63.292 -33.503 3.755   -4.451 -0.615 C22  RSI 25 
RSI C23  C23 C 0 1 N N N 6.713  63.320 -31.842 5.634   -3.518 0.540  C23  RSI 26 
RSI C24  C24 C 0 1 N N N 7.568  64.260 -30.966 4.875   -2.203 0.738  C24  RSI 27 
RSI N3   N3  N 0 1 Y N N 10.938 65.603 -31.016 1.927   -0.819 -0.221 N3   RSI 28 
RSI N4   N4  N 0 1 Y N N 9.587  65.220 -29.108 3.958   0.303  -0.186 N4   RSI 29 
RSI N5   N5  N 0 1 Y N N 12.045 67.319 -27.945 1.592   2.828  0.078  N5   RSI 30 
RSI N6   N6  N 0 1 Y N N 10.305 66.359 -27.035 3.773   2.782  0.020  N6   RSI 31 
RSI N7   N7  N 0 1 N N N 9.038  64.178 -31.260 3.923   -2.022 -0.368 N7   RSI 32 
RSI H101 H1  H 0 0 N N N 13.828 68.775 -33.026 -2.546  -0.515 -2.230 H101 RSI 33 
RSI H81  H2  H 0 1 N N N 11.485 65.395 -34.151 -2.440  -0.862 2.020  H81  RSI 34 
RSI H21  H3  H 0 1 N N N 13.711 66.970 -30.441 -0.636  1.131  -0.004 H21  RSI 35 
RSI H71  H4  H 0 1 N N N 10.483 66.731 -36.001 -4.861  -0.440 2.125  H71  RSI 36 
RSI H11  H5  H 0 1 N N N 8.567  69.277 -38.673 -8.918  0.267  2.294  H11  RSI 37 
RSI H31  H6  H 0 1 N N N 12.709 70.731 -36.476 -6.740  0.220  -2.079 H31  RSI 38 
RSI H41  H7  H 0 1 N N N 11.815 72.109 -38.312 -9.184  0.644  -1.952 H41  RSI 39 
RSI H51  H8  H 0 1 N N N 9.691  71.358 -39.431 -10.276 0.664  0.281  H51  RSI 40 
RSI H111 H9  H 0 0 N N N 12.846 70.097 -34.909 -4.967  -0.082 -2.144 H111 RSI 41 
RSI H121 H10 H 0 0 N N N 12.930 65.170 -32.268 -0.576  -1.612 0.665  H121 RSI 42 
RSI H122 H11 H 0 0 N N N 14.427 66.156 -32.388 -0.620  -1.468 -1.109 H122 RSI 43 
RSI H171 H12 H 0 0 N N N 11.582 67.612 -25.866 2.669   4.644  0.198  H171 RSI 44 
RSI H181 H13 H 0 0 N N N 9.500  66.523 -25.107 5.831   2.386  -0.064 H181 RSI 45 
RSI H192 H14 H 0 0 N N N 8.744  64.166 -24.962 6.424   4.531  -1.158 H192 RSI 46 
RSI H193 H15 H 0 0 N N N 9.326  63.876 -26.636 5.184   3.659  -2.091 H193 RSI 47 
RSI H191 H16 H 0 0 N N N 10.498 64.273 -25.334 4.722   5.044  -1.074 H191 RSI 48 
RSI H201 H17 H 0 0 N N N 7.116  65.992 -25.780 4.785   4.842  1.416  H201 RSI 49 
RSI H203 H18 H 0 0 N N N 7.762  67.383 -26.715 5.291   3.312  2.172  H203 RSI 50 
RSI H202 H19 H 0 0 N N N 7.647  65.762 -27.480 6.487   4.328  1.331  H202 RSI 51 
RSI H212 H20 H 0 0 N N N 10.306 64.038 -32.925 2.298   -3.004 -1.271 H212 RSI 52 
RSI H211 H21 H 0 0 N N N 9.026  65.294 -33.036 2.405   -3.191 0.497  H211 RSI 53 
RSI H221 H22 H 0 0 N N N 8.651  62.262 -33.247 4.284   -4.427 -1.568 H221 RSI 54 
RSI H222 H23 H 0 0 N N N 8.522  63.461 -34.578 3.062   -5.292 -0.604 H222 RSI 55 
RSI H232 H24 H 0 0 N N N 5.651  63.539 -31.660 6.300   -3.684 1.387  H232 RSI 56 
RSI H231 H25 H 0 0 N N N 6.928  62.280 -31.555 6.218   -3.467 -0.379 H231 RSI 57 
RSI H241 H26 H 0 0 N N N 7.236  65.294 -31.138 4.333   -2.233 1.683  H241 RSI 58 
RSI H242 H27 H 0 0 N N N 7.408  63.994 -29.911 5.582   -1.373 0.750  H242 RSI 59 
# 
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 
RSI C5  C1   DOUB Y N 1  
RSI C5  C4   SING Y N 2  
RSI C1  N1   SING Y N 3  
RSI C4  C3   DOUB Y N 4  
RSI N1  C2   DOUB Y N 5  
RSI C3  C2   SING Y N 6  
RSI C2  C6   SING N N 7  
RSI C6  C7   DOUB Y N 8  
RSI C6  C11  SING Y N 9  
RSI C7  C8   SING Y N 10 
RSI C11 C10  DOUB Y N 11 
RSI C8  C9   DOUB Y N 12 
RSI C10 C9   SING Y N 13 
RSI C9  C12  SING N N 14 
RSI C22 O1   SING N N 15 
RSI C22 C21  SING N N 16 
RSI O1  C23  SING N N 17 
RSI C21 N7   SING N N 18 
RSI C12 N2   SING N N 19 
RSI C23 C24  SING N N 20 
RSI N7  C24  SING N N 21 
RSI N7  C14  SING N N 22 
RSI N2  C13  SING N N 23 
RSI N3  C14  DOUB Y N 24 
RSI N3  C13  SING Y N 25 
RSI C14 N4   SING Y N 26 
RSI C13 C16  DOUB Y N 27 
RSI N4  C15  DOUB Y N 28 
RSI C16 C15  SING Y N 29 
RSI C16 N5   SING Y N 30 
RSI C15 N6   SING Y N 31 
RSI N5  C17  DOUB Y N 32 
RSI N6  C17  SING Y N 33 
RSI N6  C18  SING N N 34 
RSI C20 C18  SING N N 35 
RSI C18 C19  SING N N 36 
RSI C10 H101 SING N N 37 
RSI C8  H81  SING N N 38 
RSI N2  H21  SING N N 39 
RSI C7  H71  SING N N 40 
RSI C1  H11  SING N N 41 
RSI C3  H31  SING N N 42 
RSI C4  H41  SING N N 43 
RSI C5  H51  SING N N 44 
RSI C11 H111 SING N N 45 
RSI C12 H121 SING N N 46 
RSI C12 H122 SING N N 47 
RSI C17 H171 SING N N 48 
RSI C18 H181 SING N N 49 
RSI C19 H192 SING N N 50 
RSI C19 H193 SING N N 51 
RSI C19 H191 SING N N 52 
RSI C20 H201 SING N N 53 
RSI C20 H203 SING N N 54 
RSI C20 H202 SING N N 55 
RSI C21 H212 SING N N 56 
RSI C21 H211 SING N N 57 
RSI C22 H221 SING N N 58 
RSI C22 H222 SING N N 59 
RSI C23 H232 SING N N 60 
RSI C23 H231 SING N N 61 
RSI C24 H241 SING N N 62 
RSI C24 H242 SING N N 63 
# 
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 
RSI InChI            InChI                1.06    "InChI=1S/C24H27N7O/c1-17(2)31-16-27-21-22(28-24(29-23(21)31)30-11-13-32-14-12-30)26-15-18-6-8-19(9-7-18)20-5-3-4-10-25-20/h3-10,16-17H,11-15H2,1-2H3,(H,26,28,29)" 
RSI InChIKey         InChI                1.06    LQFDMFLOSFCOEO-UHFFFAOYSA-N                                                                                                                                         
RSI SMILES_CANONICAL CACTVS               3.385   "CC(C)n1cnc2c(NCc3ccc(cc3)c4ccccn4)nc(nc12)N5CCOCC5"                                                                                                                
RSI SMILES           CACTVS               3.385   "CC(C)n1cnc2c(NCc3ccc(cc3)c4ccccn4)nc(nc12)N5CCOCC5"                                                                                                                
RSI SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CC(C)n1cnc2c1nc(nc2NCc3ccc(cc3)c4ccccn4)N5CCOCC5"                                                                                                                  
RSI SMILES           "OpenEye OEToolkits" 3.1.0.0 "CC(C)n1cnc2c1nc(nc2NCc3ccc(cc3)c4ccccn4)N5CCOCC5"                                                                                                                  
# 
_pdbx_chem_comp_identifier.comp_id           RSI 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   3.1.0.0 
_pdbx_chem_comp_identifier.identifier        "2-morpholin-4-yl-9-propan-2-yl-~{N}-[(4-pyridin-2-ylphenyl)methyl]purin-6-amine" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
RSI "Create component" 2022-12-06 PDBE 
RSI "Initial release"  2023-09-13 RCSB 
# 
