data_N41
# 
_chem_comp.id                                    N41 
_chem_comp.name                                  4-(6-CYCLOHEXYLMETHOXY-9H-PURIN-2-YLAMINO)--BENZAMIDE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H22 N6 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2003-06-26 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        366.417 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     N41 
_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        1OIY 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
N41 C2   C2   C 0 1 Y N N 7.881  43.698 49.518 -2.084 -0.029 -1.589 C2   N41 1  
N41 C10  C10  C 0 1 N N N 4.820  45.489 51.616 1.485  0.389  -0.427 C10  N41 2  
N41 C11  C11  C 0 1 N N N 3.945  46.081 52.715 2.936  0.559  0.027  C11  N41 3  
N41 C12  C12  C 0 1 N N N 2.461  45.788 52.418 2.986  0.639  1.554  C12  N41 4  
N41 C13  C13  C 0 1 N N N 1.501  46.003 53.611 4.437  0.808  2.009  C13  N41 5  
N41 C14  C14  C 0 1 N N N 2.096  45.560 54.959 5.263  -0.388 1.533  C14  N41 6  
N41 C15  C15  C 0 1 N N N 3.512  46.124 55.178 5.214  -0.468 0.006  C15  N41 7  
N41 C16  C16  C 0 1 N N N 4.439  45.591 54.096 3.763  -0.637 -0.447 C16  N41 8  
N41 C19  C19  C 0 1 Y N N 4.690  40.761 47.398 -1.046 -0.749 2.432  C19  N41 9  
N41 C20  C20  C 0 1 Y N N 3.807  40.829 48.462 -1.821 -0.112 3.406  C20  N41 10 
N41 C21  C21  C 0 1 Y N N 4.210  41.520 49.613 -2.999 0.543  3.038  C21  N41 11 
N41 C22  C22  C 0 1 Y N N 5.467  42.126 49.717 -3.397 0.553  1.720  C22  N41 12 
N41 N25  N25  N 0 1 N N N 1.867  39.666 49.484 -0.255 -0.757 5.170  N25  N41 13 
N41 N1   N1   N 0 1 Y N N 6.878  44.404 50.133 -0.807 0.121  -1.264 N1   N41 14 
N41 C6   C6   C 0 1 Y N N 7.125  45.448 50.966 0.136  0.166  -2.195 C6   N41 15 
N41 O6   O6   O 0 1 N N N 6.094  46.150 51.550 1.439  0.314  -1.853 O6   N41 16 
N41 C5   C5   C 0 1 Y N N 8.535  45.806 51.207 -0.242 0.061  -3.542 C5   N41 17 
N41 N7   N7   N 0 1 Y N N 9.182  46.757 51.944 0.424  0.070  -4.723 N7   N41 18 
N41 N9   N9   N 0 1 Y N N 10.814 45.453 50.850 -1.690 -0.167 -5.208 N9   N41 19 
N41 C4   C4   C 0 1 Y N N 9.536  45.015 50.543 -1.608 -0.091 -3.840 C4   N41 20 
N41 N3   N3   N 0 1 Y N N 9.197  44.006 49.722 -2.486 -0.131 -2.845 N3   N41 21 
N41 N2   N2   N 0 1 N N N 7.580  42.646 48.692 -3.031 -0.075 -0.577 N2   N41 22 
N41 C17  C17  C 0 1 Y N N 6.348  42.064 48.639 -2.627 -0.087 0.754  C17  N41 23 
N41 C18  C18  C 0 1 Y N N 5.950  41.370 47.487 -1.452 -0.741 1.117  C18  N41 24 
N41 C23  C23  C 0 1 N N N 2.422  40.208 48.382 -1.392 -0.125 4.817  C23  N41 25 
N41 C8   C8   C 0 1 Y N N 10.538 46.519 51.702 -0.422 -0.063 -5.701 C8   N41 26 
N41 O24  O24  O 0 1 N N N 1.816  40.255 47.314 -2.064 0.433  5.662  O24  N41 27 
N41 H101 1H10 H 0 0 N N N 4.981  44.421 51.823 0.897  1.242  -0.089 H101 N41 28 
N41 H102 2H10 H 0 0 N N N 4.307  45.626 50.653 1.076  -0.526 -0.002 H102 N41 29 
N41 H11  H11  H 0 1 N N N 4.030  47.177 52.740 3.346  1.475  -0.398 H11  N41 30 
N41 H121 1H12 H 0 0 N N N 2.140  46.448 51.599 2.397  1.491  1.892  H121 N41 31 
N41 H122 2H12 H 0 0 N N N 2.403  44.719 52.166 2.576  -0.276 1.979  H122 N41 32 
N41 H131 1H13 H 0 0 N N N 1.255  47.073 53.673 4.847  1.724  1.583  H131 N41 33 
N41 H132 2H13 H 0 0 N N N 0.611  45.383 53.429 4.473  0.865  3.096  H132 N41 34 
N41 H141 1H14 H 0 0 N N N 1.443  45.916 55.770 6.297  -0.267 1.857  H141 N41 35 
N41 H142 2H14 H 0 0 N N N 2.164  44.462 54.956 4.854  -1.304 1.959  H142 N41 36 
N41 H151 1H15 H 0 0 N N N 3.883  45.812 56.166 5.623  0.447  -0.418 H151 N41 37 
N41 H152 2H15 H 0 0 N N N 3.482  47.222 55.129 5.802  -1.321 -0.331 H152 N41 38 
N41 H161 1H16 H 0 0 N N N 4.436  44.491 54.118 3.353  -1.554 -0.022 H161 N41 39 
N41 H162 2H16 H 0 0 N N N 5.461  45.956 54.273 3.727  -0.695 -1.535 H162 N41 40 
N41 H19  H19  H 0 1 N N N 4.412  40.246 46.512 -0.135 -1.257 2.713  H19  N41 41 
N41 H21  H21  H 0 1 N N N 3.539  41.586 50.433 -3.598 1.040  3.787  H21  N41 42 
N41 H22  H22  H 0 1 N N N 5.747  42.629 50.609 -4.307 1.059  1.436  H22  N41 43 
N41 H251 1H25 H 0 0 N N N 2.364  39.673 50.346 0.026  -0.766 6.098  H251 N41 44 
N41 H252 2H25 H 0 0 N N N 0.961  39.259 49.436 0.278  -1.207 4.497  H252 N41 45 
N41 H9   H9   H 0 1 N N N 11.693 45.101 50.544 -2.501 -0.274 -5.729 H9   N41 46 
N41 H2   H2   H 0 1 N N N 8.297  42.289 48.101 -3.976 -0.098 -0.797 H2   N41 47 
N41 H18  H18  H 0 1 N N N 6.617  41.304 46.664 -0.857 -1.237 0.365  H18  N41 48 
N41 H8   H8   H 0 1 N N N 11.304 47.110 52.138 -0.161 -0.088 -6.748 H8   N41 49 
# 
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 
N41 C2  N1   DOUB Y N 1  
N41 C2  N3   SING Y N 2  
N41 C2  N2   SING N N 3  
N41 C10 C11  SING N N 4  
N41 C10 O6   SING N N 5  
N41 C10 H101 SING N N 6  
N41 C10 H102 SING N N 7  
N41 C11 C12  SING N N 8  
N41 C11 C16  SING N N 9  
N41 C11 H11  SING N N 10 
N41 C12 C13  SING N N 11 
N41 C12 H121 SING N N 12 
N41 C12 H122 SING N N 13 
N41 C13 C14  SING N N 14 
N41 C13 H131 SING N N 15 
N41 C13 H132 SING N N 16 
N41 C14 C15  SING N N 17 
N41 C14 H141 SING N N 18 
N41 C14 H142 SING N N 19 
N41 C15 C16  SING N N 20 
N41 C15 H151 SING N N 21 
N41 C15 H152 SING N N 22 
N41 C16 H161 SING N N 23 
N41 C16 H162 SING N N 24 
N41 C19 C20  DOUB Y N 25 
N41 C19 C18  SING Y N 26 
N41 C19 H19  SING N N 27 
N41 C20 C21  SING Y N 28 
N41 C20 C23  SING N N 29 
N41 C21 C22  DOUB Y N 30 
N41 C21 H21  SING N N 31 
N41 C22 C17  SING Y N 32 
N41 C22 H22  SING N N 33 
N41 N25 C23  SING N N 34 
N41 N25 H251 SING N N 35 
N41 N25 H252 SING N N 36 
N41 N1  C6   SING Y N 37 
N41 C6  O6   SING N N 38 
N41 C6  C5   DOUB Y N 39 
N41 C5  N7   SING Y N 40 
N41 C5  C4   SING Y N 41 
N41 N7  C8   DOUB Y N 42 
N41 N9  C4   SING Y N 43 
N41 N9  C8   SING Y N 44 
N41 N9  H9   SING N N 45 
N41 C4  N3   DOUB Y N 46 
N41 N2  C17  SING N N 47 
N41 N2  H2   SING N N 48 
N41 C17 C18  DOUB Y N 49 
N41 C18 H18  SING N N 50 
N41 C23 O24  DOUB N N 51 
N41 C8  H8   SING N N 52 
# 
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 
N41 SMILES           ACDLabs              10.04 O=C(N)c1ccc(cc1)Nc3nc2c(ncn2)c(n3)OCC4CCCCC4                                                                                                                              
N41 InChI            InChI                1.02b InChI=1/C19H22N6O2/c20-16(26)13-6-8-14(9-7-13)23-19-24-17-15(21-11-22-17)18(25-19)27-10-12-4-2-1-3-5-12/h6-9,11-12H,1-5,10H2,(H2,20,26)(H2,21,22,23,24,25)/f/h22-23H,20H2 
N41 InChIKey         InChI                1.02b RUUOIINPNMNPIU-GJCIOOLPCC                                                                                                                                                 
N41 SMILES_CANONICAL CACTVS               3.341 NC(=O)c1ccc(Nc2nc3[nH]cnc3c(OCC4CCCCC4)n2)cc1                                                                                                                             
N41 SMILES           CACTVS               3.341 NC(=O)c1ccc(Nc2nc3[nH]cnc3c(OCC4CCCCC4)n2)cc1                                                                                                                             
N41 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc(ccc1C(=O)N)Nc2nc3c(c(n2)OCC4CCCCC4)nc[nH]3                                                                                                                           
N41 SMILES           "OpenEye OEToolkits" 1.5.0 c1cc(ccc1C(=O)N)Nc2nc3c(c(n2)OCC4CCCCC4)nc[nH]3                                                                                                                           
# 
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 
N41 "SYSTEMATIC NAME" ACDLabs              10.04 4-{[6-(cyclohexylmethoxy)-9H-purin-2-yl]amino}benzamide 
N41 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 4-[[6-(cyclohexylmethoxy)-9H-purin-2-yl]amino]benzamide 
# 
