data_FXG
# 
_chem_comp.id                                    FXG 
_chem_comp.name                                  N-butyl-3-{[6-(9H-purin-6-ylamino)hexanoyl]amino}benzamide 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C22 H29 N7 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2008-06-03 
_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                        423.511 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     FXG 
_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        3DAJ 
_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 
FXG O18  O18  O 0 1 N N N 73.182 22.895 7.802  -1.661  0.952  0.561  O18  FXG 1  
FXG C16  C16  C 0 1 N N N 72.592 22.078 7.110  -1.405  2.041  0.092  C16  FXG 2  
FXG C15  C15  C 0 1 N N N 71.261 21.510 7.554  0.020   2.402  -0.241 C15  FXG 3  
FXG C14  C14  C 0 1 N N N 70.420 22.561 8.273  0.938   1.228  0.108  C14  FXG 4  
FXG C13  C13  C 0 1 N N N 69.326 23.103 7.363  2.385   1.595  -0.230 C13  FXG 5  
FXG C12  C12  C 0 1 N N N 69.712 24.467 6.805  3.302   0.421  0.118  C12  FXG 6  
FXG C11  C11  C 0 1 N N N 68.582 25.045 5.964  4.749   0.788  -0.219 C11  FXG 7  
FXG N10  N10  N 0 1 N N N 68.953 24.754 4.585  5.628   -0.336 0.114  N10  FXG 8  
FXG C6   C6   C 0 1 Y N N 68.141 25.077 3.545  6.991   -0.237 -0.105 C6   FXG 9  
FXG C1   C1   C 0 1 Y N N 68.533 24.783 2.245  7.848   -1.307 0.203  C1   FXG 10 
FXG C2   C2   C 0 1 Y N N 67.680 25.132 1.221  9.222   -1.147 -0.041 C2   FXG 11 
FXG N9   N9   N 0 1 Y N N 68.217 24.771 0.043  9.814   -2.323 0.345  N9   FXG 12 
FXG C8   C8   C 0 1 Y N N 69.412 24.198 0.330  8.828   -3.147 0.800  C8   FXG 13 
FXG N7   N7   N 0 1 Y N N 69.608 24.203 1.674  7.675   -2.549 0.716  N7   FXG 14 
FXG N3   N3   N 0 1 Y N N 66.488 25.739 1.439  9.659   -0.000 -0.551 N3   FXG 15 
FXG C4   C4   C 0 1 Y N N 66.139 26.010 2.708  8.818   0.975  -0.824 C4   FXG 16 
FXG N5   N5   N 0 1 Y N N 66.944 25.689 3.739  7.519   0.870  -0.617 N5   FXG 17 
FXG N17  N17  N 0 1 N N N 73.050 21.622 5.942  -2.395  2.926  -0.138 N17  FXG 18 
FXG C19  C19  C 0 1 Y N N 74.271 22.019 5.366  -3.729  2.550  0.061  C19  FXG 19 
FXG C20  C20  C 0 1 Y N N 74.609 23.365 5.202  -4.655  3.486  0.507  C20  FXG 20 
FXG C21  C21  C 0 1 Y N N 75.829 23.722 4.624  -5.973  3.120  0.705  C21  FXG 21 
FXG C22  C22  C 0 1 Y N N 76.715 22.730 4.202  -6.379  1.824  0.461  C22  FXG 22 
FXG C23  C23  C 0 1 Y N N 76.382 21.383 4.362  -5.457  0.877  0.013  C23  FXG 23 
FXG C24  C24  C 0 1 Y N N 75.160 21.033 4.940  -4.127  1.247  -0.192 C24  FXG 24 
FXG C25  C25  C 0 1 N N N 77.327 20.306 3.910  -5.888  -0.513 -0.249 C25  FXG 25 
FXG O27  O27  O 0 1 N N N 78.623 20.394 4.207  -5.083  -1.336 -0.640 O27  FXG 26 
FXG N26  N26  N 0 1 N N N 76.877 19.325 3.250  -7.174  -0.867 -0.055 N26  FXG 27 
FXG C28  C28  C 0 1 N N N 77.590 18.427 2.859  -7.601  -2.244 -0.314 C28  FXG 28 
FXG C29  C29  C 0 1 N N N 78.308 17.476 2.463  -9.096  -2.379 -0.017 C29  FXG 29 
FXG C30  C30  C 0 1 N N N 78.365 16.232 3.227  -9.543  -3.817 -0.287 C30  FXG 30 
FXG C31  C31  C 0 1 N N N 77.447 15.298 3.048  -11.037 -3.951 0.010  C31  FXG 31 
FXG H15  H15  H 0 1 N N N 70.711 21.160 6.668  0.100   2.623  -1.305 H15  FXG 32 
FXG H15A H15A H 0 0 N N N 71.452 20.681 8.251  0.316   3.278  0.336  H15A FXG 33 
FXG H14  H14  H 0 1 N N N 69.954 22.102 9.157  0.858   1.008  1.172  H14  FXG 34 
FXG H14A H14A H 0 0 N N N 71.076 23.394 8.567  0.641   0.352  -0.468 H14A FXG 35 
FXG H13  H13  H 0 1 N N N 69.175 22.403 6.528  2.465   1.816  -1.294 H13  FXG 36 
FXG H13A H13A H 0 0 N N N 68.401 23.210 7.948  2.681   2.471  0.346  H13A FXG 37 
FXG H12  H12  H 0 1 N N N 69.923 25.150 7.641  3.222   0.201  1.183  H12  FXG 38 
FXG H12A H12A H 0 0 N N N 70.602 24.350 6.169  3.006   -0.455 -0.458 H12A FXG 39 
FXG H11  H11  H 0 1 N N N 67.620 24.577 6.221  4.829   1.009  -1.283 H11  FXG 40 
FXG H11A H11A H 0 0 N N N 68.451 26.123 6.136  5.045   1.664  0.357  H11A FXG 41 
FXG HN10 HN10 H 0 0 N N N 69.805 25.252 4.425  5.255   -1.149 0.489  HN10 FXG 42 
FXG H8   H8   H 0 1 N N N 70.102 23.799 -0.398 8.981   -4.148 1.175  H8   FXG 43 
FXG H4   H4   H 0 1 N N N 65.194 26.495 2.905  9.206   1.895  -1.238 H4   FXG 44 
FXG HN17 HN17 H 0 0 N N N 72.491 20.958 5.446  -2.184  3.823  -0.440 HN17 FXG 45 
FXG H20  H20  H 0 1 N N N 73.922 24.134 5.524  -4.344  4.502  0.700  H20  FXG 46 
FXG H21  H21  H 0 1 N N N 76.086 24.764 4.504  -6.688  3.852  1.052  H21  FXG 47 
FXG H22  H22  H 0 1 N N N 77.658 23.004 3.752  -7.410  1.542  0.617  H22  FXG 48 
FXG H24  H24  H 0 1 N N N 74.902 19.991 5.058  -3.409  0.519  -0.539 H24  FXG 49 
FXG HN26 HN26 H 0 0 N N N 75.899 19.290 3.044  -7.816  -0.210 0.257  HN26 FXG 50 
FXG H28  H28  H 0 1 N N N 77.551 18.832 1.837  -7.415  -2.492 -1.359 H28  FXG 51 
FXG H28A H28A H 0 0 N N N 77.648 18.035 3.885  -7.041  -2.925 0.326  H28A FXG 52 
FXG H29  H29  H 0 1 N N N 77.930 17.204 1.466  -9.282  -2.131 1.028  H29  FXG 53 
FXG H29A H29A H 0 0 N N N 79.330 17.874 2.542  -9.657  -1.697 -0.657 H29A FXG 54 
FXG H30A H30A H 0 0 N N N 79.328 15.764 2.974  -9.356  -4.064 -1.332 H30A FXG 55 
FXG H31B H31B H 0 0 N N N 77.192 15.234 1.980  -11.224 -3.704 1.055  H31B FXG 56 
FXG H31A H31A H 0 0 N N N 77.839 14.329 3.390  -11.598 -3.270 -0.630 H31A FXG 57 
FXG HN9  HN9  H 0 1 N N N 67.816 24.899 -0.864 10.761  -2.531 0.301  HN9  FXG 58 
FXG H30B H30B H 0 0 N N N 78.200 16.559 4.264  -8.982  -4.498 0.353  H30B FXG 59 
FXG H31C H31C H 0 0 N N N 76.546 15.554 3.625  -11.356 -4.976 -0.183 H31C FXG 60 
# 
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 
FXG C16 O18  DOUB N N 1  
FXG N17 C16  SING N N 2  
FXG C16 C15  SING N N 3  
FXG C15 C14  SING N N 4  
FXG C15 H15  SING N N 5  
FXG C15 H15A SING N N 6  
FXG C13 C14  SING N N 7  
FXG C14 H14  SING N N 8  
FXG C14 H14A SING N N 9  
FXG C12 C13  SING N N 10 
FXG C13 H13  SING N N 11 
FXG C13 H13A SING N N 12 
FXG C11 C12  SING N N 13 
FXG C12 H12  SING N N 14 
FXG C12 H12A SING N N 15 
FXG N10 C11  SING N N 16 
FXG C11 H11  SING N N 17 
FXG C11 H11A SING N N 18 
FXG C6  N10  SING N N 19 
FXG N10 HN10 SING Y N 20 
FXG C1  C6   DOUB Y N 21 
FXG C6  N5   SING Y N 22 
FXG C2  C1   SING Y N 23 
FXG N7  C1   SING Y N 24 
FXG N9  C2   SING Y N 25 
FXG C2  N3   DOUB N N 26 
FXG N9  C8   SING Y N 27 
FXG C8  N7   DOUB N N 28 
FXG C8  H8   SING Y N 29 
FXG N3  C4   SING Y N 30 
FXG C4  N5   DOUB Y N 31 
FXG C4  H4   SING N N 32 
FXG C19 N17  SING N N 33 
FXG N17 HN17 SING N N 34 
FXG C24 C19  DOUB N N 35 
FXG C20 C19  SING Y N 36 
FXG C21 C20  DOUB N N 37 
FXG C20 H20  SING Y N 38 
FXG C22 C21  SING N N 39 
FXG C21 H21  SING Y N 40 
FXG C22 C23  DOUB Y N 41 
FXG C22 H22  SING N N 42 
FXG C25 C23  SING Y N 43 
FXG C23 C24  SING Y N 44 
FXG C24 H24  SING N N 45 
FXG N26 C25  SING N N 46 
FXG C25 O27  DOUB N N 47 
FXG C28 N26  SING N N 48 
FXG N26 HN26 SING N N 49 
FXG C29 C28  SING N N 50 
FXG C28 H28  SING N N 51 
FXG C28 H28A SING N N 52 
FXG C29 C30  SING N N 53 
FXG C29 H29  SING N N 54 
FXG C29 H29A SING N N 55 
FXG C31 C30  SING N N 56 
FXG C30 H30A SING N N 57 
FXG C31 H31B SING N N 58 
FXG C31 H31A SING N N 59 
FXG N9  HN9  SING N N 60 
FXG C30 H30B SING N N 61 
FXG C31 H31C SING N N 62 
# 
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 
FXG SMILES           ACDLabs              10.04 O=C(NCCCC)c1cc(ccc1)NC(=O)CCCCCNc3ncnc2c3ncn2                                                                                                                                                      
FXG InChI            InChI                1.02b InChI=1/C22H29N7O2/c1-2-3-11-24-22(31)16-8-7-9-17(13-16)29-18(30)10-5-4-6-12-23-20-19-21(26-14-25-19)28-15-27-20/h7-9,13-15H,2-6,10-12H2,1H3,(H,24,31)(H,29,30)(H2,23,25,26,27,28)/f/h23-24,26,29H 
FXG InChIKey         InChI                1.02b WOYITRCGMUXUDE-TZNUBUAACL                                                                                                                                                                          
FXG SMILES_CANONICAL CACTVS               3.341 CCCCNC(=O)c1cccc(NC(=O)CCCCCNc2ncnc3[nH]cnc23)c1                                                                                                                                                   
FXG SMILES           CACTVS               3.341 CCCCNC(=O)c1cccc(NC(=O)CCCCCNc2ncnc3[nH]cnc23)c1                                                                                                                                                   
FXG SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCCCNC(=O)c1cccc(c1)NC(=O)CCCCCNc2c3c([nH]cn3)ncn2                                                                                                                                                 
FXG SMILES           "OpenEye OEToolkits" 1.5.0 CCCCNC(=O)c1cccc(c1)NC(=O)CCCCCNc2c3c([nH]cn3)ncn2                                                                                                                                                 
# 
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 
FXG "SYSTEMATIC NAME" ACDLabs              10.04 N-butyl-3-{[6-(9H-purin-6-ylamino)hexanoyl]amino}benzamide 
FXG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 N-butyl-3-[6-(9H-purin-6-ylamino)hexanoylamino]benzamide   
# 
