data_I17
# 
_chem_comp.id                                    I17 
_chem_comp.name                                  2-[TRANS-(4-AMINOCYCLOHEXYL)AMINO]-6-(BENZYL-AMINO)-9-CYCLOPENTYLPURINE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C23 H31 N7" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2000-11-20 
_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                        405.539 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     I17 
_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        1G5S 
_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 
I17 C26  C26  C 0 1 N N N 15.292 -8.972  14.573 0.648  0.036  -4.825 C26  I17 1  
I17 N9   N9   N 0 1 Y N N 13.986 -9.646  14.344 -0.215 0.031  -3.641 N9   I17 2  
I17 C4   C4   C 0 1 Y N N 13.290 -9.629  13.158 0.197  -0.028 -2.335 C4   I17 3  
I17 N3   N3   N 0 1 Y N N 13.695 -8.999  12.031 1.378  -0.093 -1.728 N3   I17 4  
I17 C2   C2   C 0 1 Y N N 12.880 -9.121  11.026 1.454  -0.146 -0.408 C2   I17 5  
I17 C6   C6   C 0 1 Y N N 11.242 -10.487 12.237 -0.842 -0.059 -0.158 C6   I17 6  
I17 N1   N1   N 0 1 Y N N 11.676 -9.834  11.071 0.376  -0.127 0.364  N1   I17 7  
I17 C5   C5   C 0 1 Y N N 12.136 -10.378 13.388 -0.971 -0.006 -1.557 C5   I17 8  
I17 N7   N7   N 0 1 Y N N 12.086 -10.850 14.669 -2.020 0.065  -2.413 N7   I17 9  
I17 C8   C8   C 0 1 Y N N 13.210 -10.404 15.243 -1.579 0.088  -3.637 C8   I17 10 
I17 N18  N18  N 0 1 N N N 10.001 -11.198 12.260 -1.961 -0.039 0.655  N18  I17 11 
I17 C19  C19  C 0 1 N N N 9.199  -11.203 11.040 -1.808 -0.095 2.111  C19  I17 12 
I17 C25  C25  C 0 1 Y N N 7.877  -13.141 10.973 -3.841 -1.239 3.018  C25  I17 13 
I17 C24  C24  C 0 1 Y N N 7.460  -14.322 10.333 -5.088 -1.207 3.614  C24  I17 14 
I17 C23  C23  C 0 1 Y N N 7.994  -14.688 9.109  -5.661 0.004  3.952  C23  I17 15 
I17 C22  C22  C 0 1 Y N N 8.961  -13.868 8.503  -4.987 1.183  3.695  C22  I17 16 
I17 C21  C21  C 0 1 Y N N 9.379  -12.673 9.151  -3.738 1.151  3.104  C21  I17 17 
I17 C20  C20  C 0 1 Y N N 8.833  -12.330 10.374 -3.167 -0.059 2.761  C20  I17 18 
I17 N10  N10  N 0 1 N N N 13.226 -8.396  9.754  2.703  -0.218 0.187  N10  I17 19 
I17 C11  C11  C 0 1 N N N 14.479 -7.450  9.659  2.816  -0.273 1.646  C11  I17 20 
I17 C14  C14  C 0 1 N N N 14.943 -4.626  8.849  4.288  0.304  4.113  C14  I17 21 
I17 C15  C15  C 0 1 N N N 15.124 -5.089  10.275 4.189  -1.117 3.556  C15  I17 22 
I17 C16  C16  C 0 1 N N N 14.246 -6.301  10.588 4.070  -1.060 2.032  C16  I17 23 
I17 C12  C12  C 0 1 N N N 14.538 -7.042  8.096  2.916  1.148  2.203  C12  I17 24 
I17 C13  C13  C 0 1 N N N 15.353 -5.749  7.938  3.034  1.092  3.728  C13  I17 25 
I17 N17  N17  N 0 1 N N N 15.821 -3.418  8.584  4.402  0.250  5.577  N17  I17 26 
I17 C30  C30  C 0 1 N N N 16.592 -8.984  13.829 0.324  -1.174 -5.718 C30  I17 27 
I17 C29  C29  C 0 1 N N N 17.064 -7.607  13.780 -0.133 -0.607 -7.078 C29  I17 28 
I17 C27  C27  C 0 1 N N N 15.100 -7.471  14.851 0.375  1.295  -5.673 C27  I17 29 
I17 C28  C28  C 0 1 N N N 16.504 -6.993  14.945 0.503  0.803  -7.136 C28  I17 30 
I17 H261 1H26 H 0 0 N N N 15.504 -9.780  15.311 1.695  0.008  -4.522 H261 I17 31 
I17 H81  1H8  H 0 1 N N N 13.458 -10.626 16.294 -2.200 0.142  -4.519 H81  I17 32 
I17 H181 1H18 H 0 0 N N N 9.432  -10.856 13.034 -2.846 0.010  0.262  H181 I17 33 
I17 H191 1H19 H 0 0 N N N 8.264  -10.635 11.260 -1.297 -1.016 2.388  H191 I17 34 
I17 H192 2H19 H 0 0 N N N 9.717  -10.543 10.305 -1.222 0.760  2.448  H192 I17 35 
I17 H251 1H25 H 0 0 N N N 7.452  -12.849 11.948 -3.393 -2.185 2.754  H251 I17 36 
I17 H241 1H24 H 0 0 N N N 6.700  -14.972 10.799 -5.615 -2.128 3.815  H241 I17 37 
I17 H231 1H23 H 0 0 N N N 7.654  -15.618 8.624  -6.636 0.029  4.417  H231 I17 38 
I17 H221 1H22 H 0 0 N N N 9.387  -14.159 7.528  -5.435 2.130  3.959  H221 I17 39 
I17 H211 1H21 H 0 0 N N N 10.133 -12.006 8.700  -3.212 2.072  2.903  H211 I17 40 
I17 H101 1H10 H 0 0 N N N 12.406 -7.860  9.465  3.502  -0.233 -0.362 H101 I17 41 
I17 H111 1H11 H 0 0 N N N 15.454 -7.896  9.963  1.936  -0.765 2.061  H111 I17 42 
I17 H141 1H14 H 0 0 N N N 13.879 -4.344  8.670  5.168  0.796  3.698  H141 I17 43 
I17 H151 1H15 H 0 0 N N N 16.196 -5.292  10.504 5.082  -1.678 3.830  H151 I17 44 
I17 H152 2H15 H 0 0 N N N 14.946 -4.259  10.998 3.309  -1.609 3.971  H152 I17 45 
I17 H161 1H16 H 0 0 N N N 13.168 -6.016  10.605 4.950  -0.568 1.617  H161 I17 46 
I17 H162 2H16 H 0 0 N N N 14.369 -6.617  11.650 3.999  -2.073 1.635  H162 I17 47 
I17 H121 1H12 H 0 0 N N N 14.929 -7.868  7.458  3.796  1.640  1.789  H121 I17 48 
I17 H122 2H12 H 0 0 N N N 13.522 -6.959  7.642  2.023  1.709  1.929  H122 I17 49 
I17 H131 1H13 H 0 0 N N N 15.335 -5.409  6.876  2.155  0.600  4.143  H131 I17 50 
I17 H132 2H13 H 0 0 N N N 16.441 -5.962  8.055  3.105  2.104  4.124  H132 I17 51 
I17 H171 1H17 H 0 0 N N N 15.698 -3.105  7.620  4.465  1.204  5.898  H171 I17 52 
I17 H172 2H17 H 0 0 N N N 16.799 -3.599  8.806  3.527  -0.115 5.922  H172 I17 53 
I17 H301 1H30 H 0 0 N N N 17.339 -9.688  14.262 1.214  -1.789 -5.850 H301 I17 54 
I17 H302 2H30 H 0 0 N N N 16.517 -9.458  12.822 -0.475 -1.764 -5.271 H302 I17 55 
I17 H291 1H29 H 0 0 N N N 18.171 -7.508  13.702 0.238  -1.227 -7.894 H291 I17 56 
I17 H292 2H29 H 0 0 N N N 16.825 -7.078  12.828 -1.220 -0.537 -7.116 H292 I17 57 
I17 H271 1H27 H 0 0 N N N 14.465 -6.930  14.110 -0.629 1.673  -5.484 H271 I17 58 
I17 H272 2H27 H 0 0 N N N 14.459 -7.231  15.731 1.118  2.065  -5.463 H272 I17 59 
I17 H281 1H28 H 0 0 N N N 17.026 -7.212  15.905 1.550  0.742  -7.433 H281 I17 60 
I17 H282 2H28 H 0 0 N N N 16.634 -5.888  15.019 -0.054 1.451  -7.812 H282 I17 61 
# 
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 
I17 C26 N9   SING N N 1  
I17 C26 C30  SING N N 2  
I17 C26 C27  SING N N 3  
I17 C26 H261 SING N N 4  
I17 N9  C4   SING Y N 5  
I17 N9  C8   SING Y N 6  
I17 C4  N3   DOUB Y N 7  
I17 C4  C5   SING Y N 8  
I17 N3  C2   SING Y N 9  
I17 C2  N1   DOUB Y N 10 
I17 C2  N10  SING N N 11 
I17 C6  N1   SING Y N 12 
I17 C6  C5   DOUB Y N 13 
I17 C6  N18  SING N N 14 
I17 C5  N7   SING Y N 15 
I17 N7  C8   DOUB Y N 16 
I17 C8  H81  SING N N 17 
I17 N18 C19  SING N N 18 
I17 N18 H181 SING N N 19 
I17 C19 C20  SING N N 20 
I17 C19 H191 SING N N 21 
I17 C19 H192 SING N N 22 
I17 C25 C24  DOUB Y N 23 
I17 C25 C20  SING Y N 24 
I17 C25 H251 SING N N 25 
I17 C24 C23  SING Y N 26 
I17 C24 H241 SING N N 27 
I17 C23 C22  DOUB Y N 28 
I17 C23 H231 SING N N 29 
I17 C22 C21  SING Y N 30 
I17 C22 H221 SING N N 31 
I17 C21 C20  DOUB Y N 32 
I17 C21 H211 SING N N 33 
I17 N10 C11  SING N N 34 
I17 N10 H101 SING N N 35 
I17 C11 C16  SING N N 36 
I17 C11 C12  SING N N 37 
I17 C11 H111 SING N N 38 
I17 C14 C15  SING N N 39 
I17 C14 C13  SING N N 40 
I17 C14 N17  SING N N 41 
I17 C14 H141 SING N N 42 
I17 C15 C16  SING N N 43 
I17 C15 H151 SING N N 44 
I17 C15 H152 SING N N 45 
I17 C16 H161 SING N N 46 
I17 C16 H162 SING N N 47 
I17 C12 C13  SING N N 48 
I17 C12 H121 SING N N 49 
I17 C12 H122 SING N N 50 
I17 C13 H131 SING N N 51 
I17 C13 H132 SING N N 52 
I17 N17 H171 SING N N 53 
I17 N17 H172 SING N N 54 
I17 C30 C29  SING N N 55 
I17 C30 H301 SING N N 56 
I17 C30 H302 SING N N 57 
I17 C29 C28  SING N N 58 
I17 C29 H291 SING N N 59 
I17 C29 H292 SING N N 60 
I17 C27 C28  SING N N 61 
I17 C27 H271 SING N N 62 
I17 C27 H272 SING N N 63 
I17 C28 H281 SING N N 64 
I17 C28 H282 SING N N 65 
# 
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 
I17 SMILES           ACDLabs              10.04 n1c(c3ncn(c3nc1NC2CCC(N)CC2)C4CCCC4)NCc5ccccc5                                                                                                                                         
I17 InChI            InChI                1.02b InChI=1/C23H31N7/c24-17-10-12-18(13-11-17)27-23-28-21(25-14-16-6-2-1-3-7-16)20-22(29-23)30(15-26-20)19-8-4-5-9-19/h1-3,6-7,15,17-19H,4-5,8-14,24H2,(H2,25,27,28,29)/t17-,18-/f/h25,27H 
I17 InChIKey         InChI                1.02b JTVILUUAQWQWBK-BWMRPEKUDW                                                                                                                                                              
I17 SMILES_CANONICAL CACTVS               3.341 N[C@@H]1CC[C@H](CC1)Nc2nc(NCc3ccccc3)c4ncn(C5CCCC5)c4n2                                                                                                                                
I17 SMILES           CACTVS               3.341 N[CH]1CC[CH](CC1)Nc2nc(NCc3ccccc3)c4ncn(C5CCCC5)c4n2                                                                                                                                   
I17 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)CNc2c3c(nc(n2)NC4CCC(CC4)N)n(cn3)C5CCCC5                                                                                                                                     
I17 SMILES           "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)CNc2c3c(nc(n2)NC4CCC(CC4)N)n(cn3)C5CCCC5                                                                                                                                     
# 
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 
I17 "SYSTEMATIC NAME" ACDLabs              10.04 N~2~-(trans-4-aminocyclohexyl)-N~6~-benzyl-9-cyclopentyl-9H-purine-2,6-diamine 
I17 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "N-(4-aminocyclohexyl)-9-cyclopentyl-N'-(phenylmethyl)purine-2,6-diamine"      
# 
