data_PU7
# 
_chem_comp.id                                    PU7 
_chem_comp.name                                  9-BUTYL-8-(2,5-DIMETHOXY-BENZYL)-9H-PURIN-6-YLAMINE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H23 N5 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2004-03-02 
_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                        341.408 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     PU7 
_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        1UYC 
_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 
PU7 C19  C19  C 0 1 N N N 7.738  10.017 23.091 -4.193 0.137  -1.020 C19  PU7 1  
PU7 C5   C5   C 0 1 Y N N 6.734  12.593 23.832 -2.332 0.551  -2.594 C5   PU7 2  
PU7 O20  O20  O 0 1 N N N 6.369  10.446 22.795 -3.043 -0.627 -0.654 O20  PU7 3  
PU7 C6   C6   C 0 1 Y N N 5.838  11.581 23.417 -2.075 -0.342 -1.565 C6   PU7 4  
PU7 C4   C4   C 0 1 Y N N 6.212  13.739 24.469 -1.349 0.840  -3.519 C4   PU7 5  
PU7 C3   C3   C 0 1 Y N N 4.821  13.811 24.645 -0.101 0.242  -3.416 C3   PU7 6  
PU7 O2   O2   O 0 1 N N N 4.181  14.909 25.282 0.866  0.527  -4.327 O2   PU7 7  
PU7 C8   C8   C 0 1 N N N 4.861  16.097 25.655 0.303  1.461  -5.250 C8   PU7 8  
PU7 C2   C2   C 0 1 Y N N 3.957  12.791 24.274 0.157  -0.646 -2.383 C2   PU7 9  
PU7 C1   C1   C 0 1 Y N N 4.447  11.669 23.639 -0.826 -0.936 -1.458 C1   PU7 10 
PU7 C9   C9   C 0 1 N N N 3.448  10.604 23.218 -0.545 -1.902 -0.336 C9   PU7 11 
PU7 C10  C10  C 0 1 Y N N 2.183  10.484 24.056 -0.235 -1.134 0.922  C10  PU7 12 
PU7 N1   N1   N 0 1 Y N N 0.977  11.006 23.782 -1.124 -0.667 1.749  N1   PU7 13 
PU7 C11  C11  C 0 1 Y N N 0.198  10.666 24.827 -0.501 -0.031 2.770  C11  PU7 14 
PU7 C13  C13  C 0 1 Y N N -1.149 10.871 25.086 -0.932 0.647  3.922  C13  PU7 15 
PU7 N5   N5   N 0 1 N N N -2.030 11.551 24.191 -2.280 0.771  4.208  N5   PU7 16 
PU7 C12  C12  C 0 1 Y N N 0.959  9.956  25.726 0.881  -0.130 2.537  C12  PU7 17 
PU7 N4   N4   N 0 1 Y N N 0.492  9.509  26.894 1.723  0.425  3.401  N4   PU7 18 
PU7 C14  C14  C 0 1 Y N N -0.827 9.704  27.142 1.273  1.051  4.468  C14  PU7 19 
PU7 N3   N3   N 0 1 Y N N -1.694 10.443 26.253 -0.015 1.165  4.732  N3   PU7 20 
PU7 N2   N2   N 0 1 Y N N 2.160  9.872  25.224 1.017  -0.826 1.362  N2   PU7 21 
PU7 C15  C15  C 0 1 N N N 3.372  9.232  25.779 2.278  -1.178 0.705  C15  PU7 22 
PU7 C16  C16  C 0 1 N N N 3.427  7.705  25.630 2.699  -0.045 -0.232 C16  PU7 23 
PU7 C17  C17  C 0 1 N N N 3.925  7.020  24.357 3.944  -0.466 -1.014 C17  PU7 24 
PU7 C18  C18  C 0 1 N N N 5.320  7.264  23.708 4.365  0.667  -1.951 C18  PU7 25 
PU7 H191 1H19 H 0 0 N N N 8.161  9.112  22.595 -5.000 -0.058 -0.315 H191 PU7 26 
PU7 H192 2H19 H 0 0 N N N 7.836  9.892  24.195 -3.945 1.199  -1.001 H192 PU7 27 
PU7 H193 3H19 H 0 0 N N N 8.424  10.875 22.901 -4.511 -0.142 -2.024 H193 PU7 28 
PU7 H5   H5   H 0 1 N N N 7.819  12.489 23.661 -3.303 1.017  -2.674 H5   PU7 29 
PU7 H4   H4   H 0 1 N N N 6.874  14.550 24.816 -1.550 1.533  -4.323 H4   PU7 30 
PU7 H8C1 1H8C H 0 0 N N N 4.359  16.958 26.155 1.046  1.720  -6.004 H8C1 PU7 31 
PU7 H8C2 2H8C H 0 0 N N N 5.365  16.491 24.742 -0.564 1.013  -5.735 H8C2 PU7 32 
PU7 H8C3 3H8C H 0 0 N N N 5.723  15.798 26.296 -0.002 2.360  -4.717 H8C3 PU7 33 
PU7 H2   H2   H 0 1 N N N 2.878  12.877 24.487 1.128  -1.111 -2.303 H2   PU7 34 
PU7 H9C1 1H9C H 0 0 N N N 3.957  9.613  23.166 0.308  -2.526 -0.600 H9C1 PU7 35 
PU7 H9C2 2H9C H 0 0 N N N 3.175  10.750 22.147 -1.419 -2.532 -0.172 H9C2 PU7 36 
PU7 H5N1 1H5N H 0 0 N N N -3.021 11.702 24.382 -2.566 1.242  5.006  H5N1 PU7 37 
PU7 H5N2 2H5N H 0 0 N N N -1.620 11.873 23.314 -2.940 0.388  3.609  H5N2 PU7 38 
PU7 H14  H14  H 0 1 N N N -1.258 9.279  28.064 1.985  1.488  5.153  H14  PU7 39 
PU7 H151 1H15 H 0 0 N N N 3.503  9.519  26.848 2.144  -2.095 0.130  H151 PU7 40 
PU7 H152 2H15 H 0 0 N N N 4.286  9.694  25.340 3.050  -1.332 1.459  H152 PU7 41 
PU7 H161 1H16 H 0 0 N N N 2.408  7.309  25.848 2.922  0.846  0.353  H161 PU7 42 
PU7 H162 2H16 H 0 0 N N N 4.024  7.305  26.483 1.888  0.170  -0.928 H162 PU7 43 
PU7 H171 1H17 H 0 0 N N N 3.163  7.213  23.567 3.721  -1.358 -1.600 H171 PU7 44 
PU7 H172 2H17 H 0 0 N N N 3.834  5.921  24.524 4.755  -0.682 -0.318 H172 PU7 45 
PU7 H181 1H18 H 0 0 N N N 5.683  6.765  22.780 5.253  0.367  -2.509 H181 PU7 46 
PU7 H182 2H18 H 0 0 N N N 6.082  7.071  24.498 3.555  0.883  -2.647 H182 PU7 47 
PU7 H183 3H18 H 0 0 N N N 5.411  8.363  23.541 4.588  1.559  -1.365 H183 PU7 48 
# 
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 
PU7 C19 O20  SING N N 1  
PU7 C19 H191 SING N N 2  
PU7 C19 H192 SING N N 3  
PU7 C19 H193 SING N N 4  
PU7 C5  C6   DOUB Y N 5  
PU7 C5  C4   SING Y N 6  
PU7 C5  H5   SING N N 7  
PU7 O20 C6   SING N N 8  
PU7 C6  C1   SING Y N 9  
PU7 C4  C3   DOUB Y N 10 
PU7 C4  H4   SING N N 11 
PU7 C3  O2   SING N N 12 
PU7 C3  C2   SING Y N 13 
PU7 O2  C8   SING N N 14 
PU7 C8  H8C1 SING N N 15 
PU7 C8  H8C2 SING N N 16 
PU7 C8  H8C3 SING N N 17 
PU7 C2  C1   DOUB Y N 18 
PU7 C2  H2   SING N N 19 
PU7 C1  C9   SING N N 20 
PU7 C9  C10  SING N N 21 
PU7 C9  H9C1 SING N N 22 
PU7 C9  H9C2 SING N N 23 
PU7 C10 N1   DOUB Y N 24 
PU7 C10 N2   SING Y N 25 
PU7 N1  C11  SING Y N 26 
PU7 C11 C13  DOUB Y N 27 
PU7 C11 C12  SING Y N 28 
PU7 C13 N5   SING N N 29 
PU7 C13 N3   SING Y N 30 
PU7 N5  H5N1 SING N N 31 
PU7 N5  H5N2 SING N N 32 
PU7 C12 N4   DOUB Y N 33 
PU7 C12 N2   SING Y N 34 
PU7 N4  C14  SING Y N 35 
PU7 C14 N3   DOUB Y N 36 
PU7 C14 H14  SING N N 37 
PU7 N2  C15  SING N N 38 
PU7 C15 C16  SING N N 39 
PU7 C15 H151 SING N N 40 
PU7 C15 H152 SING N N 41 
PU7 C16 C17  SING N N 42 
PU7 C16 H161 SING N N 43 
PU7 C16 H162 SING N N 44 
PU7 C17 C18  SING N N 45 
PU7 C17 H171 SING N N 46 
PU7 C17 H172 SING N N 47 
PU7 C18 H181 SING N N 48 
PU7 C18 H182 SING N N 49 
PU7 C18 H183 SING N N 50 
# 
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 
PU7 SMILES           ACDLabs              10.04 n1c(c2nc(n(c2nc1)CCCC)Cc3cc(OC)ccc3OC)N                                                                                                          
PU7 InChI            InChI                1.02b InChI=1/C18H23N5O2/c1-4-5-8-23-15(22-16-17(19)20-11-21-18(16)23)10-12-9-13(24-2)6-7-14(12)25-3/h6-7,9,11H,4-5,8,10H2,1-3H3,(H2,19,20,21)/f/h19H2 
PU7 InChIKey         InChI                1.02b PPFZLLAIQRZNJE-SDRQFZCRCE                                                                                                                        
PU7 SMILES_CANONICAL CACTVS               3.341 CCCCn1c(Cc2cc(OC)ccc2OC)nc3c(N)ncnc13                                                                                                            
PU7 SMILES           CACTVS               3.341 CCCCn1c(Cc2cc(OC)ccc2OC)nc3c(N)ncnc13                                                                                                            
PU7 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCCCn1c(nc2c1ncnc2N)Cc3cc(ccc3OC)OC                                                                                                              
PU7 SMILES           "OpenEye OEToolkits" 1.5.0 CCCCn1c(nc2c1ncnc2N)Cc3cc(ccc3OC)OC                                                                                                              
# 
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 
PU7 "SYSTEMATIC NAME" ACDLabs              10.04 9-butyl-8-(2,5-dimethoxybenzyl)-9H-purin-6-amine     
PU7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 9-butyl-8-[(2,5-dimethoxyphenyl)methyl]purin-6-amine 
# 
