data_PU5
# 
_chem_comp.id                                    PU5 
_chem_comp.name                                  9-BUTYL-8-(3-METHOXYBENZYL)-9H-PURIN-6-AMINE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H21 N5 O" 
_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                        311.382 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     PU5 
_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        1UY8 
_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 
PU5 C18  C18  C 0 1 N N N 5.066  7.322  23.797 5.444  0.860  1.139  C18  PU5 1  
PU5 C17  C17  C 0 1 N N N 3.604  7.447  24.253 4.327  0.015  0.523  C17  PU5 2  
PU5 C16  C16  C 0 1 N N N 3.274  7.879  25.486 2.980  0.448  1.104  C16  PU5 3  
PU5 C15  C15  C 0 1 N N N 3.296  9.381  25.762 1.863  -0.396 0.488  C15  PU5 4  
PU5 N2   N2   N 0 1 Y N N 2.099  9.976  25.146 0.573  0.018  1.044  N2   PU5 5  
PU5 C12  C12  C 0 1 Y N N 0.901  9.980  25.692 -0.031 -0.497 2.162  C12  PU5 6  
PU5 N4   N4   N 0 1 Y N N 0.400  9.517  26.841 0.282  -1.431 3.053  N4   PU5 7  
PU5 C14  C14  C 0 1 Y N N -0.916 9.664  27.093 -0.527 -1.704 4.054  C14  PU5 8  
PU5 C9   C9   C 0 1 N N N 3.245  10.807 23.092 0.032  1.803  -0.689 C9   PU5 9  
PU5 N3   N3   N 0 1 Y N N -1.769 10.333 26.283 -1.674 -1.074 4.229  N3   PU5 10 
PU5 C11  C11  C 0 1 Y N N 0.052  10.714 24.759 -1.239 0.206  2.308  C11  PU5 11 
PU5 C13  C13  C 0 1 Y N N -1.343 10.824 25.097 -2.071 -0.121 3.392  C13  PU5 12 
PU5 N5   N5   N 0 1 N N N -2.150 11.449 24.240 -3.275 0.533  3.584  N5   PU5 13 
PU5 N1   N1   N 0 1 Y N N 0.813  11.099 23.743 -1.311 1.092  1.285  N1   PU5 14 
PU5 C10  C10  C 0 1 Y N N 2.045  10.606 23.982 -0.248 0.983  0.543  C10  PU5 15 
PU5 C1   C1   C 0 1 Y N N 5.557  11.686 23.557 -1.827 1.360  -2.304 C1   PU5 16 
PU5 C6   C6   C 0 1 Y N N 4.167  11.852 23.679 -0.531 1.102  -1.898 C6   PU5 17 
PU5 C5   C5   C 0 1 Y N N 3.620  12.970 24.277 0.249  0.207  -2.603 C5   PU5 18 
PU5 C2   C2   C 0 1 Y N N 6.399  12.658 24.077 -2.347 0.718  -3.413 C2   PU5 19 
PU5 C3   C3   C 0 1 Y N N 5.854  13.770 24.688 -1.572 -0.181 -4.118 C3   PU5 20 
PU5 C4   C4   C 0 1 Y N N 4.477  13.933 24.756 -0.271 -0.441 -3.713 C4   PU5 21 
PU5 O1   O1   O 0 1 N N N 3.919  15.020 25.374 0.493  -1.325 -4.406 O1   PU5 22 
PU5 C7   C7   C 0 1 N N N 4.648  16.220 25.655 -0.311 -1.814 -5.481 C7   PU5 23 
PU5 H181 1H18 H 0 0 N N N 5.339  6.964  22.777 5.452  0.718  2.220  H181 PU5 24 
PU5 H182 2H18 H 0 0 N N N 5.598  6.679  24.536 5.271  1.912  0.911  H182 PU5 25 
PU5 H183 3H18 H 0 0 N N N 5.556  8.311  23.953 6.404  0.551  0.725  H183 PU5 26 
PU5 H171 1H17 H 0 0 N N N 2.800  7.175  23.549 4.500  -1.036 0.750  H171 PU5 27 
PU5 H172 2H17 H 0 0 N N N 3.114  6.457  24.097 4.319  0.156  -0.557 H172 PU5 28 
PU5 H161 1H16 H 0 0 N N N 2.994  7.164  26.278 2.807  1.500  0.876  H161 PU5 29 
PU5 H162 2H16 H 0 0 N N N 3.919  7.363  26.235 2.988  0.307  2.185  H162 PU5 30 
PU5 H151 1H15 H 0 0 N N N 3.385  9.618  26.848 2.036  -1.448 0.715  H151 PU5 31 
PU5 H152 2H15 H 0 0 N N N 4.241  9.867  25.425 1.855  -0.255 -0.592 H152 PU5 32 
PU5 H14  H14  H 0 1 N N N -1.322 9.212  28.014 -0.243 -2.472 4.758  H14  PU5 33 
PU5 H9C1 1H9C H 0 0 N N N 3.778  9.849  22.891 1.109  1.923  -0.808 H9C1 PU5 34 
PU5 H9C2 2H9C H 0 0 N N N 2.949  11.054 22.046 -0.433 2.783  -0.587 H9C2 PU5 35 
PU5 H5N1 1H5N H 0 0 N N N -3.138 11.527 24.479 -3.840 0.298  4.336  H5N1 PU5 36 
PU5 H5N2 2H5N H 0 0 N N N -1.829 11.819 23.346 -3.554 1.227  2.966  H5N2 PU5 37 
PU5 H1   H1   H 0 1 N N N 5.972  10.796 23.055 -2.435 2.063  -1.754 H1   PU5 38 
PU5 H5   H5   H 0 1 N N N 2.527  13.087 24.368 1.262  0.007  -2.286 H5   PU5 39 
PU5 H2   H2   H 0 1 N N N 7.494  12.544 24.003 -3.360 0.920  -3.728 H2   PU5 40 
PU5 H3   H3   H 0 1 N N N 6.518  14.535 25.125 -1.979 -0.683 -4.984 H3   PU5 41 
PU5 H7C1 1H7C H 0 0 N N N 4.194  17.105 26.158 0.262  -2.531 -6.068 H7C1 PU5 42 
PU5 H7C2 2H7C H 0 0 N N N 5.090  16.574 24.694 -1.198 -2.302 -5.078 H7C2 PU5 43 
PU5 H7C3 3H7C H 0 0 N N N 5.551  15.931 26.242 -0.612 -0.981 -6.117 H7C3 PU5 44 
# 
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 
PU5 C18 C17  SING N N 1  
PU5 C18 H181 SING N N 2  
PU5 C18 H182 SING N N 3  
PU5 C18 H183 SING N N 4  
PU5 C17 C16  SING N N 5  
PU5 C17 H171 SING N N 6  
PU5 C17 H172 SING N N 7  
PU5 C16 C15  SING N N 8  
PU5 C16 H161 SING N N 9  
PU5 C16 H162 SING N N 10 
PU5 C15 N2   SING N N 11 
PU5 C15 H151 SING N N 12 
PU5 C15 H152 SING N N 13 
PU5 N2  C12  SING Y N 14 
PU5 N2  C10  SING Y N 15 
PU5 C12 N4   DOUB Y N 16 
PU5 C12 C11  SING Y N 17 
PU5 N4  C14  SING Y N 18 
PU5 C14 N3   DOUB Y N 19 
PU5 C14 H14  SING N N 20 
PU5 C9  C10  SING N N 21 
PU5 C9  C6   SING N N 22 
PU5 C9  H9C1 SING N N 23 
PU5 C9  H9C2 SING N N 24 
PU5 N3  C13  SING Y N 25 
PU5 C11 C13  DOUB Y N 26 
PU5 C11 N1   SING Y N 27 
PU5 C13 N5   SING N N 28 
PU5 N5  H5N1 SING N N 29 
PU5 N5  H5N2 SING N N 30 
PU5 N1  C10  DOUB Y N 31 
PU5 C1  C6   DOUB Y N 32 
PU5 C1  C2   SING Y N 33 
PU5 C1  H1   SING N N 34 
PU5 C6  C5   SING Y N 35 
PU5 C5  C4   DOUB Y N 36 
PU5 C5  H5   SING N N 37 
PU5 C2  C3   DOUB Y N 38 
PU5 C2  H2   SING N N 39 
PU5 C3  C4   SING Y N 40 
PU5 C3  H3   SING N N 41 
PU5 C4  O1   SING N N 42 
PU5 O1  C7   SING N N 43 
PU5 C7  H7C1 SING N N 44 
PU5 C7  H7C2 SING N N 45 
PU5 C7  H7C3 SING N N 46 
# 
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 
PU5 SMILES           ACDLabs              10.04 n1c(c2nc(n(c2nc1)CCCC)Cc3cccc(OC)c3)N                                                                                                     
PU5 InChI            InChI                1.02b InChI=1/C17H21N5O/c1-3-4-8-22-14(10-12-6-5-7-13(9-12)23-2)21-15-16(18)19-11-20-17(15)22/h5-7,9,11H,3-4,8,10H2,1-2H3,(H2,18,19,20)/f/h18H2 
PU5 InChIKey         InChI                1.02b BWLWUGBHOXIUBP-DZQCGVKKCR                                                                                                                 
PU5 SMILES_CANONICAL CACTVS               3.341 CCCCn1c(Cc2cccc(OC)c2)nc3c(N)ncnc13                                                                                                       
PU5 SMILES           CACTVS               3.341 CCCCn1c(Cc2cccc(OC)c2)nc3c(N)ncnc13                                                                                                       
PU5 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCCCn1c(nc2c1ncnc2N)Cc3cccc(c3)OC                                                                                                         
PU5 SMILES           "OpenEye OEToolkits" 1.5.0 CCCCn1c(nc2c1ncnc2N)Cc3cccc(c3)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 
PU5 "SYSTEMATIC NAME" ACDLabs              10.04 9-butyl-8-(3-methoxybenzyl)-9H-purin-6-amine     
PU5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 9-butyl-8-[(3-methoxyphenyl)methyl]purin-6-amine 
# 
