data_PU6
# 
_chem_comp.id                                    PU6 
_chem_comp.name                                  8-BENZO[1,3]DIOXOL-,5-YLMETHYL-9-BUTYL-9H- 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H19 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                        325.365 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     PU6 
_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        1UY9 
_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 
PU6 C18  C18  C 0 1 N N N 4.983  7.576  23.748 5.394  0.676  2.003  C18  PU6 1  
PU6 C17  C17  C 0 1 N N N 3.506  7.426  24.110 4.328  -0.112 1.241  C17  PU6 2  
PU6 C16  C16  C 0 1 N N N 3.154  7.881  25.534 2.938  0.353  1.679  C16  PU6 3  
PU6 C15  C15  C 0 1 N N N 3.259  9.403  25.753 1.872  -0.436 0.917  C15  PU6 4  
PU6 N2   N2   N 0 1 Y N N 2.076  10.019 25.141 0.541  0.009  1.336  N2   PU6 5  
PU6 C12  C12  C 0 1 Y N N 0.820  10.043 25.662 -0.203 -0.512 2.364  C12  PU6 6  
PU6 N4   N4   N 0 1 Y N N 0.360  9.523  26.826 -0.021 -1.479 3.257  N4   PU6 7  
PU6 C14  C14  C 0 1 Y N N -0.951 9.698  27.107 -0.949 -1.749 4.151  C14  PU6 8  
PU6 N3   N3   N 0 1 Y N N -1.774 10.357 26.258 -2.087 -1.083 4.215  N3   PU6 9  
PU6 C11  C11  C 0 1 Y N N -0.012 10.733 24.793 -1.396 0.229  2.393  C11  PU6 10 
PU6 C13  C13  C 0 1 Y N N -1.344 10.886 25.086 -2.355 -0.095 3.367  C13  PU6 11 
PU6 N5   N5   N 0 1 N N N -2.220 11.534 24.254 -3.552 0.595  3.441  N5   PU6 12 
PU6 N1   N1   N 0 1 Y N N 0.776  11.119 23.773 -1.323 1.143  1.395  N1   PU6 13 
PU6 C10  C10  C 0 1 Y N N 2.042  10.692 23.961 -0.186 1.015  0.774  C10  PU6 14 
PU6 C9   C9   C 0 1 N N N 3.245  10.905 23.070 0.258  1.856  -0.394 C9   PU6 15 
PU6 C1   C1   C 0 1 Y N N 4.103  12.004 23.676 -0.186 1.207  -1.678 C1   PU6 16 
PU6 C6   C6   C 0 1 Y N N 3.521  13.173 24.218 0.641  0.303  -2.317 C6   PU6 17 
PU6 C5   C5   C 0 1 Y N N 4.385  14.134 24.730 0.232  -0.299 -3.496 C5   PU6 18 
PU6 C2   C2   C 0 1 Y N N 5.498  11.840 23.662 -1.419 1.521  -2.219 C2   PU6 19 
PU6 O3   O3   O 0 1 N N N 4.098  15.356 25.316 0.845  -1.210 -4.307 O3   PU6 20 
PU6 C3   C3   C 0 1 Y N N 6.336  12.831 24.187 -1.832 0.928  -3.398 C3   PU6 21 
PU6 C4   C4   C 0 1 Y N N 5.742  13.970 24.707 -1.009 0.017  -4.040 C4   PU6 22 
PU6 O1   O1   O 0 1 N N N 6.348  15.085 25.285 -1.175 -0.695 -5.192 O1   PU6 23 
PU6 C7   C7   C 0 1 N N N 5.324  16.003 25.690 -0.201 -1.754 -5.133 C7   PU6 24 
PU6 H181 1H18 H 0 0 N N N 5.239  7.246  22.714 6.384  0.344  1.691  H181 PU6 25 
PU6 H182 2H18 H 0 0 N N N 5.622  7.049  24.494 5.283  1.739  1.789  H182 PU6 26 
PU6 H183 3H18 H 0 0 N N N 5.320  8.625  23.916 5.275  0.507  3.073  H183 PU6 27 
PU6 H171 1H17 H 0 0 N N N 2.867  7.953  23.364 4.447  0.056  0.170  H171 PU6 28 
PU6 H172 2H17 H 0 0 N N N 3.169  6.377  23.942 4.440  -1.175 1.455  H172 PU6 29 
PU6 H161 1H16 H 0 0 N N N 2.141  7.514  25.822 2.819  0.184  2.749  H161 PU6 30 
PU6 H162 2H16 H 0 0 N N N 3.774  7.335  26.283 2.827  1.415  1.464  H162 PU6 31 
PU6 H151 1H15 H 0 0 N N N 3.388  9.680  26.825 1.991  -0.267 -0.153 H151 PU6 32 
PU6 H152 2H15 H 0 0 N N N 4.217  9.832  25.376 1.983  -1.498 1.131  H152 PU6 33 
PU6 H14  H14  H 0 1 N N N -1.359 9.295  28.049 -0.771 -2.544 4.860  H14  PU6 34 
PU6 H5N1 1H5N H 0 0 N N N -1.896 11.932 23.372 -4.206 0.361  4.117  H5N1 PU6 35 
PU6 H5N2 2H5N H 0 0 N N N -3.210 11.648 24.472 -3.736 1.314  2.816  H5N2 PU6 36 
PU6 H9C1 1H9C H 0 0 N N N 2.963  11.116 22.012 -0.184 2.849  -0.316 H9C1 PU6 37 
PU6 H9C2 2H9C H 0 0 N N N 3.817  9.965  22.890 1.345  1.941  -0.387 H9C2 PU6 38 
PU6 H6   H6   H 0 1 N N N 2.428  13.316 24.234 1.606  0.063  -1.895 H6   PU6 39 
PU6 H2   H2   H 0 1 N N N 5.937  10.923 23.234 -2.062 2.230  -1.719 H2   PU6 40 
PU6 H3   H3   H 0 1 N N N 7.432  12.709 24.187 -2.796 1.174  -3.817 H3   PU6 41 
PU6 H7C1 1H7C H 0 0 N N N 5.375  16.298 26.764 -0.629 -2.644 -4.671 H7C1 PU6 42 
PU6 H7C2 2H7C H 0 0 N N N 5.443  17.031 25.274 0.177  -1.983 -6.129 H7C2 PU6 43 
# 
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 
PU6 C18 C17  SING N N 1  
PU6 C18 H181 SING N N 2  
PU6 C18 H182 SING N N 3  
PU6 C18 H183 SING N N 4  
PU6 C17 C16  SING N N 5  
PU6 C17 H171 SING N N 6  
PU6 C17 H172 SING N N 7  
PU6 C16 C15  SING N N 8  
PU6 C16 H161 SING N N 9  
PU6 C16 H162 SING N N 10 
PU6 C15 N2   SING N N 11 
PU6 C15 H151 SING N N 12 
PU6 C15 H152 SING N N 13 
PU6 N2  C12  SING Y N 14 
PU6 N2  C10  SING Y N 15 
PU6 C12 N4   DOUB Y N 16 
PU6 C12 C11  SING Y N 17 
PU6 N4  C14  SING Y N 18 
PU6 C14 N3   DOUB Y N 19 
PU6 C14 H14  SING N N 20 
PU6 N3  C13  SING Y N 21 
PU6 C11 C13  DOUB Y N 22 
PU6 C11 N1   SING Y N 23 
PU6 C13 N5   SING N N 24 
PU6 N5  H5N1 SING N N 25 
PU6 N5  H5N2 SING N N 26 
PU6 N1  C10  DOUB Y N 27 
PU6 C10 C9   SING N N 28 
PU6 C9  C1   SING N N 29 
PU6 C9  H9C1 SING N N 30 
PU6 C9  H9C2 SING N N 31 
PU6 C1  C6   DOUB Y N 32 
PU6 C1  C2   SING Y N 33 
PU6 C6  C5   SING Y N 34 
PU6 C6  H6   SING N N 35 
PU6 C5  O3   SING N N 36 
PU6 C5  C4   DOUB Y N 37 
PU6 C2  C3   DOUB Y N 38 
PU6 C2  H2   SING N N 39 
PU6 O3  C7   SING N N 40 
PU6 C3  C4   SING Y N 41 
PU6 C3  H3   SING N N 42 
PU6 C4  O1   SING N N 43 
PU6 O1  C7   SING N N 44 
PU6 C7  H7C1 SING N N 45 
PU6 C7  H7C2 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 
PU6 SMILES           ACDLabs              10.04 O1c2ccc(cc2OC1)Cc3nc4c(ncnc4n3CCCC)N                                                                                                            
PU6 InChI            InChI                1.02b InChI=1/C17H19N5O2/c1-2-3-6-22-14(21-15-16(18)19-9-20-17(15)22)8-11-4-5-12-13(7-11)24-10-23-12/h4-5,7,9H,2-3,6,8,10H2,1H3,(H2,18,19,20)/f/h18H2 
PU6 InChIKey         InChI                1.02b JCDXXNIRWRRGBX-DZQCGVKKCK                                                                                                                       
PU6 SMILES_CANONICAL CACTVS               3.341 CCCCn1c(Cc2ccc3OCOc3c2)nc4c(N)ncnc14                                                                                                            
PU6 SMILES           CACTVS               3.341 CCCCn1c(Cc2ccc3OCOc3c2)nc4c(N)ncnc14                                                                                                            
PU6 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCCCn1c(nc2c1ncnc2N)Cc3ccc4c(c3)OCO4                                                                                                            
PU6 SMILES           "OpenEye OEToolkits" 1.5.0 CCCCn1c(nc2c1ncnc2N)Cc3ccc4c(c3)OCO4                                                                                                            
# 
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 
PU6 "SYSTEMATIC NAME" ACDLabs              10.04 8-(1,3-benzodioxol-5-ylmethyl)-9-butyl-9H-purin-6-amine 
PU6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 8-(1,3-benzodioxol-5-ylmethyl)-9-butyl-purin-6-amine    
# 
