data_PUX
# 
_chem_comp.id                                    PUX 
_chem_comp.name                                  8-BENZO[1,3]DIOXOL-,5-YLMETHYL-9-BUTYL-2-FLUORO-9H-PURIN-6-YLAMINE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H18 F 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                        343.356 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     PUX 
_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        1UYK 
_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 
PUX C18  C18  C 0 1 N N N 5.394  7.659  24.468 5.508  0.788  1.500  C18  PUX 1  
PUX C17  C17  C 0 1 N N N 4.010  7.135  24.839 4.396  -0.024 0.835  C17  PUX 2  
PUX C16  C16  C 0 1 N N N 3.389  7.724  26.123 3.035  0.515  1.279  C16  PUX 3  
PUX C15  C15  C 0 1 N N N 3.220  9.247  26.241 1.922  -0.297 0.614  C15  PUX 4  
PUX N2   N2   N 0 1 Y N N 2.093  9.890  25.550 0.619  0.219  1.038  N2   PUX 5  
PUX C12  C12  C 0 1 Y N N 0.825  10.007 26.052 -0.104 -0.198 2.126  C12  PUX 6  
PUX N4   N4   N 0 1 Y N N 0.314  9.540  27.257 0.079  -1.100 3.085  N4   PUX 7  
PUX C14  C14  C 0 1 Y N N -0.976 9.678  27.618 -0.826 -1.272 4.028  C14  PUX 8  
PUX N3   N3   N 0 1 Y N N -1.720 10.344 26.692 -1.944 -0.568 4.073  N3   PUX 9  
PUX C11  C11  C 0 1 Y N N 0.006  10.676 25.121 -1.275 0.578  2.134  C11  PUX 10 
PUX C13  C13  C 0 1 Y N N -1.312 10.864 25.467 -2.211 0.358  3.158  C13  PUX 11 
PUX N5   N5   N 0 1 N N N -2.195 11.552 24.652 -3.384 1.090  3.214  N5   PUX 12 
PUX N1   N1   N 0 1 Y N N 0.757  10.979 24.039 -1.210 1.409  1.066  N1   PUX 13 
PUX C10  C10  C 0 1 Y N N 2.073  10.531 24.265 -0.099 1.200  0.421  C10  PUX 14 
PUX C9   C9   C 0 1 N N N 3.306  10.745 23.283 0.330  1.934  -0.822 C9   PUX 15 
PUX C1   C1   C 0 1 Y N N 4.145  11.908 23.798 -0.175 1.201  -2.037 C1   PUX 16 
PUX C6   C6   C 0 1 Y N N 3.540  13.049 24.344 0.605  0.225  -2.628 C6   PUX 17 
PUX C5   C5   C 0 1 Y N N 4.421  14.036 24.800 0.140  -0.453 -3.743 C5   PUX 18 
PUX C2   C2   C 0 1 Y N N 5.528  11.765 23.762 -1.416 1.509  -2.562 C2   PUX 19 
PUX O3   O3   O 0 1 N N N 4.173  15.273 25.369 0.700  -1.442 -4.499 O3   PUX 20 
PUX C3   C3   C 0 1 Y N N 6.425  12.780 24.249 -1.884 0.839  -3.677 C3   PUX 21 
PUX C4   C4   C 0 1 Y N N 5.777  13.901 24.739 -1.109 -0.142 -4.272 C4   PUX 22 
PUX O1   O1   O 0 1 N N N 6.309  14.993 25.287 -1.333 -0.937 -5.359 O1   PUX 23 
PUX C7   C7   C 0 1 N N N 5.356  15.899 25.817 -0.387 -2.017 -5.247 C7   PUX 24 
PUX F    F    F 0 1 N N N -1.833 9.392  29.018 -0.603 -2.202 4.982  F    PUX 25 
PUX H181 1H18 H 0 0 N N N 5.843  7.233  23.540 6.478  0.403  1.184  H181 PUX 26 
PUX H182 2H18 H 0 0 N N N 6.094  7.522  25.325 5.419  1.834  1.207  H182 PUX 27 
PUX H183 3H18 H 0 0 N N N 5.373  8.772  24.403 5.420  0.706  2.584  H183 PUX 28 
PUX H171 1H17 H 0 0 N N N 4.031  6.022  24.904 4.484  0.057  -0.247 H171 PUX 29 
PUX H172 2H17 H 0 0 N N N 3.310  7.272  23.982 4.485  -1.070 1.129  H172 PUX 30 
PUX H161 1H16 H 0 0 N N N 3.970  7.359  27.002 2.947  0.433  2.362  H161 PUX 31 
PUX H162 2H16 H 0 0 N N N 2.400  7.239  26.298 2.946  1.561  0.985  H162 PUX 32 
PUX H151 1H15 H 0 0 N N N 4.167  9.741  25.921 2.010  -0.215 -0.469 H151 PUX 33 
PUX H152 2H15 H 0 0 N N N 3.185  9.523  27.321 2.011  -1.343 0.907  H152 PUX 34 
PUX H5N1 1H5N H 0 0 N N N -3.172 11.691 24.909 -4.023 0.929  3.926  H5N1 PUX 35 
PUX H5N2 2H5N H 0 0 N N N -1.896 11.933 23.754 -3.568 1.763  2.540  H5N2 PUX 36 
PUX H9C1 1H9C H 0 0 N N N 2.988  10.885 22.223 -0.081 2.943  -0.809 H9C1 PUX 37 
PUX H9C2 2H9C H 0 0 N N N 3.906  9.816  23.143 1.418  1.987  -0.856 H9C2 PUX 38 
PUX H6   H6   H 0 1 N N N 2.445  13.161 24.410 1.576  -0.009 -2.219 H6   PUX 39 
PUX H2   H2   H 0 1 N N N 5.954  10.837 23.344 -2.022 2.275  -2.100 H2   PUX 40 
PUX H3   H3   H 0 1 N N N 7.523  12.675 24.233 -2.854 1.082  -4.085 H3   PUX 41 
PUX H7C1 1H7C H 0 0 N N N 5.423  16.097 26.912 -0.825 -2.854 -4.704 H7C1 PUX 42 
PUX H7C2 2H7C H 0 0 N N N 5.484  16.969 25.531 -0.048 -2.333 -6.233 H7C2 PUX 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 
PUX C18 C17  SING N N 1  
PUX C18 H181 SING N N 2  
PUX C18 H182 SING N N 3  
PUX C18 H183 SING N N 4  
PUX C17 C16  SING N N 5  
PUX C17 H171 SING N N 6  
PUX C17 H172 SING N N 7  
PUX C16 C15  SING N N 8  
PUX C16 H161 SING N N 9  
PUX C16 H162 SING N N 10 
PUX C15 N2   SING N N 11 
PUX C15 H151 SING N N 12 
PUX C15 H152 SING N N 13 
PUX N2  C12  SING Y N 14 
PUX N2  C10  SING Y N 15 
PUX C12 N4   DOUB Y N 16 
PUX C12 C11  SING Y N 17 
PUX N4  C14  SING Y N 18 
PUX C14 N3   DOUB Y N 19 
PUX C14 F    SING N N 20 
PUX N3  C13  SING Y N 21 
PUX C11 C13  DOUB Y N 22 
PUX C11 N1   SING Y N 23 
PUX C13 N5   SING N N 24 
PUX N5  H5N1 SING N N 25 
PUX N5  H5N2 SING N N 26 
PUX N1  C10  DOUB Y N 27 
PUX C10 C9   SING N N 28 
PUX C9  C1   SING N N 29 
PUX C9  H9C1 SING N N 30 
PUX C9  H9C2 SING N N 31 
PUX C1  C6   DOUB Y N 32 
PUX C1  C2   SING Y N 33 
PUX C6  C5   SING Y N 34 
PUX C6  H6   SING N N 35 
PUX C5  O3   SING N N 36 
PUX C5  C4   DOUB Y N 37 
PUX C2  C3   DOUB Y N 38 
PUX C2  H2   SING N N 39 
PUX O3  C7   SING N N 40 
PUX C3  C4   SING Y N 41 
PUX C3  H3   SING N N 42 
PUX C4  O1   SING N N 43 
PUX O1  C7   SING N N 44 
PUX C7  H7C1 SING N N 45 
PUX 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 
PUX SMILES           ACDLabs              10.04 Fc1nc2n(c(nc2c(n1)N)Cc3ccc4OCOc4c3)CCCC                                                                                                          
PUX InChI            InChI                1.02b InChI=1/C17H18FN5O2/c1-2-3-6-23-13(20-14-15(19)21-17(18)22-16(14)23)8-10-4-5-11-12(7-10)25-9-24-11/h4-5,7H,2-3,6,8-9H2,1H3,(H2,19,21,22)/f/h19H2 
PUX InChIKey         InChI                1.02b ARWHTQLGMWHTAZ-SDRQFZCRCF                                                                                                                        
PUX SMILES_CANONICAL CACTVS               3.341 CCCCn1c(Cc2ccc3OCOc3c2)nc4c(N)nc(F)nc14                                                                                                          
PUX SMILES           CACTVS               3.341 CCCCn1c(Cc2ccc3OCOc3c2)nc4c(N)nc(F)nc14                                                                                                          
PUX SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCCCn1c(nc2c1nc(nc2N)F)Cc3ccc4c(c3)OCO4                                                                                                          
PUX SMILES           "OpenEye OEToolkits" 1.5.0 CCCCn1c(nc2c1nc(nc2N)F)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 
PUX "SYSTEMATIC NAME" ACDLabs              10.04 8-(1,3-benzodioxol-5-ylmethyl)-9-butyl-2-fluoro-9H-purin-6-amine 
PUX "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 8-(1,3-benzodioxol-5-ylmethyl)-9-butyl-2-fluoro-purin-6-amine    
# 
