data_PU0
# 
_chem_comp.id                                    PU0 
_chem_comp.name                                  9-BUTYL-8-(2,5-DIMETHOXY-BENZYL)-2-FLUORO-9H-PURIN-6-YLAMINE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H22 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                        359.398 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     PU0 
_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        1UYH 
_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 
PU0 C19  C19  C 0 1 N N N 7.660  10.137 22.827 -4.120 0.285  -1.765 C19  PU0 1  
PU0 C5   C5   C 0 1 Y N N 6.561  12.606 23.957 -2.077 0.697  -3.094 C5   PU0 2  
PU0 O20  O20  O 0 1 N N N 6.268  10.473 22.883 -3.047 -0.540 -1.308 O20  PU0 3  
PU0 C6   C6   C 0 1 Y N N 5.746  11.581 23.496 -1.970 -0.251 -2.088 C6   PU0 4  
PU0 C4   C4   C 0 1 Y N N 6.028  13.764 24.569 -0.984 0.989  -3.886 C4   PU0 5  
PU0 C3   C3   C 0 1 Y N N 4.640  13.843 24.721 0.222  0.338  -3.671 C3   PU0 6  
PU0 O2   O2   O 0 1 N N N 4.057  14.938 25.298 1.298  0.627  -4.450 O2   PU0 7  
PU0 C8   C8   C 0 1 N N N 4.789  16.068 25.796 0.877  1.623  -5.384 C8   PU0 8  
PU0 C2   C2   C 0 1 Y N N 3.803  12.822 24.230 0.330  -0.605 -2.661 C2   PU0 9  
PU0 C1   C1   C 0 1 Y N N 4.334  11.682 23.621 -0.763 -0.898 -1.869 C1   PU0 10 
PU0 C9   C9   C 0 1 N N N 3.431  10.567 23.094 -0.646 -1.925 -0.773 C9   PU0 11 
PU0 C10  C10  C 0 1 Y N N 2.184  10.465 23.925 -0.458 -1.228 0.549  C10  PU0 12 
PU0 N1   N1   N 0 1 Y N N 0.931  10.981 23.627 -1.421 -0.765 1.292  N1   PU0 13 
PU0 C11  C11  C 0 1 Y N N 0.152  10.651 24.698 -0.898 -0.202 2.409  C11  PU0 14 
PU0 C13  C13  C 0 1 Y N N -1.209 10.833 24.970 -1.437 0.438  3.537  C13  PU0 15 
PU0 N5   N5   N 0 1 N N N -2.056 11.469 24.084 -2.805 0.601  3.672  N5   PU0 16 
PU0 C12  C12  C 0 1 Y N N 0.942  9.990  25.622 0.497  -0.344 2.329  C12  PU0 17 
PU0 N4   N4   N 0 1 Y N N 0.427  9.562  26.794 1.253  0.136  3.311  N4   PU0 18 
PU0 C14  C14  C 0 1 Y N N -0.897 9.789  27.031 0.703  0.731  4.352  C14  PU0 19 
PU0 N3   N3   N 0 1 Y N N -1.689 10.396 26.158 -0.604 0.883  4.472  N3   PU0 20 
PU0 N2   N2   N 0 1 Y N N 2.179  9.852  25.122 0.745  -0.990 1.144  N2   PU0 21 
PU0 C15  C15  C 0 1 N N N 3.363  9.245  25.789 2.060  -1.361 0.618  C15  PU0 22 
PU0 C16  C16  C 0 1 N N N 3.352  7.724  25.813 2.625  -0.203 -0.206 C16  PU0 23 
PU0 C17  C17  C 0 1 N N N 3.883  7.099  24.537 3.938  -0.636 -0.862 C17  PU0 24 
PU0 C18  C18  C 0 1 N N N 5.298  7.518  24.172 4.502  0.521  -1.687 C18  PU0 25 
PU0 F1   F1   F 0 1 N N N -1.463 9.406  28.175 1.506  1.201  5.332  F1   PU0 26 
PU0 H191 1H19 H 0 0 N N N 8.085  9.235  22.328 -5.010 0.088  -1.167 H191 PU0 27 
PU0 H192 2H19 H 0 0 N N N 8.028  10.123 23.880 -3.840 1.333  -1.665 H192 PU0 28 
PU0 H193 3H19 H 0 0 N N N 8.184  11.019 22.392 -4.329 0.063  -2.811 H193 PU0 29 
PU0 H5   H5   H 0 1 N N N 7.654  12.515 23.843 -3.016 1.204  -3.261 H5   PU0 30 
PU0 H4   H4   H 0 1 N N N 6.686  14.579 24.915 -1.068 1.725  -4.672 H4   PU0 31 
PU0 H8C1 1H8C H 0 0 N N N 4.314  16.960 26.266 1.711  1.887  -6.034 H8C1 PU0 32 
PU0 H8C2 2H8C H 0 0 N N N 5.427  16.439 24.960 0.056  1.232  -5.986 H8C2 PU0 33 
PU0 H8C3 3H8C H 0 0 N N N 5.541  15.677 26.521 0.542  2.508  -4.844 H8C3 PU0 34 
PU0 H2   H2   H 0 1 N N N 2.709  12.924 24.328 1.269  -1.112 -2.494 H2   PU0 35 
PU0 H9C1 1H9C H 0 0 N N N 3.969  9.592  23.031 0.210  -2.570 -0.968 H9C1 PU0 36 
PU0 H9C2 2H9C H 0 0 N N N 3.199  10.698 22.011 -1.554 -2.527 -0.740 H9C2 PU0 37 
PU0 H5N1 1H5N H 0 0 N N N -3.048 11.602 24.282 -3.165 1.045  4.455  H5N1 PU0 38 
PU0 H5N2 2H5N H 0 0 N N N -1.694 11.798 23.189 -3.403 0.272  2.982  H5N2 PU0 39 
PU0 H151 1H15 H 0 0 N N N 3.481  9.651  26.821 1.963  -2.244 -0.013 H151 PU0 40 
PU0 H152 2H15 H 0 0 N N N 4.306  9.621  25.329 2.734  -1.579 1.446  H152 PU0 41 
PU0 H161 1H16 H 0 0 N N N 2.332  7.339  26.048 2.809  0.651  0.444  H161 PU0 42 
PU0 H162 2H16 H 0 0 N N N 3.904  7.338  26.702 1.908  0.076  -0.978 H162 PU0 43 
PU0 H171 1H17 H 0 0 N N N 3.188  7.298  23.688 3.754  -1.490 -1.513 H171 PU0 44 
PU0 H172 2H17 H 0 0 N N N 3.808  5.988  24.588 4.655  -0.915 -0.090 H172 PU0 45 
PU0 H181 1H18 H 0 0 N N N 5.688  7.059  23.234 5.437  0.213  -2.154 H181 PU0 46 
PU0 H182 2H18 H 0 0 N N N 5.993  7.319  25.021 3.785  0.801  -2.459 H182 PU0 47 
PU0 H183 3H18 H 0 0 N N N 5.373  8.629  24.121 4.686  1.376  -1.036 H183 PU0 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 
PU0 C19 O20  SING N N 1  
PU0 C19 H191 SING N N 2  
PU0 C19 H192 SING N N 3  
PU0 C19 H193 SING N N 4  
PU0 C5  C6   SING Y N 5  
PU0 C5  C4   DOUB Y N 6  
PU0 C5  H5   SING N N 7  
PU0 O20 C6   SING N N 8  
PU0 C6  C1   DOUB Y N 9  
PU0 C4  C3   SING Y N 10 
PU0 C4  H4   SING N N 11 
PU0 C3  O2   SING N N 12 
PU0 C3  C2   DOUB Y N 13 
PU0 O2  C8   SING N N 14 
PU0 C8  H8C1 SING N N 15 
PU0 C8  H8C2 SING N N 16 
PU0 C8  H8C3 SING N N 17 
PU0 C2  C1   SING Y N 18 
PU0 C2  H2   SING N N 19 
PU0 C1  C9   SING N N 20 
PU0 C9  C10  SING N N 21 
PU0 C9  H9C1 SING N N 22 
PU0 C9  H9C2 SING N N 23 
PU0 C10 N1   DOUB Y N 24 
PU0 C10 N2   SING Y N 25 
PU0 N1  C11  SING Y N 26 
PU0 C11 C13  DOUB Y N 27 
PU0 C11 C12  SING Y N 28 
PU0 C13 N5   SING N N 29 
PU0 C13 N3   SING Y N 30 
PU0 N5  H5N1 SING N N 31 
PU0 N5  H5N2 SING N N 32 
PU0 C12 N4   DOUB Y N 33 
PU0 C12 N2   SING Y N 34 
PU0 N4  C14  SING Y N 35 
PU0 C14 N3   DOUB Y N 36 
PU0 C14 F1   SING N N 37 
PU0 N2  C15  SING N N 38 
PU0 C15 C16  SING N N 39 
PU0 C15 H151 SING N N 40 
PU0 C15 H152 SING N N 41 
PU0 C16 C17  SING N N 42 
PU0 C16 H161 SING N N 43 
PU0 C16 H162 SING N N 44 
PU0 C17 C18  SING N N 45 
PU0 C17 H171 SING N N 46 
PU0 C17 H172 SING N N 47 
PU0 C18 H181 SING N N 48 
PU0 C18 H182 SING N N 49 
PU0 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 
PU0 SMILES           ACDLabs              10.04 Fc1nc(c2nc(n(c2n1)CCCC)Cc3cc(OC)ccc3OC)N                                                                                                          
PU0 InChI            InChI                1.02b InChI=1/C18H22FN5O2/c1-4-5-8-24-14(21-15-16(20)22-18(19)23-17(15)24)10-11-9-12(25-2)6-7-13(11)26-3/h6-7,9H,4-5,8,10H2,1-3H3,(H2,20,22,23)/f/h20H2 
PU0 InChIKey         InChI                1.02b PASRTKOWXJDFFV-HPHMPNDVCN                                                                                                                         
PU0 SMILES_CANONICAL CACTVS               3.341 CCCCn1c(Cc2cc(OC)ccc2OC)nc3c(N)nc(F)nc13                                                                                                          
PU0 SMILES           CACTVS               3.341 CCCCn1c(Cc2cc(OC)ccc2OC)nc3c(N)nc(F)nc13                                                                                                          
PU0 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCCCn1c(nc2c1nc(nc2N)F)Cc3cc(ccc3OC)OC                                                                                                            
PU0 SMILES           "OpenEye OEToolkits" 1.5.0 CCCCn1c(nc2c1nc(nc2N)F)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 
PU0 "SYSTEMATIC NAME" ACDLabs              10.04 9-butyl-8-(2,5-dimethoxybenzyl)-2-fluoro-9H-purin-6-amine      
PU0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 9-butyl-8-[(2,5-dimethoxyphenyl)methyl]-2-fluoro-purin-6-amine 
# 
