data_PU2
# 
_chem_comp.id                                    PU2 
_chem_comp.name                                  "8-(2,5-DIMETHOXY-BENZYL)-2-FLUORO-9H-PURIN-6-YLAMINE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H14 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                    2011-06-04 
_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                        303.292 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     PU2 
_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        1UYG 
_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 
PU2 C18  C18  C 0 1 N N N 7.681  10.089 22.845 -3.171 -1.382 2.530  C18  PU2 1  
PU2 N2   N2   N 0 1 Y N N 2.260  9.958  25.319 0.745  0.901  -0.818 N2   PU2 2  
PU2 C12  C12  C 0 1 Y N N 1.048  10.093 25.756 0.752  0.379  -2.060 C12  PU2 3  
PU2 N4   N4   N 0 1 Y N N 0.571  9.694  26.914 1.707  -0.061 -2.885 N4   PU2 4  
PU2 C14  C14  C 0 1 Y N N -0.711 9.929  27.094 1.398  -0.525 -4.078 C14  PU2 5  
PU2 C9   C9   C 0 1 N N N 3.515  10.505 23.270 -0.877 1.765  0.866  C9   PU2 6  
PU2 N3   N3   N 0 1 Y N N -1.556 10.498 26.243 0.152  -0.578 -4.519 N3   PU2 7  
PU2 C11  C11  C 0 1 Y N N 0.284  10.697 24.825 -0.583 0.339  -2.491 C11  PU2 8  
PU2 C13  C13  C 0 1 Y N N -1.066 10.865 25.073 -0.861 -0.160 -3.765 C13  PU2 9  
PU2 N5   N5   N 0 1 N N N -1.968 11.475 24.154 -2.163 -0.218 -4.233 N5   PU2 10 
PU2 N1   N1   N 0 1 Y N N 1.032  10.944 23.752 -1.336 0.849  -1.453 N1   PU2 11 
PU2 C10  C10  C 0 1 Y N N 2.255  10.461 24.076 -0.478 1.172  -0.460 C10  PU2 12 
PU2 C1   C1   C 0 1 Y N N 5.796  11.544 23.412 -1.305 -0.148 2.427  C1   PU2 13 
PU2 C6   C6   C 0 1 Y N N 4.437  11.639 23.664 -0.447 0.844  1.978  C6   PU2 14 
PU2 C5   C5   C 0 1 Y N N 3.921  12.751 24.287 0.798  0.993  2.555  C5   PU2 15 
PU2 C2   C2   C 0 1 Y N N 6.683  12.556 23.727 -0.909 -0.995 3.451  C2   PU2 16 
PU2 C3   C3   C 0 1 Y N N 6.177  13.697 24.339 0.338  -0.850 4.024  C3   PU2 17 
PU2 C4   C4   C 0 1 Y N N 4.801  13.784 24.608 1.196  0.142  3.575  C4   PU2 18 
PU2 F1   F1   F 0 1 N N N -1.304 9.482  28.520 2.391  -0.962 -4.883 F1   PU2 19 
PU2 O1   O1   O 0 1 N N N 4.235  14.918 25.261 2.425  0.284  4.140  O1   PU2 20 
PU2 O2   O2   O 0 1 N N N 6.269  10.384 22.805 -2.534 -0.291 1.863  O2   PU2 21 
PU2 C7   C7   C 0 1 N N N 5.031  16.022 25.711 2.535  -0.719 5.150  C7   PU2 22 
PU2 H181 1H18 H 0 0 N N N 8.060  9.160  22.359 -4.164 -1.535 2.110  H181 PU2 23 
PU2 H182 2H18 H 0 0 N N N 8.017  10.097 23.908 -2.576 -2.286 2.397  H182 PU2 24 
PU2 H183 3H18 H 0 0 N N N 8.239  10.961 22.431 -3.257 -1.157 3.593  H183 PU2 25 
PU2 H9C1 1H9C H 0 0 N N N 3.287  10.540 22.179 -1.960 1.891  0.897  H9C1 PU2 26 
PU2 H9C2 2H9C H 0 0 N N N 4.048  9.527  23.314 -0.395 2.735  0.990  H9C2 PU2 27 
PU2 H5N1 1H5N H 0 0 N N N -2.964 11.599 24.337 -2.344 -0.568 -5.120 H5N1 PU2 28 
PU2 H5N2 2H5N H 0 0 N N N -1.589 11.759 23.250 -2.894 0.089  -3.675 H5N2 PU2 29 
PU2 H1   H1   H 0 1 N N N 0.748  11.395 22.882 -2.300 0.955  -1.439 H1   PU2 30 
PU2 H5   H5   H 0 1 N N N 2.846  12.823 24.525 1.466  1.766  2.206  H5   PU2 31 
PU2 H2   H2   H 0 1 N N N 7.758  12.461 23.500 -1.577 -1.769 3.801  H2   PU2 32 
PU2 H3   H3   H 0 1 N N N 6.850  14.527 24.611 0.646  -1.510 4.822  H3   PU2 33 
PU2 H7C1 1H7C H 0 0 N N N 4.588  16.909 26.222 3.509  -0.644 5.633  H7C1 PU2 34 
PU2 H7C2 2H7C H 0 0 N N N 5.617  16.393 24.838 1.750  -0.576 5.892  H7C2 PU2 35 
PU2 H7C3 3H7C H 0 0 N N N 5.829  15.614 26.374 2.430  -1.704 4.696  H7C3 PU2 36 
# 
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 
PU2 C18 O2   SING N N 1  
PU2 C18 H181 SING N N 2  
PU2 C18 H182 SING N N 3  
PU2 C18 H183 SING N N 4  
PU2 N2  C12  SING Y N 5  
PU2 N2  C10  DOUB Y N 6  
PU2 C12 N4   DOUB Y N 7  
PU2 C12 C11  SING Y N 8  
PU2 N4  C14  SING Y N 9  
PU2 C14 N3   DOUB Y N 10 
PU2 C14 F1   SING N N 11 
PU2 C9  C10  SING N N 12 
PU2 C9  C6   SING N N 13 
PU2 C9  H9C1 SING N N 14 
PU2 C9  H9C2 SING N N 15 
PU2 N3  C13  SING Y N 16 
PU2 C11 C13  DOUB Y N 17 
PU2 C11 N1   SING Y N 18 
PU2 C13 N5   SING N N 19 
PU2 N5  H5N1 SING N N 20 
PU2 N5  H5N2 SING N N 21 
PU2 N1  C10  SING Y N 22 
PU2 N1  H1   SING N N 23 
PU2 C1  C6   DOUB Y N 24 
PU2 C1  C2   SING Y N 25 
PU2 C1  O2   SING N N 26 
PU2 C6  C5   SING Y N 27 
PU2 C5  C4   DOUB Y N 28 
PU2 C5  H5   SING N N 29 
PU2 C2  C3   DOUB Y N 30 
PU2 C2  H2   SING N N 31 
PU2 C3  C4   SING Y N 32 
PU2 C3  H3   SING N N 33 
PU2 C4  O1   SING N N 34 
PU2 O1  C7   SING N N 35 
PU2 C7  H7C1 SING N N 36 
PU2 C7  H7C2 SING N N 37 
PU2 C7  H7C3 SING N N 38 
# 
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 
PU2 SMILES           ACDLabs              10.04 "Fc2nc1nc(nc1c(n2)N)Cc3cc(OC)ccc3OC"                                                                                         
PU2 SMILES_CANONICAL CACTVS               3.341 "COc1ccc(OC)c(Cc2[nH]c3c(N)nc(F)nc3n2)c1"                                                                                    
PU2 SMILES           CACTVS               3.341 "COc1ccc(OC)c(Cc2[nH]c3c(N)nc(F)nc3n2)c1"                                                                                    
PU2 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "COc1ccc(c(c1)Cc2[nH]c3c(nc(nc3n2)F)N)OC"                                                                                    
PU2 SMILES           "OpenEye OEToolkits" 1.5.0 "COc1ccc(c(c1)Cc2[nH]c3c(nc(nc3n2)F)N)OC"                                                                                    
PU2 InChI            InChI                1.03  "InChI=1S/C14H14FN5O2/c1-21-8-3-4-9(22-2)7(5-8)6-10-17-11-12(16)19-14(15)20-13(11)18-10/h3-5H,6H2,1-2H3,(H3,16,17,18,19,20)" 
PU2 InChIKey         InChI                1.03  MWHAHELTVGJGFJ-UHFFFAOYSA-N                                                                                                  
# 
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 
PU2 "SYSTEMATIC NAME" ACDLabs              10.04 "8-(2,5-dimethoxybenzyl)-2-fluoro-7H-purin-6-amine"         
PU2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "8-[(2,5-dimethoxyphenyl)methyl]-2-fluoro-7H-purin-6-amine" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
PU2 "Create component"  2004-03-02 EBI  
PU2 "Modify descriptor" 2011-06-04 RCSB 
# 
