data_45P
# 
_chem_comp.id                                    45P 
_chem_comp.name                                  3-(5-AMINO-7-HYDROXY-[1,2,3]TRIAZOLO[4,5-D]PYRIMIDIN-2-YL)-N-(3,5-DICHLOROBENZYL)-BENZAMIDE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H13 Cl2 N7 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2003-12-22 
_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                        430.248 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     45P 
_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        1RS4 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
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 
45P N1  N1  N  0 1 N N N 47.482 45.110 78.776 -2.270 -0.147 8.767  N1  45P 1  
45P C2  C2  C  0 1 Y N N 47.844 45.623 77.569 -1.294 -0.081 7.788  C2  45P 2  
45P N3  N3  N  0 1 Y N N 46.941 46.450 76.892 -0.019 0.006  8.164  N3  45P 3  
45P C4  C4  C  0 1 Y N N 47.239 46.975 75.719 0.959  0.073  7.278  C4  45P 4  
45P O5  O5  O  0 1 N N N 46.334 47.782 75.080 2.249  0.162  7.676  O5  45P 5  
45P C6  C6  C  0 1 Y N N 48.550 46.695 75.092 0.627  0.049  5.903  C6  45P 6  
45P N7  N7  N  0 1 Y N N 49.138 47.053 73.966 1.288  0.094  4.760  N7  45P 7  
45P N8  N8  N  0 1 Y N N 50.450 46.438 73.923 0.441  0.034  3.792  N8  45P 8  
45P N9  N9  N  0 1 Y N N 50.580 45.674 75.149 -0.769 -0.048 4.224  N9  45P 9  
45P C10 C10 C  0 1 Y N N 49.470 45.815 75.848 -0.750 -0.046 5.545  C10 45P 10 
45P N11 N11 N  0 1 Y N N 49.034 45.321 77.083 -1.666 -0.113 6.524  N11 45P 11 
45P C12 C12 C  0 1 Y N N 51.411 46.559 72.892 0.792  0.058  2.436  C12 45P 12 
45P C13 C13 C  0 1 Y N N 51.964 47.810 72.594 2.129  0.151  2.066  C13 45P 13 
45P C14 C14 C  0 1 Y N N 52.915 47.930 71.573 2.481  0.174  0.730  C14 45P 14 
45P C15 C15 C  0 1 Y N N 53.312 46.800 70.851 1.507  0.106  -0.246 C15 45P 15 
45P C16 C16 C  0 1 Y N N 52.759 45.549 71.148 0.162  0.013  0.115  C16 45P 16 
45P C17 C17 C  0 1 Y N N 51.809 45.429 72.169 -0.192 -0.016 1.463  C17 45P 17 
45P C18 C18 C  0 1 N N N 53.180 44.353 70.384 -0.882 -0.059 -0.928 C18 45P 18 
45P O19 O19 O  0 1 N N N 53.867 44.479 69.373 -2.053 -0.140 -0.611 O19 45P 19 
45P N20 N20 N  0 1 N N N 52.814 43.141 70.793 -0.537 -0.036 -2.230 N20 45P 20 
45P C21 C21 C  0 1 N N N 53.290 41.949 70.076 -1.572 -0.108 -3.264 C21 45P 21 
45P C22 C22 C  0 1 Y N N 54.797 41.982 69.990 -0.927 -0.064 -4.625 C22 45P 22 
45P C23 C23 C  0 1 Y N N 55.428 41.955 68.740 -0.719 1.149  -5.252 C23 45P 23 
45P C24 C24 C  0 1 Y N N 56.824 41.987 68.659 -0.121 1.191  -6.500 C24 45P 24 
45P CL1 CL1 CL 0 0 N N N 57.608 41.953 67.106 0.145  2.716  -7.284 CL1 45P 25 
45P C26 C26 C  0 1 Y N N 57.592 42.045 69.830 0.257  0.016  -7.124 C26 45P 26 
45P C27 C27 C  0 1 Y N N 56.962 42.072 71.079 0.044  -1.198 -6.498 C27 45P 27 
45P CL2 CL2 CL 0 0 N N N 57.915 42.145 72.533 0.519  -2.673 -7.281 CL2 45P 28 
45P C29 C29 C  0 1 Y N N 55.564 42.040 71.160 -0.548 -1.238 -5.249 C29 45P 29 
45P H30 H30 H  0 1 N N N 47.935 44.217 78.911 -2.019 -0.129 9.704  H30 45P 30 
45P H31 H31 H  0 1 N N N 46.480 44.987 78.802 -3.205 -0.208 8.517  H31 45P 31 
45P H32 H32 H  0 1 N N N 45.523 47.877 75.605 2.579  -0.742 7.759  H32 45P 32 
45P H34 H34 H  0 1 N N N 51.657 48.683 73.152 2.895  0.205  2.825  H34 45P 33 
45P H33 H33 H  0 1 N N N 53.342 48.896 71.344 3.521  0.246  0.448  H33 45P 34 
45P H36 H36 H  0 1 N N N 54.046 46.893 70.063 1.786  0.125  -1.289 H36 45P 35 
45P H35 H35 H  0 1 N N N 51.382 44.463 72.398 -1.231 -0.088 1.749  H35 45P 36 
45P H37 H37 H  0 1 N N N 52.210 43.040 71.595 0.397  0.028  -2.483 H37 45P 37 
45P H38 H38 H  0 1 N N N 52.870 41.937 69.073 -2.252 0.736  -3.157 H38 45P 38 
45P H39 H39 H  0 1 N N N 52.977 41.054 70.611 -2.129 -1.039 -3.156 H39 45P 39 
45P H42 H42 H  0 1 N N N 54.835 41.911 67.838 -1.015 2.066  -4.765 H42 45P 40 
45P H41 H41 H  0 1 N N N 58.670 42.068 69.767 0.720  0.048  -8.099 H41 45P 41 
45P H40 H40 H  0 1 N N N 55.079 42.062 72.124 -0.715 -2.187 -4.760 H40 45P 42 
# 
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 
45P N1  C2  SING N N 1  
45P N1  H30 SING N N 2  
45P N1  H31 SING N N 3  
45P C2  N3  SING Y N 4  
45P C2  N11 DOUB Y N 5  
45P N3  C4  DOUB Y N 6  
45P C4  O5  SING N N 7  
45P C4  C6  SING Y N 8  
45P O5  H32 SING N N 9  
45P C6  N7  DOUB Y N 10 
45P C6  C10 SING Y N 11 
45P N7  N8  SING Y N 12 
45P N8  N9  SING Y N 13 
45P N8  C12 SING N N 14 
45P N9  C10 DOUB Y N 15 
45P C10 N11 SING Y N 16 
45P C12 C13 SING Y N 17 
45P C12 C17 DOUB Y N 18 
45P C13 C14 DOUB Y N 19 
45P C13 H34 SING N N 20 
45P C14 C15 SING Y N 21 
45P C14 H33 SING N N 22 
45P C15 C16 DOUB Y N 23 
45P C15 H36 SING N N 24 
45P C16 C17 SING Y N 25 
45P C16 C18 SING N N 26 
45P C17 H35 SING N N 27 
45P C18 O19 DOUB N N 28 
45P C18 N20 SING N N 29 
45P N20 C21 SING N N 30 
45P N20 H37 SING N N 31 
45P C21 C22 SING N N 32 
45P C21 H38 SING N N 33 
45P C21 H39 SING N N 34 
45P C22 C23 SING Y N 35 
45P C22 C29 DOUB Y N 36 
45P C23 C24 DOUB Y N 37 
45P C23 H42 SING N N 38 
45P C24 CL1 SING N N 39 
45P C24 C26 SING Y N 40 
45P C26 C27 DOUB Y N 41 
45P C26 H41 SING N N 42 
45P C27 CL2 SING N N 43 
45P C27 C29 SING Y N 44 
45P C29 H40 SING N N 45 
# 
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 
45P SMILES           ACDLabs              10.04 Clc1cc(cc(Cl)c1)CNC(=O)c2cc(ccc2)n3nc4nc(nc(O)c4n3)N                                                                                                                   
45P InChI            InChI                1.02b InChI=1/C18H13Cl2N7O2/c19-11-4-9(5-12(20)7-11)8-22-16(28)10-2-1-3-13(6-10)27-25-14-15(26-27)23-18(21)24-17(14)29/h1-7H,8H2,(H,22,28)(H3,21,23,24,26,29)/f/h22,29H,21H2 
45P InChIKey         InChI                1.02b JMQTXEWNXSPEKX-LRUMQUDKCV                                                                                                                                              
45P SMILES_CANONICAL CACTVS               3.341 Nc1nc(O)c2nn(nc2n1)c3cccc(c3)C(=O)NCc4cc(Cl)cc(Cl)c4                                                                                                                   
45P SMILES           CACTVS               3.341 Nc1nc(O)c2nn(nc2n1)c3cccc(c3)C(=O)NCc4cc(Cl)cc(Cl)c4                                                                                                                   
45P SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc(cc(c1)n2nc3c(n2)nc(nc3O)N)C(=O)NCc4cc(cc(c4)Cl)Cl                                                                                                                 
45P SMILES           "OpenEye OEToolkits" 1.5.0 c1cc(cc(c1)n2nc3c(n2)nc(nc3O)N)C(=O)NCc4cc(cc(c4)Cl)Cl                                                                                                                 
# 
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 
45P "SYSTEMATIC NAME" ACDLabs              10.04 3-(5-amino-7-hydroxy-2H-[1,2,3]triazolo[4,5-d]pyrimidin-2-yl)-N-(3,5-dichlorobenzyl)benzamide      
45P "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 3-(5-amino-7-hydroxy-[1,2,3]triazolo[4,5-e]pyrimidin-2-yl)-N-[(3,5-dichlorophenyl)methyl]benzamide 
# 
