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 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 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 Y 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 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" 45P InChI InChI 1.03 "InChI=1S/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)" 45P InChIKey InChI 1.03 JMQTXEWNXSPEKX-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 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" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 45P "Create component" 2003-12-22 RCSB 45P "Modify aromatic_flag" 2011-06-04 RCSB 45P "Modify descriptor" 2011-06-04 RCSB #