data_5XJ # _chem_comp.id 5XJ _chem_comp.name "6-[2-[[3-(dimethylsulfamoylamino)-2,6-bis(fluoranyl)phenyl]amino]pyridin-3-yl]-7~{H}-purine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H16 F2 N8 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-12-21 _chem_comp.pdbx_modified_date 2016-04-29 _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 446.434 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5XJ _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 5FD2 _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 5XJ C28 C1 C 0 1 N N N 11.055 30.214 -3.280 5.056 2.368 -0.779 C28 5XJ 1 5XJ N26 N1 N 0 1 N N N 9.772 29.589 -3.635 5.013 0.909 -0.659 N26 5XJ 2 5XJ C29 C2 C 0 1 N N N 8.923 30.615 -4.263 4.877 0.079 -1.859 C29 5XJ 3 5XJ S24 S1 S 0 1 N N N 10.021 28.329 -4.660 5.119 0.197 0.832 S24 5XJ 4 5XJ O25 O1 O 0 1 N N N 11.300 27.639 -4.309 5.598 -1.123 0.614 O25 5XJ 5 5XJ O27 O2 O 0 1 N N N 10.095 28.785 -6.074 5.774 1.132 1.678 O27 5XJ 6 5XJ N7 N2 N 0 1 N N N 8.857 27.216 -4.445 3.575 0.044 1.413 N7 5XJ 7 5XJ C3 C3 C 0 1 Y N N 8.356 26.939 -3.252 2.636 -0.720 0.710 C3 5XJ 8 5XJ C2 C4 C 0 1 Y N N 6.999 26.884 -3.117 1.305 -0.324 0.674 C2 5XJ 9 5XJ F31 F1 F 0 1 N N N 6.267 27.157 -4.196 0.915 0.798 1.317 F31 5XJ 10 5XJ C4 C5 C 0 1 Y N N 9.175 26.655 -2.172 3.035 -1.871 0.043 C4 5XJ 11 5XJ C5 C6 C 0 1 Y N N 8.627 26.331 -0.946 2.109 -2.626 -0.652 C5 5XJ 12 5XJ C6 C7 C 0 1 Y N N 7.256 26.293 -0.810 0.781 -2.238 -0.686 C6 5XJ 13 5XJ F30 F2 F 0 1 N N N 6.781 25.994 0.400 -0.121 -2.979 -1.366 F30 5XJ 14 5XJ C1 C8 C 0 1 Y N N 6.419 26.565 -1.898 0.376 -1.084 -0.025 C1 5XJ 15 5XJ N8 N3 N 0 1 N N N 5.080 26.558 -1.788 -0.967 -0.689 -0.063 N8 5XJ 16 5XJ C9 C9 C 0 1 Y N N 4.309 25.536 -2.215 -1.310 0.553 -0.575 C9 5XJ 17 5XJ N14 N4 N 0 1 Y N N 4.875 24.584 -2.991 -0.360 1.406 -0.924 N14 5XJ 18 5XJ C13 C10 C 0 1 Y N N 4.208 23.532 -3.429 -0.643 2.595 -1.419 C13 5XJ 19 5XJ C12 C11 C 0 1 Y N N 2.870 23.389 -3.128 -1.952 3.004 -1.597 C12 5XJ 20 5XJ C11 C12 C 0 1 Y N N 2.229 24.340 -2.359 -2.985 2.150 -1.248 C11 5XJ 21 5XJ C10 C13 C 0 1 Y N N 2.941 25.434 -1.868 -2.663 0.896 -0.725 C10 5XJ 22 5XJ C15 C14 C 0 1 Y N N 2.275 26.433 -1.127 -3.729 -0.056 -0.342 C15 5XJ 23 5XJ N16 N5 N 0 1 Y N N 2.956 27.497 -0.684 -3.635 -1.349 -0.657 N16 5XJ 24 5XJ C17 C15 C 0 1 Y N N 2.367 28.477 -0.028 -4.581 -2.203 -0.319 C17 5XJ 25 5XJ N18 N6 N 0 1 Y N N 1.072 28.473 0.215 -5.660 -1.841 0.341 N18 5XJ 26 5XJ C19 C16 C 0 1 Y N N 0.312 27.460 -0.204 -5.843 -0.568 0.700 C19 5XJ 27 5XJ C20 C17 C 0 1 Y N N 0.891 26.415 -0.903 -4.855 0.376 0.364 C20 5XJ 28 5XJ N23 N7 N 0 1 Y N N -0.097 25.553 -1.184 -5.297 1.583 0.858 N23 5XJ 29 5XJ C22 C18 C 0 1 Y N N -1.243 26.032 -0.703 -6.487 1.357 1.461 C22 5XJ 30 5XJ N21 N8 N 0 1 Y N N -0.994 27.200 -0.102 -6.809 0.097 1.360 N21 5XJ 31 5XJ H1 H1 H 0 1 N N N 10.876 31.055 -2.594 4.044 2.768 -0.718 H1 5XJ 32 5XJ H2 H2 H 0 1 N N N 11.701 29.471 -2.789 5.659 2.782 0.030 H2 5XJ 33 5XJ H3 H3 H 0 1 N N N 11.548 30.583 -4.192 5.498 2.642 -1.737 H3 5XJ 34 5XJ H4 H4 H 0 1 N N N 8.771 31.447 -3.559 5.867 -0.164 -2.246 H4 5XJ 35 5XJ H5 H5 H 0 1 N N N 9.414 30.990 -5.173 4.350 -0.840 -1.607 H5 5XJ 36 5XJ H6 H6 H 0 1 N N N 7.950 30.175 -4.526 4.315 0.625 -2.616 H6 5XJ 37 5XJ H7 H7 H 0 1 N N N 8.085 27.507 -5.011 3.322 0.484 2.239 H7 5XJ 38 5XJ H8 H8 H 0 1 N N N 10.248 26.687 -2.289 4.070 -2.176 0.067 H8 5XJ 39 5XJ H9 H9 H 0 1 N N N 9.266 26.110 -0.104 2.422 -3.520 -1.170 H9 5XJ 40 5XJ H10 H10 H 0 1 N N N 4.633 27.349 -1.369 -1.658 -1.284 0.269 H10 5XJ 41 5XJ H11 H11 H 0 1 N N N 4.711 22.783 -4.023 0.162 3.262 -1.691 H11 5XJ 42 5XJ H12 H12 H 0 1 N N N 2.323 22.533 -3.494 -2.166 3.981 -2.004 H12 5XJ 43 5XJ H13 H13 H 0 1 N N N 1.177 24.237 -2.138 -4.016 2.448 -1.377 H13 5XJ 44 5XJ H14 H14 H 0 1 N N N 2.963 29.307 0.320 -4.465 -3.241 -0.594 H14 5XJ 45 5XJ H15 H15 H 0 1 N N N 0.010 24.689 -1.676 -4.841 2.436 0.787 H15 5XJ 46 5XJ H16 H16 H 0 1 N N N -2.210 25.557 -0.785 -7.087 2.112 1.946 H16 5XJ 47 # 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 5XJ O27 S24 DOUB N N 1 5XJ S24 N7 SING N N 2 5XJ S24 O25 DOUB N N 3 5XJ S24 N26 SING N N 4 5XJ N7 C3 SING N N 5 5XJ C29 N26 SING N N 6 5XJ F31 C2 SING N N 7 5XJ N26 C28 SING N N 8 5XJ C13 C12 DOUB Y N 9 5XJ C13 N14 SING Y N 10 5XJ C3 C2 DOUB Y N 11 5XJ C3 C4 SING Y N 12 5XJ C12 C11 SING Y N 13 5XJ C2 C1 SING Y N 14 5XJ N14 C9 DOUB Y N 15 5XJ C11 C10 DOUB Y N 16 5XJ C9 C10 SING Y N 17 5XJ C9 N8 SING N N 18 5XJ C4 C5 DOUB Y N 19 5XJ C1 N8 SING N N 20 5XJ C1 C6 DOUB Y N 21 5XJ C10 C15 SING N N 22 5XJ N23 C20 SING Y N 23 5XJ N23 C22 SING Y N 24 5XJ C15 C20 DOUB Y N 25 5XJ C15 N16 SING Y N 26 5XJ C5 C6 SING Y N 27 5XJ C20 C19 SING Y N 28 5XJ C6 F30 SING N N 29 5XJ C22 N21 DOUB Y N 30 5XJ N16 C17 DOUB Y N 31 5XJ C19 N21 SING Y N 32 5XJ C19 N18 DOUB Y N 33 5XJ C17 N18 SING Y N 34 5XJ C28 H1 SING N N 35 5XJ C28 H2 SING N N 36 5XJ C28 H3 SING N N 37 5XJ C29 H4 SING N N 38 5XJ C29 H5 SING N N 39 5XJ C29 H6 SING N N 40 5XJ N7 H7 SING N N 41 5XJ C4 H8 SING N N 42 5XJ C5 H9 SING N N 43 5XJ N8 H10 SING N N 44 5XJ C13 H11 SING N N 45 5XJ C12 H12 SING N N 46 5XJ C11 H13 SING N N 47 5XJ C17 H14 SING N N 48 5XJ N23 H15 SING N N 49 5XJ C22 H16 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 5XJ InChI InChI 1.03 "InChI=1S/C18H16F2N8O2S/c1-28(2)31(29,30)27-12-6-5-11(19)15(13(12)20)26-17-10(4-3-7-21-17)14-16-18(24-8-22-14)25-9-23-16/h3-9,27H,1-2H3,(H,21,26)(H,22,23,24,25)" 5XJ InChIKey InChI 1.03 DFMZBEXLPWVTSV-UHFFFAOYSA-N 5XJ SMILES_CANONICAL CACTVS 3.385 "CN(C)[S](=O)(=O)Nc1ccc(F)c(Nc2ncccc2c3ncnc4nc[nH]c34)c1F" 5XJ SMILES CACTVS 3.385 "CN(C)[S](=O)(=O)Nc1ccc(F)c(Nc2ncccc2c3ncnc4nc[nH]c34)c1F" 5XJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "CN(C)S(=O)(=O)Nc1ccc(c(c1F)Nc2c(cccn2)c3c4c(nc[nH]4)ncn3)F" 5XJ SMILES "OpenEye OEToolkits" 2.0.4 "CN(C)S(=O)(=O)Nc1ccc(c(c1F)Nc2c(cccn2)c3c4c(nc[nH]4)ncn3)F" # 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 5XJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "6-[2-[[3-(dimethylsulfamoylamino)-2,6-bis(fluoranyl)phenyl]amino]pyridin-3-yl]-7~{H}-purine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 5XJ "Create component" 2015-12-21 RCSB 5XJ "Initial release" 2016-05-04 RCSB #