data_N5K # _chem_comp.id N5K _chem_comp.name "3-[(4-azanyl-6-methoxy-1,3,5-triazin-2-yl)amino]-4-[[(~{S})-[2,2-bis(fluoranyl)-1,3-benzodioxol-4-yl]-(3-chloranylpyridin-2-yl)methyl]amino]benzenesulfonamide" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H19 Cl F2 N8 O5 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-11-12 _chem_comp.pdbx_modified_date 2019-12-06 _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 592.962 _chem_comp.one_letter_code ? _chem_comp.three_letter_code N5K _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 6TEN _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBE # # 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 N5K C1 C1 C 0 1 Y N N 31.079 -10.548 10.639 0.433 0.440 -0.262 C1 N5K 1 N5K C2 C2 C 0 1 Y N N 30.860 -11.000 9.321 0.065 1.778 -0.240 C2 N5K 2 N5K C3 C3 C 0 1 Y N N 29.609 -11.506 8.960 1.015 2.759 -0.456 C3 N5K 3 N5K C12 C4 C 0 1 N N S 33.377 -9.751 10.149 -1.922 -0.185 0.205 C12 N5K 4 N5K C13 C5 C 0 1 Y N N 33.145 -8.512 9.257 -2.822 -1.327 -0.193 C13 N5K 5 N5K C14 C6 C 0 1 Y N N 33.392 -8.559 7.858 -4.136 -1.079 -0.553 C14 N5K 6 N5K C15 C7 C 0 1 Y N N 33.149 -7.496 7.001 -4.964 -2.135 -0.926 C15 N5K 7 N5K C16 C8 C 0 1 Y N N 32.724 -6.250 7.506 -4.468 -3.429 -0.933 C16 N5K 8 N5K C17 C9 C 0 1 Y N N 32.422 -6.184 8.886 -3.156 -3.669 -0.571 C17 N5K 9 N5K C18 C10 C 0 1 Y N N 32.603 -7.301 9.743 -2.334 -2.620 -0.203 C18 N5K 10 N5K C19 C11 C 0 1 Y N N 34.648 -9.468 10.955 -2.109 0.116 1.669 C19 N5K 11 N5K C20 C12 C 0 1 Y N N 35.929 -9.867 10.505 -2.830 1.232 2.051 C20 N5K 12 N5K C21 C13 C 0 1 Y N N 37.085 -9.548 11.229 -2.997 1.500 3.403 C21 N5K 13 N5K C22 C14 C 0 1 Y N N 36.953 -8.764 12.394 -2.430 0.631 4.322 C22 N5K 14 N5K C23 C15 C 0 1 Y N N 35.665 -8.376 12.812 -1.722 -0.466 3.865 C23 N5K 15 N5K C28 C16 C 0 1 N N N 34.005 -9.118 5.833 -6.000 -0.225 -1.439 C28 N5K 16 N5K C4 C17 C 0 1 Y N N 28.583 -11.591 9.917 2.332 2.412 -0.695 C4 N5K 17 N5K C5 C18 C 0 1 Y N N 28.791 -11.175 11.238 2.707 1.082 -0.720 C5 N5K 18 N5K C6 C19 C 0 1 Y N N 30.047 -10.632 11.601 1.762 0.091 -0.499 C6 N5K 19 N5K N7 N1 N 0 1 N N N 30.286 -10.102 12.832 2.141 -1.258 -0.518 N7 N5K 20 N5K S8 S1 S 0 1 N N N 27.010 -12.266 9.470 3.535 3.669 -0.970 S8 N5K 21 N5K O9 O1 O 0 1 N N N 27.249 -13.440 8.661 4.589 3.062 -1.705 O9 N5K 22 N5K O10 O2 O 0 1 N N N 26.166 -12.367 10.630 2.825 4.811 -1.430 O10 N5K 23 N5K N11 N2 N 0 1 N N N 26.423 -11.015 8.571 4.167 4.074 0.506 N11 N5K 24 N5K N24 N3 N 0 1 Y N N 34.565 -8.723 12.085 -1.589 -0.692 2.573 N24 N5K 25 N5K CL1 CL1 CL 0 0 N N N 36.085 -10.833 9.075 -3.517 2.287 0.855 CL25 N5K 26 N5K N26 N4 N 0 1 N N N 32.266 -10.049 11.042 -0.526 -0.555 -0.043 N26 N5K 27 N5K O27 O3 O 0 1 N N N 33.831 -9.664 7.156 -4.851 0.082 -0.627 O27 N5K 28 N5K O29 O4 O 0 1 N N N 33.512 -7.755 5.670 -6.197 -1.637 -1.233 O29 N5K 29 N5K F30 F1 F 0 1 N N N 35.289 -9.237 5.479 -7.117 0.495 -1.002 F30 N5K 30 N5K F31 F2 F 0 1 N N N 33.301 -9.921 5.017 -5.737 0.043 -2.786 F31 N5K 31 N5K C32 C20 C 0 1 Y N N 29.865 -10.601 14.008 3.448 -1.612 -0.244 C32 N5K 32 N5K N33 N5 N 0 1 Y N N 30.206 -9.982 15.158 4.317 -0.689 0.157 N33 N5K 33 N5K C34 C21 C 0 1 Y N N 29.785 -10.487 16.344 5.574 -1.031 0.420 C34 N5K 34 N5K N35 N6 N 0 1 Y N N 29.067 -11.641 16.367 5.961 -2.296 0.283 N35 N5K 35 N5K C36 C22 C 0 1 Y N N 28.720 -12.269 15.218 5.093 -3.217 -0.117 C36 N5K 36 N5K N37 N7 N 0 1 Y N N 29.162 -11.754 14.048 3.836 -2.877 -0.375 N37 N5K 37 N5K O38 O5 O 0 1 N N N 27.967 -13.454 15.225 5.488 -4.503 -0.258 O38 N5K 38 N5K C39 C23 C 0 1 N N N 27.247 -13.865 14.042 6.854 -4.799 0.042 C39 N5K 39 N5K N40 N8 N 0 1 N N N 30.100 -9.850 17.494 6.477 -0.074 0.836 N40 N5K 40 N5K H1 H1 H 0 1 N N N 31.657 -10.955 8.593 -0.962 2.052 -0.053 H1 N5K 41 N5K H2 H2 H 0 1 N N N 29.430 -11.832 7.946 0.727 3.800 -0.438 H2 N5K 42 N5K H3 H3 H 0 1 N N N 33.564 -10.616 9.496 -2.174 0.698 -0.383 H3 N5K 43 N5K H4 H4 H 0 1 N N N 32.633 -5.384 6.867 -5.108 -4.250 -1.222 H4 N5K 44 N5K H5 H5 H 0 1 N N N 32.044 -5.260 9.298 -2.771 -4.679 -0.576 H5 N5K 45 N5K H6 H6 H 0 1 N N N 32.322 -7.224 10.783 -1.308 -2.811 0.074 H6 N5K 46 N5K H7 H7 H 0 1 N N N 38.055 -9.894 10.903 -3.554 2.365 3.731 H7 N5K 47 N5K H8 H8 H 0 1 N N N 37.825 -8.466 12.957 -2.539 0.808 5.381 H8 N5K 48 N5K H9 H9 H 0 1 N N N 35.548 -7.798 13.717 -1.278 -1.147 4.575 H9 N5K 49 N5K H10 H10 H 0 1 N N N 28.003 -11.267 11.971 3.736 0.814 -0.908 H10 N5K 50 N5K H11 H11 H 0 1 N N N 30.826 -9.261 12.865 1.486 -1.943 -0.723 H11 N5K 51 N5K H12 H12 H 0 1 N N N 26.270 -10.223 9.161 5.082 4.387 0.573 H12 N5K 52 N5K H13 H13 H 0 1 N N N 27.084 -10.777 7.859 3.621 3.999 1.304 H13 N5K 53 N5K H14 H14 H 0 1 N N N 32.623 -10.705 11.707 -0.267 -1.490 -0.055 H14 N5K 54 N5K H15 H15 H 0 1 N N N 26.721 -14.810 14.242 7.503 -4.220 -0.614 H15 N5K 55 N5K H16 H16 H 0 1 N N N 26.516 -13.090 13.770 7.062 -4.540 1.080 H16 N5K 56 N5K H17 H17 H 0 1 N N N 27.956 -14.008 13.213 7.037 -5.862 -0.111 H17 N5K 57 N5K H18 H18 H 0 1 N N N 30.640 -9.035 17.287 6.194 0.849 0.936 H18 N5K 58 N5K H19 H19 H 0 1 N N N 29.261 -9.582 17.967 7.394 -0.324 1.028 H19 N5K 59 # # 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 N5K F31 C28 SING N N 1 N5K F30 C28 SING N N 2 N5K O29 C28 SING N N 3 N5K O29 C15 SING N N 4 N5K C28 O27 SING N N 5 N5K C15 C16 DOUB Y N 6 N5K C15 C14 SING Y N 7 N5K O27 C14 SING N N 8 N5K C16 C17 SING Y N 9 N5K C14 C13 DOUB Y N 10 N5K N11 S8 SING N N 11 N5K O9 S8 DOUB N N 12 N5K C17 C18 DOUB Y N 13 N5K C3 C2 DOUB Y N 14 N5K C3 C4 SING Y N 15 N5K CL1 C20 SING N N 16 N5K C13 C18 SING Y N 17 N5K C13 C12 SING N N 18 N5K C2 C1 SING Y N 19 N5K S8 C4 SING N N 20 N5K S8 O10 DOUB N N 21 N5K C4 C5 DOUB Y N 22 N5K C12 C19 SING N N 23 N5K C12 N26 SING N N 24 N5K C20 C19 DOUB Y N 25 N5K C20 C21 SING Y N 26 N5K C1 N26 SING N N 27 N5K C1 C6 DOUB Y N 28 N5K C19 N24 SING Y N 29 N5K C21 C22 DOUB Y N 30 N5K C5 C6 SING Y N 31 N5K C6 N7 SING N N 32 N5K N24 C23 DOUB Y N 33 N5K C22 C23 SING Y N 34 N5K N7 C32 SING N N 35 N5K C32 N37 DOUB Y N 36 N5K C32 N33 SING Y N 37 N5K C39 O38 SING N N 38 N5K N37 C36 SING Y N 39 N5K N33 C34 DOUB Y N 40 N5K C36 O38 SING N N 41 N5K C36 N35 DOUB Y N 42 N5K C34 N35 SING Y N 43 N5K C34 N40 SING N N 44 N5K C2 H1 SING N N 45 N5K C3 H2 SING N N 46 N5K C12 H3 SING N N 47 N5K C16 H4 SING N N 48 N5K C17 H5 SING N N 49 N5K C18 H6 SING N N 50 N5K C21 H7 SING N N 51 N5K C22 H8 SING N N 52 N5K C23 H9 SING N N 53 N5K C5 H10 SING N N 54 N5K N7 H11 SING N N 55 N5K N11 H12 SING N N 56 N5K N11 H13 SING N N 57 N5K N26 H14 SING N N 58 N5K C39 H15 SING N N 59 N5K C39 H16 SING N N 60 N5K C39 H17 SING N N 61 N5K N40 H18 SING N N 62 N5K N40 H19 SING N N 63 # # 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 N5K InChI InChI 1.03 "InChI=1S/C23H19ClF2N8O5S/c1-37-22-33-20(27)32-21(34-22)31-15-10-11(40(28,35)36)7-8-14(15)30-17(18-13(24)5-3-9-29-18)12-4-2-6-16-19(12)39-23(25,26)38-16/h2-10,17,30H,1H3,(H2,28,35,36)(H3,27,31,32,33,34)/t17-/m0/s1" N5K InChIKey InChI 1.03 BAQOPDGRUNKWLM-KRWDZBQOSA-N N5K SMILES_CANONICAL CACTVS 3.385 "COc1nc(N)nc(Nc2cc(ccc2N[C@@H](c3cccc4OC(F)(F)Oc34)c5ncccc5Cl)[S](N)(=O)=O)n1" N5K SMILES CACTVS 3.385 "COc1nc(N)nc(Nc2cc(ccc2N[CH](c3cccc4OC(F)(F)Oc34)c5ncccc5Cl)[S](N)(=O)=O)n1" N5K SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COc1nc(nc(n1)Nc2cc(ccc2N[C@@H](c3cccc4c3OC(O4)(F)F)c5c(cccn5)Cl)S(=O)(=O)N)N" N5K SMILES "OpenEye OEToolkits" 2.0.7 "COc1nc(nc(n1)Nc2cc(ccc2NC(c3cccc4c3OC(O4)(F)F)c5c(cccn5)Cl)S(=O)(=O)N)N" # _pdbx_chem_comp_identifier.comp_id N5K _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "3-[(4-azanyl-6-methoxy-1,3,5-triazin-2-yl)amino]-4-[[(~{S})-[2,2-bis(fluoranyl)-1,3-benzodioxol-4-yl]-(3-chloranylpyridin-2-yl)methyl]amino]benzenesulfonamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site N5K "Create component" 2019-11-12 PDBE N5K "Initial release" 2019-12-11 RCSB ##