data_6UX # _chem_comp.id 6UX _chem_comp.name "1-[4-[methyl-[2-[(3-sulfamoylphenyl)amino]pyrimidin-4-yl]amino]phenyl]-3-[4-(trifluoromethyloxy)phenyl]urea" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C25 H22 F3 N7 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-06-29 _chem_comp.pdbx_modified_date 2016-11-11 _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 573.547 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6UX _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 5KNJ _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 6UX F1 F1 F 0 1 N N N -20.628 -1.421 -5.024 -9.491 -2.539 -0.224 F1 6UX 1 6UX C1 C1 C 0 1 N N N -19.483 -1.679 -5.709 -8.524 -3.291 0.452 C1 6UX 2 6UX F2 F2 F 0 1 N N N -19.781 -2.280 -6.910 -8.435 -2.852 1.778 F2 6UX 3 6UX F3 F3 F 0 1 N N N -18.911 -0.473 -5.948 -8.885 -4.642 0.431 F3 6UX 4 6UX OH O1 O 0 1 N N N -18.570 -2.391 -4.877 -7.258 -3.125 -0.190 OH 6UX 5 6UX CZ C2 C 0 1 Y N N -18.464 -3.742 -5.144 -6.760 -1.862 -0.256 CZ 6UX 6 6UX CE1 C3 C 0 1 Y N N -19.018 -4.606 -4.224 -5.535 -1.631 -0.866 CE1 6UX 7 6UX CD1 C4 C 0 1 Y N N -18.858 -5.954 -4.422 -5.028 -0.348 -0.932 CD1 6UX 8 6UX CG C5 C 0 1 Y N N -18.154 -6.437 -5.520 -5.744 0.711 -0.389 CG 6UX 9 6UX CD2 C6 C 0 1 Y N N -17.606 -5.563 -6.441 -6.970 0.478 0.221 CD2 6UX 10 6UX CE2 C7 C 0 1 Y N N -17.742 -4.202 -6.235 -7.478 -0.804 0.282 CE2 6UX 11 6UX N1 N1 N 0 1 N N N -18.009 -7.816 -5.705 -5.230 2.012 -0.456 N1 6UX 12 6UX C8 C8 C 0 1 N N N -19.048 -8.650 -5.301 -3.902 2.219 -0.352 C8 6UX 13 6UX O O2 O 0 1 N N N -20.096 -8.235 -4.806 -3.143 1.271 -0.288 O 6UX 14 6UX N N2 N 0 1 N N N -18.905 -10.005 -5.566 -3.416 3.475 -0.320 N 6UX 15 6UX CA C9 C 0 1 Y N N -19.977 -10.930 -5.088 -2.031 3.691 -0.313 CA 6UX 16 6UX C10 C10 C 0 1 Y N N -21.323 -10.785 -5.310 -1.495 4.785 -0.979 C10 6UX 17 6UX C11 C11 C 0 1 Y N N -22.190 -11.722 -4.800 -0.131 4.997 -0.972 C11 6UX 18 6UX C12 C12 C 0 1 Y N N -21.701 -12.795 -4.082 0.705 4.117 -0.298 C12 6UX 19 6UX C13 C13 C 0 1 Y N N -20.351 -12.906 -3.854 0.169 3.023 0.368 C13 6UX 20 6UX C14 C14 C 0 1 Y N N -19.496 -11.969 -4.359 -1.196 2.813 0.366 C14 6UX 21 6UX N3 N3 N 0 1 N N N -22.488 -13.799 -3.484 2.088 4.332 -0.291 N3 6UX 22 6UX C15 C15 C 0 1 N N N -23.488 -14.364 -4.405 2.645 5.536 -0.914 C15 6UX 23 6UX C16 C16 C 0 1 Y N N -22.951 -13.639 -2.155 2.931 3.407 0.305 C16 6UX 24 6UX N4 N4 N 0 1 Y N N -24.095 -14.244 -1.803 3.509 2.455 -0.421 N4 6UX 25 6UX C17 C17 C 0 1 Y N N -24.591 -14.134 -0.577 4.314 1.570 0.146 C17 6UX 26 6UX N5 N5 N 0 1 Y N N -23.978 -13.394 0.359 4.574 1.598 1.444 N5 6UX 27 6UX C18 C18 C 0 1 Y N N -22.834 -12.778 0.008 4.032 2.519 2.228 C18 6UX 28 6UX C19 C19 C 0 1 Y N N -22.254 -12.865 -1.232 3.190 3.464 1.676 C19 6UX 29 6UX N6 N6 N 0 1 N N N -25.795 -14.790 -0.256 4.900 0.590 -0.639 N6 6UX 30 6UX C20 C20 C 0 1 Y N N -26.521 -15.768 -0.965 5.764 -0.345 -0.061 C20 6UX 31 6UX C21 C21 C 0 1 Y N N -26.451 -15.944 -2.326 5.783 -1.654 -0.524 C21 6UX 32 6UX C22 C22 C 0 1 Y N N -27.204 -16.931 -2.930 6.638 -2.575 0.049 C22 6UX 33 6UX C23 C23 C 0 1 Y N N -28.038 -17.773 -2.217 7.475 -2.195 1.082 C23 6UX 34 6UX C24 C24 C 0 1 Y N N -28.113 -17.602 -0.853 7.458 -0.891 1.546 C24 6UX 35 6UX C25 C25 C 0 1 Y N N -27.369 -16.599 -0.254 6.610 0.036 0.973 C25 6UX 36 6UX S1 S1 S 0 1 N N N -27.064 -17.141 -4.722 6.663 -4.236 -0.537 S1 6UX 37 6UX O3 O3 O 0 1 N N N -26.496 -15.926 -5.294 7.166 -5.030 0.529 O3 6UX 38 6UX O4 O4 O 0 1 N N N -28.205 -17.885 -5.235 5.400 -4.465 -1.147 O4 6UX 39 6UX N7 N7 N 0 1 N N N -28.168 -15.800 -4.746 7.789 -4.312 -1.749 N7 6UX 40 6UX H1 H1 H 0 1 N N N -19.563 -4.232 -3.370 -4.978 -2.454 -1.288 H1 6UX 41 6UX H2 H2 H 0 1 N N N -19.285 -6.650 -3.715 -4.075 -0.168 -1.407 H2 6UX 42 6UX H3 H3 H 0 1 N N N -17.080 -5.937 -7.307 -7.527 1.301 0.644 H3 6UX 43 6UX H4 H4 H 0 1 N N N -17.288 -3.501 -6.920 -8.433 -0.984 0.754 H4 6UX 44 6UX H5 H5 H 0 1 N N N -17.180 -8.193 -6.117 -5.830 2.765 -0.577 H5 6UX 45 6UX H6 H6 H 0 1 N N N -18.109 -10.352 -6.062 -4.024 4.230 -0.301 H6 6UX 46 6UX H7 H7 H 0 1 N N N -21.697 -9.946 -5.878 -2.146 5.469 -1.504 H7 6UX 47 6UX H8 H8 H 0 1 N N N -23.253 -11.619 -4.961 0.285 5.848 -1.491 H8 6UX 48 6UX H9 H9 H 0 1 N N N -19.966 -13.733 -3.276 0.820 2.338 0.892 H9 6UX 49 6UX H10 H10 H 0 1 N N N -18.435 -12.055 -4.178 -1.613 1.965 0.888 H10 6UX 50 6UX H11 H11 H 0 1 N N N -24.070 -15.139 -3.885 2.701 6.335 -0.175 H11 6UX 51 6UX H12 H12 H 0 1 N N N -24.164 -13.566 -4.747 3.645 5.320 -1.292 H12 6UX 52 6UX H13 H13 H 0 1 N N N -22.978 -14.809 -5.272 2.005 5.848 -1.739 H13 6UX 53 6UX H14 H14 H 0 1 N N N -22.339 -12.174 0.754 4.249 2.533 3.285 H14 6UX 54 6UX H15 H15 H 0 1 N N N -21.325 -12.370 -1.474 2.738 4.228 2.292 H15 6UX 55 6UX H16 H16 H 0 1 N N N -26.201 -14.518 0.617 4.711 0.553 -1.590 H16 6UX 56 6UX H17 H17 H 0 1 N N N -25.809 -15.312 -2.921 5.129 -1.952 -1.330 H17 6UX 57 6UX H18 H18 H 0 1 N N N -28.612 -18.540 -2.715 8.142 -2.917 1.529 H18 6UX 58 6UX H19 H19 H 0 1 N N N -28.745 -18.243 -0.256 8.112 -0.598 2.353 H19 6UX 59 6UX H20 H20 H 0 1 N N N -27.454 -16.459 0.814 6.601 1.054 1.332 H20 6UX 60 6UX H21 H21 H 0 1 N N N -28.382 -15.561 -5.693 8.273 -5.137 -1.910 H21 6UX 61 6UX H22 H22 H 0 1 N N N -29.009 -16.052 -4.268 7.964 -3.532 -2.297 H22 6UX 62 # 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 6UX F1 C1 SING N N 1 6UX C1 F2 SING N N 2 6UX C1 F3 SING N N 3 6UX C1 OH SING N N 4 6UX OH CZ SING N N 5 6UX CZ CE1 DOUB Y N 6 6UX CZ CE2 SING Y N 7 6UX CE1 CD1 SING Y N 8 6UX CD1 CG DOUB Y N 9 6UX CG CD2 SING Y N 10 6UX CG N1 SING N N 11 6UX CD2 CE2 DOUB Y N 12 6UX N1 C8 SING N N 13 6UX C8 O DOUB N N 14 6UX C8 N SING N N 15 6UX N CA SING N N 16 6UX CA C10 DOUB Y N 17 6UX CA C14 SING Y N 18 6UX C10 C11 SING Y N 19 6UX C11 C12 DOUB Y N 20 6UX C12 C13 SING Y N 21 6UX C12 N3 SING N N 22 6UX C13 C14 DOUB Y N 23 6UX N3 C15 SING N N 24 6UX N3 C16 SING N N 25 6UX C16 N4 DOUB Y N 26 6UX C16 C19 SING Y N 27 6UX N4 C17 SING Y N 28 6UX C17 N5 DOUB Y N 29 6UX C17 N6 SING N N 30 6UX N5 C18 SING Y N 31 6UX C18 C19 DOUB Y N 32 6UX N6 C20 SING N N 33 6UX C20 C21 DOUB Y N 34 6UX C20 C25 SING Y N 35 6UX C21 C22 SING Y N 36 6UX C22 C23 DOUB Y N 37 6UX C22 S1 SING N N 38 6UX C23 C24 SING Y N 39 6UX C24 C25 DOUB Y N 40 6UX S1 O3 DOUB N N 41 6UX S1 O4 DOUB N N 42 6UX S1 N7 SING N N 43 6UX CE1 H1 SING N N 44 6UX CD1 H2 SING N N 45 6UX CD2 H3 SING N N 46 6UX CE2 H4 SING N N 47 6UX N1 H5 SING N N 48 6UX N H6 SING N N 49 6UX C10 H7 SING N N 50 6UX C11 H8 SING N N 51 6UX C13 H9 SING N N 52 6UX C14 H10 SING N N 53 6UX C15 H11 SING N N 54 6UX C15 H12 SING N N 55 6UX C15 H13 SING N N 56 6UX C18 H14 SING N N 57 6UX C19 H15 SING N N 58 6UX N6 H16 SING N N 59 6UX C21 H17 SING N N 60 6UX C23 H18 SING N N 61 6UX C24 H19 SING N N 62 6UX C25 H20 SING N N 63 6UX N7 H21 SING N N 64 6UX N7 H22 SING N N 65 # 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 6UX InChI InChI 1.03 "InChI=1S/C25H22F3N7O4S/c1-35(22-13-14-30-23(34-22)31-18-3-2-4-21(15-18)40(29,37)38)19-9-5-16(6-10-19)32-24(36)33-17-7-11-20(12-8-17)39-25(26,27)28/h2-15H,1H3,(H2,29,37,38)(H,30,31,34)(H2,32,33,36)" 6UX InChIKey InChI 1.03 SNRUTMWCDZHKKM-UHFFFAOYSA-N 6UX SMILES_CANONICAL CACTVS 3.385 "CN(c1ccc(NC(=O)Nc2ccc(OC(F)(F)F)cc2)cc1)c3ccnc(Nc4cccc(c4)[S](N)(=O)=O)n3" 6UX SMILES CACTVS 3.385 "CN(c1ccc(NC(=O)Nc2ccc(OC(F)(F)F)cc2)cc1)c3ccnc(Nc4cccc(c4)[S](N)(=O)=O)n3" 6UX SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "CN(c1ccc(cc1)NC(=O)Nc2ccc(cc2)OC(F)(F)F)c3ccnc(n3)Nc4cccc(c4)S(=O)(=O)N" 6UX SMILES "OpenEye OEToolkits" 2.0.5 "CN(c1ccc(cc1)NC(=O)Nc2ccc(cc2)OC(F)(F)F)c3ccnc(n3)Nc4cccc(c4)S(=O)(=O)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 6UX "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 "1-[4-[methyl-[2-[(3-sulfamoylphenyl)amino]pyrimidin-4-yl]amino]phenyl]-3-[4-(trifluoromethyloxy)phenyl]urea" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 6UX "Create component" 2016-06-29 RCSB 6UX "Initial release" 2016-11-16 RCSB #