data_4J7 # _chem_comp.id 4J7 _chem_comp.name "2-({2-fluoro-4-[(2-fluoro-3-nitrobenzyl)sulfonyl]phenyl}sulfanyl)-5-methoxy-N-(3-methyl-1H-pyrazol-5-yl)-6-(morpholin-4-yl)pyrimidin-4-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C26 H25 F2 N7 O6 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-03-20 _chem_comp.pdbx_modified_date 2015-06-12 _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 633.647 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4J7 _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 4YUR _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 4J7 C12 C1 C 0 1 Y N N -20.103 27.394 48.192 -0.981 0.165 -0.481 C12 4J7 1 4J7 C13 C2 C 0 1 Y N N -21.230 26.670 47.864 0.312 -0.280 -0.673 C13 4J7 2 4J7 O16 O1 O 0 1 N N N -17.614 28.864 48.558 -3.399 1.393 0.520 O16 4J7 3 4J7 C11 C3 C 0 1 Y N N -20.158 28.471 49.067 -1.877 -0.599 0.244 C11 4J7 4 4J7 C22 C4 C 0 1 Y N N -19.781 31.147 54.270 -8.403 0.986 -0.883 C22 4J7 5 4J7 C21 C5 C 0 1 Y N N -18.408 31.019 54.013 -8.127 -0.251 -0.333 C21 4J7 6 4J7 C23 C6 C 0 1 Y N N -20.678 30.448 53.450 -7.392 1.722 -1.473 C23 4J7 7 4J7 C24 C7 C 0 1 Y N N -20.212 29.638 52.401 -6.103 1.223 -1.509 C24 4J7 8 4J7 C37 C8 C 0 1 N N N -26.341 27.497 42.364 5.958 3.183 1.320 C37 4J7 9 4J7 O36 O2 O 0 1 N N N -25.133 26.757 42.515 5.505 2.807 0.017 O36 4J7 10 4J7 C5 C9 C 0 1 Y N N -24.806 26.656 43.857 4.769 1.665 -0.076 C5 4J7 11 4J7 C4 C10 C 0 1 Y N N -23.782 27.401 44.398 5.390 0.423 -0.196 C4 4J7 12 4J7 N29 N1 N 0 1 N N N -23.101 28.259 43.495 6.777 0.328 -0.222 N29 4J7 13 4J7 C30 C11 C 0 1 Y N N -22.025 29.126 43.894 7.389 -0.924 -0.238 C30 4J7 14 4J7 N31 N2 N 0 1 Y N N -21.274 29.665 42.971 8.721 -1.168 -0.134 N31 4J7 15 4J7 N32 N3 N 0 1 Y N N -20.377 30.414 43.643 8.908 -2.554 -0.194 N32 4J7 16 4J7 C33 C12 C 0 1 Y N N -20.624 30.313 45.012 7.739 -3.124 -0.330 C33 4J7 17 4J7 C35 C13 C 0 1 N N N -19.746 31.066 45.967 7.488 -4.606 -0.435 C35 4J7 18 4J7 C34 C14 C 0 1 Y N N -21.686 29.482 45.215 6.761 -2.126 -0.356 C34 4J7 19 4J7 N3 N4 N 0 1 Y N N -23.467 27.305 45.686 4.637 -0.672 -0.283 N3 4J7 20 4J7 C2 C15 C 0 1 Y N N -24.195 26.445 46.399 3.315 -0.590 -0.259 C2 4J7 21 4J7 S7 S1 S 0 1 N N N -23.918 26.205 48.105 2.363 -2.067 -0.379 S7 4J7 22 4J7 C8 C16 C 0 1 Y N N -22.423 27.070 48.444 0.714 -1.497 -0.137 C8 4J7 23 4J7 C9 C17 C 0 1 Y N N -22.454 28.141 49.331 -0.190 -2.263 0.593 C9 4J7 24 4J7 F14 F1 F 0 1 N N N -23.639 28.468 49.857 0.196 -3.447 1.117 F14 4J7 25 4J7 C10 C18 C 0 1 Y N N -21.336 28.866 49.671 -1.484 -1.814 0.776 C10 4J7 26 4J7 S15 S2 S 0 1 N N N -18.670 29.312 49.443 -3.524 -0.022 0.493 S15 4J7 27 4J7 O17 O3 O 0 1 N N N -18.893 30.748 49.488 -3.978 -0.740 1.632 O17 4J7 28 4J7 C18 C19 C 0 1 N N N -18.301 28.656 51.049 -4.418 -0.554 -0.993 C18 4J7 29 4J7 C19 C20 C 0 1 Y N N -18.838 29.521 52.152 -5.824 -0.011 -0.955 C19 4J7 30 4J7 N26 N5 N 1 1 N N N -17.411 31.722 54.850 -9.210 -1.041 0.294 N26 4J7 31 4J7 O27 O4 O -1 1 N N N -17.569 32.917 55.210 -10.345 -0.601 0.324 O27 4J7 32 4J7 O28 O5 O 0 1 N N N -16.373 31.123 55.227 -8.967 -2.132 0.779 O28 4J7 33 4J7 C20 C21 C 0 1 Y N N -17.949 30.215 52.968 -6.836 -0.751 -0.368 C20 4J7 34 4J7 F25 F2 F 0 1 N N N -16.630 30.101 52.738 -6.565 -1.961 0.169 F25 4J7 35 4J7 N1 N6 N 0 1 Y N N -25.188 25.695 45.942 2.690 0.572 -0.146 N1 4J7 36 4J7 C6 C22 C 0 1 Y N N -25.494 25.801 44.676 3.375 1.709 -0.048 C6 4J7 37 4J7 N38 N7 N 0 1 N N N -26.531 25.030 44.200 2.712 2.923 0.076 N38 4J7 38 4J7 C43 C23 C 0 1 N N N -27.238 24.258 45.232 1.943 2.978 1.328 C43 4J7 39 4J7 C42 C24 C 0 1 N N N -28.511 23.707 44.610 1.278 4.352 1.452 C42 4J7 40 4J7 O41 O6 O 0 1 N N N -28.164 22.973 43.444 0.458 4.584 0.303 O41 4J7 41 4J7 C40 C25 C 0 1 N N N -27.645 23.818 42.418 1.175 4.538 -0.934 C40 4J7 42 4J7 C39 C26 C 0 1 N N N -26.311 24.378 42.893 1.839 3.166 -1.082 C39 4J7 43 4J7 H1 H1 H 0 1 N N N -19.154 27.116 47.758 -1.292 1.113 -0.895 H1 4J7 44 4J7 H2 H2 H 0 1 N N N -21.185 25.830 47.186 1.011 0.317 -1.240 H2 4J7 45 4J7 H3 H3 H 0 1 N N N -20.138 31.768 55.078 -9.410 1.377 -0.856 H3 4J7 46 4J7 H4 H4 H 0 1 N N N -21.740 30.533 53.627 -7.610 2.687 -1.907 H4 4J7 47 4J7 H5 H5 H 0 1 N N N -20.917 29.102 51.783 -5.315 1.798 -1.971 H5 4J7 48 4J7 H6 H6 H 0 1 N N N -26.594 27.573 41.296 6.455 4.152 1.266 H6 4J7 49 4J7 H7 H7 H 0 1 N N N -27.154 26.984 42.898 5.106 3.248 1.996 H7 4J7 50 4J7 H8 H8 H 0 1 N N N -26.208 28.506 42.782 6.660 2.435 1.690 H8 4J7 51 4J7 H9 H9 H 0 1 N N N -23.383 28.261 42.536 7.318 1.133 -0.230 H9 4J7 52 4J7 H10 H10 H 0 1 N N N -21.348 29.547 41.981 9.418 -0.500 -0.035 H10 4J7 53 4J7 H11 H11 H 0 1 N N N -18.985 31.625 45.403 7.249 -5.005 0.550 H11 4J7 54 4J7 H12 H12 H 0 1 N N N -20.358 31.769 46.552 6.652 -4.786 -1.112 H12 4J7 55 4J7 H13 H13 H 0 1 N N N -19.251 30.357 46.647 8.380 -5.100 -0.820 H13 4J7 56 4J7 H14 H14 H 0 1 N N N -22.146 29.177 46.143 5.696 -2.281 -0.454 H14 4J7 57 4J7 H15 H15 H 0 1 N N N -21.376 29.692 50.366 -2.187 -2.407 1.342 H15 4J7 58 4J7 H16 H16 H 0 1 N N N -18.749 27.655 51.134 -3.908 -0.177 -1.879 H16 4J7 59 4J7 H17 H17 H 0 1 N N N -17.209 28.580 51.158 -4.450 -1.643 -1.028 H17 4J7 60 4J7 H18 H18 H 0 1 N N N -26.603 23.430 45.581 1.178 2.203 1.320 H18 4J7 61 4J7 H19 H19 H 0 1 N N N -27.489 24.911 46.081 2.613 2.820 2.173 H19 4J7 62 4J7 H20 H20 H 0 1 N N N -29.181 24.537 44.340 0.661 4.378 2.350 H20 4J7 63 4J7 H21 H21 H 0 1 N N N -29.018 23.045 45.328 2.045 5.123 1.514 H21 4J7 64 4J7 H22 H22 H 0 1 N N N -28.347 24.642 42.224 0.483 4.698 -1.762 H22 4J7 65 4J7 H23 H23 H 0 1 N N N -27.498 23.237 41.496 1.939 5.315 -0.942 H23 4J7 66 4J7 H24 H24 H 0 1 N N N -25.581 23.563 43.000 2.433 3.146 -1.996 H24 4J7 67 4J7 H25 H25 H 0 1 N N N -25.935 25.114 42.167 1.072 2.393 -1.129 H25 4J7 68 # 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 4J7 C37 O36 SING N N 1 4J7 C40 C39 SING N N 2 4J7 C40 O41 SING N N 3 4J7 O36 C5 SING N N 4 4J7 C39 N38 SING N N 5 4J7 N31 N32 SING Y N 6 4J7 N31 C30 SING Y N 7 4J7 O41 C42 SING N N 8 4J7 N29 C30 SING N N 9 4J7 N29 C4 SING N N 10 4J7 N32 C33 DOUB Y N 11 4J7 C5 C4 DOUB Y N 12 4J7 C5 C6 SING Y N 13 4J7 C30 C34 DOUB Y N 14 4J7 N38 C6 SING N N 15 4J7 N38 C43 SING N N 16 4J7 C4 N3 SING Y N 17 4J7 C42 C43 SING N N 18 4J7 C6 N1 DOUB Y N 19 4J7 C33 C34 SING Y N 20 4J7 C33 C35 SING N N 21 4J7 N3 C2 DOUB Y N 22 4J7 N1 C2 SING Y N 23 4J7 C2 S7 SING N N 24 4J7 C13 C12 DOUB Y N 25 4J7 C13 C8 SING Y N 26 4J7 S7 C8 SING N N 27 4J7 C12 C11 SING Y N 28 4J7 C8 C9 DOUB Y N 29 4J7 O16 S15 DOUB N N 30 4J7 C11 S15 SING N N 31 4J7 C11 C10 DOUB Y N 32 4J7 C9 C10 SING Y N 33 4J7 C9 F14 SING N N 34 4J7 S15 O17 DOUB N N 35 4J7 S15 C18 SING N N 36 4J7 C18 C19 SING N N 37 4J7 C19 C24 DOUB Y N 38 4J7 C19 C20 SING Y N 39 4J7 C24 C23 SING Y N 40 4J7 F25 C20 SING N N 41 4J7 C20 C21 DOUB Y N 42 4J7 C23 C22 DOUB Y N 43 4J7 C21 C22 SING Y N 44 4J7 C21 N26 SING N N 45 4J7 N26 O27 SING N N 46 4J7 N26 O28 DOUB N N 47 4J7 C12 H1 SING N N 48 4J7 C13 H2 SING N N 49 4J7 C22 H3 SING N N 50 4J7 C23 H4 SING N N 51 4J7 C24 H5 SING N N 52 4J7 C37 H6 SING N N 53 4J7 C37 H7 SING N N 54 4J7 C37 H8 SING N N 55 4J7 N29 H9 SING N N 56 4J7 N31 H10 SING N N 57 4J7 C35 H11 SING N N 58 4J7 C35 H12 SING N N 59 4J7 C35 H13 SING N N 60 4J7 C34 H14 SING N N 61 4J7 C10 H15 SING N N 62 4J7 C18 H16 SING N N 63 4J7 C18 H17 SING N N 64 4J7 C43 H18 SING N N 65 4J7 C43 H19 SING N N 66 4J7 C42 H20 SING N N 67 4J7 C42 H21 SING N N 68 4J7 C40 H22 SING N N 69 4J7 C40 H23 SING N N 70 4J7 C39 H24 SING N N 71 4J7 C39 H25 SING N N 72 # 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 4J7 SMILES ACDLabs 12.01 "c2c(S(=O)(=O)Cc1cccc([N+]([O-])=O)c1F)cc(c(c2)Sc3nc(c(OC)c(n3)N4CCOCC4)Nc5cc(nn5)C)F" 4J7 InChI InChI 1.03 "InChI=1S/C26H25F2N7O6S2/c1-15-12-21(33-32-15)29-24-23(40-2)25(34-8-10-41-11-9-34)31-26(30-24)42-20-7-6-17(13-18(20)27)43(38,39)14-16-4-3-5-19(22(16)28)35(36)37/h3-7,12-13H,8-11,14H2,1-2H3,(H2,29,30,31,32,33)" 4J7 InChIKey InChI 1.03 HHJSKDRCUMVWKF-UHFFFAOYSA-N 4J7 SMILES_CANONICAL CACTVS 3.385 "COc1c(Nc2[nH]nc(C)c2)nc(Sc3ccc(cc3F)[S](=O)(=O)Cc4cccc(c4F)[N+]([O-])=O)nc1N5CCOCC5" 4J7 SMILES CACTVS 3.385 "COc1c(Nc2[nH]nc(C)c2)nc(Sc3ccc(cc3F)[S](=O)(=O)Cc4cccc(c4F)[N+]([O-])=O)nc1N5CCOCC5" 4J7 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "Cc1cc([nH]n1)Nc2c(c(nc(n2)Sc3ccc(cc3F)S(=O)(=O)Cc4cccc(c4F)[N+](=O)[O-])N5CCOCC5)OC" 4J7 SMILES "OpenEye OEToolkits" 1.9.2 "Cc1cc([nH]n1)Nc2c(c(nc(n2)Sc3ccc(cc3F)S(=O)(=O)Cc4cccc(c4F)[N+](=O)[O-])N5CCOCC5)OC" # 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 4J7 "SYSTEMATIC NAME" ACDLabs 12.01 "2-({2-fluoro-4-[(2-fluoro-3-nitrobenzyl)sulfonyl]phenyl}sulfanyl)-5-methoxy-N-(3-methyl-1H-pyrazol-5-yl)-6-(morpholin-4-yl)pyrimidin-4-amine" 4J7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "2-[2-fluoranyl-4-[(2-fluoranyl-3-nitro-phenyl)methylsulfonyl]phenyl]sulfanyl-5-methoxy-N-(3-methyl-1H-pyrazol-5-yl)-6-morpholin-4-yl-pyrimidin-4-amine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 4J7 "Create component" 2015-03-20 RCSB 4J7 "Initial release" 2015-06-17 RCSB #