data_9NH # _chem_comp.id 9NH _chem_comp.name "N-[5-({[2-fluoro-3-(trifluoromethyl)phenyl]amino}carbonyl)-2-methylphenyl]-4-methoxy-2-[(4-piperazin-1-ylphenyl)amino]pyrimidine-5-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C31 H29 F4 N7 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-10-25 _chem_comp.pdbx_modified_date 2011-06-04 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 623.601 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9NH _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 3B2W _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 9NH C1 C1 C 0 1 N N N 19.758 3.541 19.820 -10.835 3.092 0.523 C1 9NH 1 9NH C2 C2 C 0 1 Y N N 17.938 1.407 16.456 -7.754 0.403 -0.808 C2 9NH 2 9NH C3 C3 C 0 1 N N N 20.913 4.810 18.149 -12.305 1.179 0.714 C3 9NH 3 9NH N6 N6 N 0 1 N N N 14.751 -5.729 14.280 -0.293 0.888 -0.157 N6 9NH 4 9NH C7 C7 C 0 1 Y N N 7.606 -8.744 11.319 6.791 -0.804 1.663 C7 9NH 5 9NH C8 C8 C 0 1 Y N N 6.561 -8.818 10.337 7.900 -1.564 1.983 C8 9NH 6 9NH C9 C9 C 0 1 Y N N 6.902 -8.770 8.942 9.121 -1.292 1.392 C9 9NH 7 9NH C10 C10 C 0 1 Y N N 8.274 -8.649 8.509 9.236 -0.259 0.480 C10 9NH 8 9NH C11 C11 C 0 1 Y N N 9.281 -8.582 9.552 8.130 0.505 0.155 C11 9NH 9 9NH C12 C12 C 0 1 Y N N 12.829 -6.619 13.190 2.090 0.696 0.160 C12 9NH 10 9NH C13 C13 C 0 1 Y N N 13.926 -6.788 14.071 0.991 1.435 -0.250 C13 9NH 11 9NH C14 C14 C 0 1 N N N 8.680 -8.581 7.025 10.568 0.033 -0.161 C14 9NH 12 9NH C15 C15 C 0 1 Y N N 14.154 -8.049 14.732 1.165 2.718 -0.753 C15 9NH 13 9NH C16 C16 C 0 1 N N N 15.339 -8.158 15.640 -0.031 3.520 -1.197 C16 9NH 14 9NH C19 C19 C 0 1 Y N N 16.436 -3.486 14.709 -2.051 -2.378 -0.514 C19 9NH 15 9NH C20 C20 C 0 1 Y N N 18.324 -2.382 14.054 -4.321 -2.020 -0.336 C20 9NH 16 9NH C21 C21 C 0 1 N N N 15.213 -2.522 16.489 -1.310 -4.603 -0.874 C21 9NH 17 9NH C22 C22 C 0 1 Y N N 13.295 -9.212 14.553 2.433 3.263 -0.846 C22 9NH 18 9NH C24 C24 C 0 1 Y N N 11.958 -7.751 12.984 3.368 1.247 0.070 C24 9NH 19 9NH C27 C27 C 0 1 N N N 15.814 -5.553 13.473 -0.476 -0.436 -0.331 C27 9NH 20 9NH C30 C30 C 0 1 Y N N 20.492 1.452 16.036 -8.940 -1.241 0.488 C30 9NH 21 9NH C31 C31 C 0 1 Y N N 19.078 -0.221 14.933 -6.705 -1.684 -0.262 C31 9NH 22 9NH C23 C23 C 0 1 Y N N 12.175 -9.051 13.658 3.533 2.536 -0.441 C23 9NH 23 9NH C25 C25 C 0 1 N N N 10.843 -7.534 12.017 4.545 0.466 0.505 C25 9NH 24 9NH N3 N3 N 0 1 N N N 9.916 -8.531 11.946 5.779 1.001 0.418 N3 9NH 25 9NH C26 C26 C 0 1 Y N N 8.979 -8.624 10.948 6.901 0.230 0.744 C26 9NH 26 9NH F1 F1 F 0 1 N N N 7.623 -8.721 6.249 11.526 -0.866 0.321 F1 9NH 27 9NH F3 F3 F 0 1 N N N 9.502 -9.604 6.767 10.458 -0.104 -1.549 F3 9NH 28 9NH F2 F2 F 0 1 N N N 9.290 -7.399 6.754 10.958 1.340 0.148 F2 9NH 29 9NH N1 N1 N 0 1 Y N N 18.670 -3.305 13.144 -4.159 -0.715 -0.158 N1 9NH 30 9NH C17 C17 C 0 1 Y N N 17.893 -4.366 12.969 -2.955 -0.172 -0.159 C17 9NH 31 9NH C18 C18 C 0 1 Y N N 16.715 -4.475 13.766 -1.838 -0.997 -0.334 C18 9NH 32 9NH N4 N4 N 0 1 Y N N 17.233 -2.452 14.844 -3.294 -2.839 -0.510 N4 9NH 33 9NH N7 N7 N 0 1 N N N 19.122 -1.301 14.084 -5.600 -2.541 -0.338 N7 9NH 34 9NH F4 F4 F 0 1 N N N 10.552 -8.469 9.227 8.243 1.514 -0.736 F4 9NH 35 9NH O1 O1 O 0 1 N N N 16.015 -6.255 12.500 0.483 -1.167 -0.484 O1 9NH 36 9NH O2 O2 O 0 1 N N N 10.777 -6.532 11.311 4.400 -0.660 0.942 O2 9NH 37 9NH O3 O3 O 0 1 N N N 15.369 -3.576 15.537 -1.006 -3.218 -0.693 O3 9NH 38 9NH C28 C28 C 0 1 Y N N 17.856 0.306 15.574 -6.662 -0.439 -0.877 C28 9NH 39 9NH C29 C29 C 0 1 Y N N 19.267 1.949 16.661 -8.895 0.006 -0.122 C29 9NH 40 9NH C5 C5 C 0 1 Y N N 20.385 0.338 15.148 -7.850 -2.085 0.414 C5 9NH 41 9NH N2 N2 N 0 1 N N N 19.979 4.922 19.312 -11.927 2.477 1.290 N2 9NH 42 9NH C4 C4 C 0 1 N N N 20.092 4.215 17.013 -11.092 0.247 0.722 C4 9NH 43 9NH N5 N5 N 0 1 N N N 19.362 3.012 17.491 -9.999 0.862 -0.046 N5 9NH 44 9NH C6 C6 C 0 1 N N N 18.752 2.965 18.843 -9.621 2.160 0.530 C6 9NH 45 9NH H11 H11 H 0 1 N N N 19.366 3.546 20.848 -11.161 3.257 -0.504 H11 9NH 46 9NH H12 H12 H 0 1 N N N 20.686 2.952 19.875 -10.565 4.046 0.976 H12 9NH 47 9NH H21 H21 H 0 1 N N N 17.067 1.818 16.945 -7.719 1.373 -1.282 H21 9NH 48 9NH H31 H31 H 0 1 N N N 21.765 4.159 18.396 -13.106 0.737 1.307 H31 9NH 49 9NH H32 H32 H 0 1 N N N 21.333 5.789 17.873 -12.648 1.322 -0.311 H32 9NH 50 9NH H61N H61N H 0 0 N N N 14.571 -5.087 15.025 -1.052 1.462 0.031 H61N 9NH 51 9NH H71 H71 H 0 1 N N N 7.346 -8.780 12.367 5.839 -1.018 2.125 H71 9NH 52 9NH H81 H81 H 0 1 N N N 5.529 -8.909 10.644 7.814 -2.371 2.695 H81 9NH 53 9NH H91 H91 H 0 1 N N N 6.117 -8.826 8.203 9.986 -1.887 1.645 H91 9NH 54 9NH H121 H121 H 0 0 N N N 12.651 -5.678 12.691 1.957 -0.302 0.551 H121 9NH 55 9NH H161 H161 H 0 0 N N N 16.260 -8.185 15.040 -0.414 4.097 -0.356 H161 9NH 56 9NH H162 H162 H 0 0 N N N 15.366 -7.289 16.314 0.263 4.197 -1.999 H162 9NH 57 9NH H163 H163 H 0 0 N N N 15.262 -9.081 16.234 -0.807 2.845 -1.558 H163 9NH 58 9NH H211 H211 H 0 0 N N N 15.173 -2.946 17.503 -0.385 -5.164 -1.006 H211 9NH 59 9NH H212 H212 H 0 0 N N N 16.066 -1.831 16.414 -1.840 -4.976 0.003 H212 9NH 60 9NH H213 H213 H 0 0 N N N 14.280 -1.977 16.283 -1.938 -4.724 -1.757 H213 9NH 61 9NH H221 H221 H 0 0 N N N 13.486 -10.145 15.063 2.562 4.261 -1.238 H221 9NH 62 9NH H301 H301 H 0 0 N N N 21.447 1.913 16.239 -9.826 -1.549 1.021 H301 9NH 63 9NH H231 H231 H 0 0 N N N 11.499 -9.874 13.481 4.521 2.966 -0.512 H231 9NH 64 9NH H31N H31N H 0 0 N N N 9.919 -9.232 12.659 5.890 1.920 0.130 H31N 9NH 65 9NH H171 H171 H 0 0 N N N 18.145 -5.126 12.244 -2.834 0.891 -0.014 H171 9NH 66 9NH H71N H71N H 0 0 N N N 19.846 -1.280 13.395 -5.733 -3.500 -0.393 H71N 9NH 67 9NH H281 H281 H 0 0 N N N 16.899 -0.151 15.368 -5.775 -0.131 -1.411 H281 9NH 68 9NH H51 H51 H 0 1 N N N 21.255 -0.070 14.656 -7.883 -3.053 0.892 H51 9NH 69 9NH H21N H21N H 0 0 N N N 20.380 5.496 20.026 -12.723 3.094 1.345 H21N 9NH 70 9NH H41 H41 H 0 1 N N N 20.763 3.930 16.190 -10.766 0.082 1.749 H41 9NH 71 9NH H42 H42 H 0 1 N N N 19.366 4.963 16.661 -11.362 -0.707 0.268 H42 9NH 72 9NH H61 H61 H 0 1 N N N 17.826 3.558 18.861 -8.820 2.602 -0.063 H61 9NH 73 9NH H62 H62 H 0 1 N N N 18.499 1.930 19.116 -9.279 2.017 1.555 H62 9NH 74 # 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 9NH F1 C14 SING N N 1 9NH F2 C14 SING N N 2 9NH F3 C14 SING N N 3 9NH C14 C10 SING N N 4 9NH C10 C9 DOUB Y N 5 9NH C10 C11 SING Y N 6 9NH C9 C8 SING Y N 7 9NH F4 C11 SING N N 8 9NH C11 C26 DOUB Y N 9 9NH C8 C7 DOUB Y N 10 9NH C26 C7 SING Y N 11 9NH C26 N3 SING N N 12 9NH O2 C25 DOUB N N 13 9NH N3 C25 SING N N 14 9NH C25 C24 SING N N 15 9NH O1 C27 DOUB N N 16 9NH C17 N1 DOUB Y N 17 9NH C17 C18 SING Y N 18 9NH C24 C12 DOUB Y N 19 9NH C24 C23 SING Y N 20 9NH N1 C20 SING Y N 21 9NH C12 C13 SING Y N 22 9NH C27 C18 SING N N 23 9NH C27 N6 SING N N 24 9NH C23 C22 DOUB Y N 25 9NH C18 C19 DOUB Y N 26 9NH C20 N7 SING N N 27 9NH C20 N4 DOUB Y N 28 9NH C13 N6 SING N N 29 9NH C13 C15 DOUB Y N 30 9NH N7 C31 SING N N 31 9NH C22 C15 SING Y N 32 9NH C19 N4 SING Y N 33 9NH C19 O3 SING N N 34 9NH C15 C16 SING N N 35 9NH C31 C5 DOUB Y N 36 9NH C31 C28 SING Y N 37 9NH C5 C30 SING Y N 38 9NH O3 C21 SING N N 39 9NH C28 C2 DOUB Y N 40 9NH C30 C29 DOUB Y N 41 9NH C2 C29 SING Y N 42 9NH C29 N5 SING N N 43 9NH C4 N5 SING N N 44 9NH C4 C3 SING N N 45 9NH N5 C6 SING N N 46 9NH C3 N2 SING N N 47 9NH C6 C1 SING N N 48 9NH N2 C1 SING N N 49 9NH C1 H11 SING N N 50 9NH C1 H12 SING N N 51 9NH C2 H21 SING N N 52 9NH C3 H31 SING N N 53 9NH C3 H32 SING N N 54 9NH N6 H61N SING N N 55 9NH C7 H71 SING N N 56 9NH C8 H81 SING N N 57 9NH C9 H91 SING N N 58 9NH C12 H121 SING N N 59 9NH C16 H161 SING N N 60 9NH C16 H162 SING N N 61 9NH C16 H163 SING N N 62 9NH C21 H211 SING N N 63 9NH C21 H212 SING N N 64 9NH C21 H213 SING N N 65 9NH C22 H221 SING N N 66 9NH C30 H301 SING N N 67 9NH C23 H231 SING N N 68 9NH N3 H31N SING N N 69 9NH C17 H171 SING N N 70 9NH N7 H71N SING N N 71 9NH C28 H281 SING N N 72 9NH C5 H51 SING N N 73 9NH N2 H21N SING N N 74 9NH C4 H41 SING N N 75 9NH C4 H42 SING N N 76 9NH C6 H61 SING N N 77 9NH C6 H62 SING N N 78 # 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 9NH SMILES ACDLabs 10.04 "FC(F)(F)c1cccc(c1F)NC(=O)c2cc(c(cc2)C)NC(=O)c3c(OC)nc(nc3)Nc4ccc(cc4)N5CCNCC5" 9NH SMILES_CANONICAL CACTVS 3.341 "COc1nc(Nc2ccc(cc2)N3CCNCC3)ncc1C(=O)Nc4cc(ccc4C)C(=O)Nc5cccc(c5F)C(F)(F)F" 9NH SMILES CACTVS 3.341 "COc1nc(Nc2ccc(cc2)N3CCNCC3)ncc1C(=O)Nc4cc(ccc4C)C(=O)Nc5cccc(c5F)C(F)(F)F" 9NH SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "Cc1ccc(cc1NC(=O)c2cnc(nc2OC)Nc3ccc(cc3)N4CCNCC4)C(=O)Nc5cccc(c5F)C(F)(F)F" 9NH SMILES "OpenEye OEToolkits" 1.5.0 "Cc1ccc(cc1NC(=O)c2cnc(nc2OC)Nc3ccc(cc3)N4CCNCC4)C(=O)Nc5cccc(c5F)C(F)(F)F" 9NH InChI InChI 1.03 "InChI=1S/C31H29F4N7O3/c1-18-6-7-19(27(43)39-24-5-3-4-23(26(24)32)31(33,34)35)16-25(18)40-28(44)22-17-37-30(41-29(22)45-2)38-20-8-10-21(11-9-20)42-14-12-36-13-15-42/h3-11,16-17,36H,12-15H2,1-2H3,(H,39,43)(H,40,44)(H,37,38,41)" 9NH InChIKey InChI 1.03 RZSXAGWVTKQZAS-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 9NH "SYSTEMATIC NAME" ACDLabs 10.04 "N-(5-{[2-fluoro-3-(trifluoromethyl)phenyl]carbamoyl}-2-methylphenyl)-4-methoxy-2-[(4-piperazin-1-ylphenyl)amino]pyrimidine-5-carboxamide" 9NH "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "N-[5-[[2-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-2-methyl-phenyl]-4-methoxy-2-[(4-piperazin-1-ylphenyl)amino]pyrimidine-5-carboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 9NH "Create component" 2007-10-25 RCSB 9NH "Modify aromatic_flag" 2011-06-04 RCSB 9NH "Modify descriptor" 2011-06-04 RCSB #