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                    2008-10-14 
_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 Y N 3  
9NH C14 C10  SING N N 4  
9NH C10 C9   DOUB N N 5  
9NH C10 C11  SING N N 6  
9NH C9  C8   SING N N 7  
9NH F4  C11  SING N N 8  
9NH C11 C26  DOUB N N 9  
9NH C8  C7   DOUB Y N 10 
9NH C26 C7   SING N N 11 
9NH C26 N3   SING Y N 12 
9NH O2  C25  DOUB N N 13 
9NH N3  C25  SING Y N 14 
9NH C25 C24  SING Y N 15 
9NH O1  C27  DOUB Y N 16 
9NH C17 N1   DOUB Y N 17 
9NH C17 C18  SING N N 18 
9NH C24 C12  DOUB N N 19 
9NH C24 C23  SING Y N 20 
9NH N1  C20  SING N N 21 
9NH C12 C13  SING N N 22 
9NH C27 C18  SING N N 23 
9NH C27 N6   SING N N 24 
9NH C23 C22  DOUB N N 25 
9NH C18 C19  DOUB Y N 26 
9NH C20 N7   SING N N 27 
9NH C20 N4   DOUB N N 28 
9NH C13 N6   SING Y N 29 
9NH C13 C15  DOUB N N 30 
9NH N7  C31  SING N N 31 
9NH C22 C15  SING N N 32 
9NH C19 N4   SING Y N 33 
9NH C19 O3   SING N N 34 
9NH C15 C16  SING Y N 35 
9NH C31 C5   DOUB Y N 36 
9NH C31 C28  SING N N 37 
9NH C5  C30  SING N N 38 
9NH O3  C21  SING Y N 39 
9NH C28 C2   DOUB N N 40 
9NH C30 C29  DOUB Y N 41 
9NH C2  C29  SING Y N 42 
9NH C29 N5   SING Y 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 Y 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 Y N 53 
9NH C3  H32  SING Y N 54 
9NH N6  H61N SING Y N 55 
9NH C7  H71  SING N N 56 
9NH C8  H81  SING Y 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 Y N 64 
9NH C21 H213 SING N N 65 
9NH C22 H221 SING N N 66 
9NH C30 H301 SING Y 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 InChI            InChI                1.02b 
InChI=1/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)/f/h38-40H 
9NH InChIKey         InChI                1.02b RZSXAGWVTKQZAS-PHPSLVJNCK 
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 
# 
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 
# 
