data_AK7
# 
_chem_comp.id                                    AK7 
_chem_comp.name                                  "1-(5-{2-[(6-amino-5-bromopyrimidin-4-yl)amino]ethyl}-1,3-thiazol-2-yl)-3-[3-(trifluoromethyl)phenyl]urea" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H15 Br F3 N7 O S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2008-06-24 
_chem_comp.pdbx_modified_date                    2011-06-04 
_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                        502.312 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     AK7 
_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        3DJ7 
_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 
AK7 N29  N29  N  0 1 N N N 3.388  32.823 6.687  9.066   1.857  -0.187 N29  AK7 1  
AK7 C24  C24  C  0 1 Y N N 11.388 20.940 7.764  -5.960  -1.140 -1.207 C24  AK7 2  
AK7 C23  C23  C  0 1 Y N N 11.743 19.785 7.075  -7.043  -0.910 -2.033 C23  AK7 3  
AK7 C22  C22  C  0 1 Y N N 12.772 18.984 7.555  -8.097  -0.131 -1.592 C22  AK7 4  
AK7 C16  C16  C  0 1 N N N 10.750 23.331 9.317  -3.596  -0.923 0.389  C16  AK7 5  
AK7 O18  O18  O  0 1 N N N 9.920  23.062 8.463  -3.437  -0.892 -0.816 O18  AK7 6  
AK7 C20  C20  C  0 1 Y N N 13.092 20.504 9.407  -6.987  0.199  0.504  C20  AK7 7  
AK7 C12  C12  C  0 1 Y N N 9.971  25.500 9.873  -1.254  -1.159 0.671  C12  AK7 8  
AK7 C14  C14  C  0 1 Y N N 9.355  27.488 10.277 0.298   -1.248 -0.928 C14  AK7 9  
AK7 C10  C10  C  0 1 Y N N 8.922  27.335 9.103  1.133   -1.366 0.106  C10  AK7 10 
AK7 C9   C9   C  0 1 N N N 8.177  28.420 8.354  2.631   -1.507 0.021  C9   AK7 11 
AK7 C8   C8   C  0 1 N N N 6.754  27.947 8.058  3.276   -0.119 0.046  C8   AK7 12 
AK7 C4   C4   C  0 1 Y N N 4.422  31.004 9.578  5.751   3.167  0.053  C4   AK7 13 
AK7 C6   C6   C  0 1 Y N N 5.360  29.938 7.706  5.536   0.874  -0.031 C6   AK7 14 
AK7 C2   C2   C  0 1 Y N N 3.986  31.886 7.462  7.683   1.921  -0.106 C2   AK7 15 
AK7 C1   C1   C  0 1 Y N N 4.755  30.888 6.886  6.921   0.756  -0.109 C1   AK7 16 
AK7 BR30 BR30 BR 0 0 N N N 4.941  30.873 5.009  7.745   -0.942 -0.223 BR30 AK7 17 
AK7 N5   N5   N  0 1 Y N N 5.173  30.027 9.046  4.995   2.088  0.048  N5   AK7 18 
AK7 N3   N3   N  0 1 Y N N 3.833  31.926 8.803  7.064   3.097  -0.024 N3   AK7 19 
AK7 N7   N7   N  0 1 N N N 6.130  28.941 7.190  4.732   -0.256 -0.036 N7   AK7 20 
AK7 N13  N13  N  0 1 Y N N 9.929  26.517 10.728 -0.975  -1.138 -0.595 N13  AK7 21 
AK7 S11  S11  S  0 1 Y N N 9.225  25.843 8.427  0.180   -1.326 1.587  S11  AK7 22 
AK7 N15  N15  N  0 1 N N N 10.553 24.335 10.177 -2.533  -1.056 1.206  N15  AK7 23 
AK7 N17  N17  N  0 1 N N N 11.721 22.473 9.644  -4.836  -0.823 0.908  N17  AK7 24 
AK7 C19  C19  C  0 1 Y N N 12.057 21.307 8.932  -5.930  -0.587 0.067  C19  AK7 25 
AK7 C21  C21  C  0 1 Y N N 13.449 19.344 8.717  -8.070  0.421  -0.325 C21  AK7 26 
AK7 C25  C25  C  0 1 N N N 14.560 18.466 9.210  -9.221  1.269  0.152  C25  AK7 27 
AK7 F26  F26  F  0 1 N N N 14.038 17.370 9.729  -10.187 1.353  -0.857 F26  AK7 28 
AK7 F27  F27  F  0 1 N N N 15.338 18.149 8.191  -9.786  0.690  1.293  F27  AK7 29 
AK7 F28  F28  F  0 1 N N N 15.279 19.098 10.123 -8.758  2.553  0.461  F28  AK7 30 
AK7 HN29 HN29 H  0 0 N N N 3.241  33.655 7.222  9.590   2.674  -0.184 HN29 AK7 31 
AK7 HN2A HN2A H  0 0 N N N 3.974  33.031 5.904  9.510   0.996  -0.242 HN2A AK7 32 
AK7 H24  H24  H  0 1 N N N 10.586 21.559 7.391  -5.139  -1.752 -1.551 H24  AK7 33 
AK7 H23  H23  H  0 1 N N N 11.221 19.512 6.170  -7.066  -1.339 -3.024 H23  AK7 34 
AK7 H22  H22  H  0 1 N N N 13.046 18.083 7.027  -8.943  0.048  -2.240 H22  AK7 35 
AK7 H20  H20  H  0 1 N N N 13.618 20.779 10.309 -6.967  0.630  1.494  H20  AK7 36 
AK7 H14  H14  H  0 1 N N N 9.227  28.404 10.834 0.636   -1.241 -1.953 H14  AK7 37 
AK7 H9   H9   H  0 1 N N N 8.141  29.332 8.969  2.990   -2.089 0.870  H9   AK7 38 
AK7 H9A  H9A  H  0 1 N N N 8.696  28.637 7.409  2.897   -2.015 -0.906 H9A  AK7 39 
AK7 H8   H8   H  0 1 N N N 6.778  26.968 7.556  2.917   0.463  -0.803 H8   AK7 40 
AK7 H8A  H8A  H  0 1 N N N 6.182  27.837 8.991  3.010   0.388  0.973  H8A  AK7 41 
AK7 H4   H4   H  0 1 N N N 4.290  31.048 10.649 5.280   4.137  0.118  H4   AK7 42 
AK7 HN7  HN7  H  0 1 N N N 6.882  29.397 6.714  5.134   -1.137 -0.094 HN7  AK7 43 
AK7 HN15 HN15 H  0 0 N N N 10.864 24.205 11.118 -2.660  -1.081 2.167  HN15 AK7 44 
AK7 HN17 HN17 H  0 0 N N N 12.254 22.677 10.465 -4.971  -0.914 1.864  HN17 AK7 45 
# 
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 
AK7 N29  C2   SING N N 1  
AK7 N29  HN29 SING N N 2  
AK7 N29  HN2A SING N N 3  
AK7 C23  C24  DOUB Y N 4  
AK7 C24  C19  SING Y N 5  
AK7 C24  H24  SING N N 6  
AK7 C23  C22  SING Y N 7  
AK7 C23  H23  SING N N 8  
AK7 C22  C21  DOUB Y N 9  
AK7 C22  H22  SING N N 10 
AK7 O18  C16  DOUB N N 11 
AK7 C16  N17  SING N N 12 
AK7 C16  N15  SING N N 13 
AK7 C21  C20  SING Y N 14 
AK7 C19  C20  DOUB Y N 15 
AK7 C20  H20  SING N N 16 
AK7 S11  C12  SING Y N 17 
AK7 C12  N15  SING N N 18 
AK7 C12  N13  DOUB Y N 19 
AK7 C10  C14  DOUB Y N 20 
AK7 C14  N13  SING Y N 21 
AK7 C14  H14  SING N N 22 
AK7 C9   C10  SING N N 23 
AK7 S11  C10  SING Y N 24 
AK7 C8   C9   SING N N 25 
AK7 C9   H9   SING N N 26 
AK7 C9   H9A  SING N N 27 
AK7 N7   C8   SING N N 28 
AK7 C8   H8   SING N N 29 
AK7 C8   H8A  SING N N 30 
AK7 N3   C4   DOUB Y N 31 
AK7 N5   C4   SING Y N 32 
AK7 C4   H4   SING N N 33 
AK7 C1   C6   SING Y N 34 
AK7 N7   C6   SING N N 35 
AK7 C6   N5   DOUB Y N 36 
AK7 C1   C2   DOUB Y N 37 
AK7 C2   N3   SING Y N 38 
AK7 BR30 C1   SING N N 39 
AK7 N7   HN7  SING N N 40 
AK7 N15  HN15 SING N N 41 
AK7 C19  N17  SING N N 42 
AK7 N17  HN17 SING N N 43 
AK7 C21  C25  SING N N 44 
AK7 F27  C25  SING N N 45 
AK7 C25  F26  SING N N 46 
AK7 C25  F28  SING N N 47 
# 
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 
AK7 SMILES           ACDLabs              10.04 "O=C(Nc1ncc(s1)CCNc2ncnc(N)c2Br)Nc3cccc(c3)C(F)(F)F"                                                                                                                  
AK7 SMILES_CANONICAL CACTVS               3.341 "Nc1ncnc(NCCc2sc(NC(=O)Nc3cccc(c3)C(F)(F)F)nc2)c1Br"                                                                                                                  
AK7 SMILES           CACTVS               3.341 "Nc1ncnc(NCCc2sc(NC(=O)Nc3cccc(c3)C(F)(F)F)nc2)c1Br"                                                                                                                  
AK7 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc(cc(c1)NC(=O)Nc2ncc(s2)CCNc3c(c(ncn3)N)Br)C(F)(F)F"                                                                                                              
AK7 SMILES           "OpenEye OEToolkits" 1.5.0 "c1cc(cc(c1)NC(=O)Nc2ncc(s2)CCNc3c(c(ncn3)N)Br)C(F)(F)F"                                                                                                              
AK7 InChI            InChI                1.03  "InChI=1S/C17H15BrF3N7OS/c18-12-13(22)25-8-26-14(12)23-5-4-11-7-24-16(30-11)28-15(29)27-10-3-1-2-9(6-10)17(19,20)21/h1-3,6-8H,4-5H2,(H3,22,23,25,26)(H2,24,27,28,29)" 
AK7 InChIKey         InChI                1.03  RLZZNXXMMUZRIT-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 
AK7 "SYSTEMATIC NAME" ACDLabs              10.04 "1-(5-{2-[(6-amino-5-bromopyrimidin-4-yl)amino]ethyl}-1,3-thiazol-2-yl)-3-[3-(trifluoromethyl)phenyl]urea"  
AK7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "3-[5-[2-[(6-amino-5-bromo-pyrimidin-4-yl)amino]ethyl]-1,3-thiazol-2-yl]-1-[3-(trifluoromethyl)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 
AK7 "Create component"     2008-06-24 RCSB 
AK7 "Modify aromatic_flag" 2011-06-04 RCSB 
AK7 "Modify descriptor"    2011-06-04 RCSB 
# 
