data_GUI
#

_chem_comp.id                                   GUI
_chem_comp.name                                 "5-CHLORO-N-[2-METHOXY-4-[4-(4-METHYLPIPERAZIN-1-YL)PIPERIDIN-1-YL]PHENYL]-N'-(2-PROPAN-2-YLSULFONYLPHENYL)PYRIMIDINE-2,4-DIAMINE"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C30 H40 Cl N7 O3 S"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "4-[1-(4-{[5-CHLORO-4-({2-[(1-METHYLETHYL)SULFONYL]PHENYL}AMINO)PYRIMIDIN-2-YL]AMINO}-3-METHOXYPHENYL)PIPERIDIN-4-YL]-1-METHYLPIPERAZIN-1-IUM"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2010-04-08
_chem_comp.pdbx_modified_date                   2021-03-01
_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                       614.202
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    GUI
_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       2XB7
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 EBI
#   #
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
GUI  C1    C1    C   0  1  Y  N  N   4.287  15.446  10.029  -3.277   2.170   0.191  C1    GUI   1  
GUI  C2    C2    C   0  1  Y  N  N   4.720  16.337   9.093  -3.768   0.887   0.452  C2    GUI   2  
GUI  N3    N3    N   0  1  Y  N  N   3.899  17.443   8.781  -2.925  -0.140   0.441  N3    GUI   3  
GUI  C4    C4    C   0  1  Y  N  N   2.773  17.635   9.343  -1.638   0.046   0.188  C4    GUI   4  
GUI  N5    N5    N   0  1  Y  N  N   2.320  16.718  10.313  -1.145   1.250  -0.062  N5    GUI   5  
GUI  C6    C6    C   0  1  Y  N  N   3.011  15.687  10.650  -1.928   2.319  -0.068  C6    GUI   6  
GUI  N7    N7    N   0  1  N  N  N   2.002  18.766   8.982  -0.786  -1.046   0.185  N7    GUI   7  
GUI  C8    C8    C   0  1  Y  N  N   2.296  19.907   8.164   0.594  -0.859   0.011  C8    GUI   8  
GUI  C9    C9    C   0  1  Y  N  N   3.585  20.286   8.012   1.203   0.294   0.483  C9    GUI   9  
GUI  C10   C10   C   0  1  Y  N  N   3.949  21.455   7.189   2.562   0.479   0.312  C10   GUI  10  
GUI  C11   C11   C   0  1  Y  N  N   2.989  22.184   6.563   3.320  -0.489  -0.333  C11   GUI  11  
GUI  C12   C12   C   0  1  Y  N  N   1.560  21.771   6.727   2.715  -1.645  -0.806  C12   GUI  12  
GUI  C13   C13   C   0  1  Y  N  N   1.216  20.690   7.482   1.354  -1.834  -0.630  C13   GUI  13  
GUI  O14   O14   O   0  1  N  N  N  -0.132  20.270   7.658   0.760  -2.968  -1.089  O14   GUI  14  
GUI  C15   C15   C   0  1  N  N  N  -1.155  21.059   7.033   1.600  -3.925  -1.737  C15   GUI  15  
GUI  N16   N16   N   0  1  N  N  N   3.340  23.329   5.768   4.696  -0.299  -0.505  N16   GUI  16  
GUI  C17   C17   C   0  1  N  N  N   4.773  23.560   5.420   5.126   0.984   0.066  C17   GUI  17  
GUI  C18   C18   C   0  1  N  N  N   5.122  25.051   5.192   6.600   1.224  -0.268  C18   GUI  18  
GUI  C19   C19   C   0  1  N  N  N   4.077  25.684   4.229   7.441   0.080   0.306  C19   GUI  19  
GUI  C20   C20   C   0  1  N  N  N   2.740  25.710   5.019   6.942  -1.249  -0.268  C20   GUI  20  
GUI  C21   C21   C   0  1  N  N  N   2.261  24.262   5.323   5.457  -1.417   0.066  C21   GUI  21  
GUI  N22   N22   N   0  1  N  N  N   4.480  27.090   3.837   8.850   0.275  -0.061  N22   GUI  22  
GUI  C23   C23   C   0  1  N  N  N   3.602  27.601   2.724   9.688  -0.807   0.475  C23   GUI  23  
GUI  C24   C24   C   0  1  N  N  N   3.968  29.081   2.406  11.132  -0.611   0.004  C24   GUI  24  
GUI  N25   N25   N   0  1  N  N  N   5.425  29.202   2.074  11.617   0.700   0.456  N25   GUI  25  
GUI  C26   C26   C   0  1  N  N  N   6.311  28.617   3.128  10.779   1.782  -0.079  C26   GUI  26  
GUI  C27   C27   C   0  1  N  N  N   5.917  27.139   3.388   9.336   1.586   0.391  C27   GUI  27  
GUI  C28   C28   C   0  1  N  N  N   5.768  30.627   1.908  13.026   0.895   0.089  C28   GUI  28  
GUI  N29   N29   N   0  1  N  N  N   5.989  16.134   8.452  -5.115   0.689   0.717  N29   GUI  29  
GUI  C30   C30   C   0  1  Y  N  N   6.563  16.886   7.378  -5.595  -0.598   0.974  C30   GUI  30  
GUI  C31   C31   C   0  1  Y  N  N   7.917  16.833   7.204  -6.913  -0.921   0.680  C31   GUI  31  
GUI  C32   C32   C   0  1  Y  N  N   8.552  17.605   6.093  -7.384  -2.194   0.935  C32   GUI  32  
GUI  C33   C33   C   0  1  Y  N  N   7.790  18.361   5.257  -6.545  -3.146   1.483  C33   GUI  33  
GUI  C34   C34   C   0  1  Y  N  N   6.323  18.421   5.445  -5.232  -2.828   1.778  C34   GUI  34  
GUI  C35   C35   C   0  1  Y  N  N   5.746  17.721   6.448  -4.753  -1.559   1.519  C35   GUI  35  
GUI  S36   S36   S   0  1  N  N  N   8.933  15.854   8.306  -7.984   0.292  -0.018  S36   GUI  36  
GUI  C37   C37   C   0  1  N  N  N   9.731  16.932   9.525  -7.234   0.689  -1.621  C37   GUI  37  
GUI  C38   C38   C   0  1  N  N  N   8.709  17.903  10.148  -7.240  -0.557  -2.509  C38   GUI  38  
GUI  C39   C39   C   0  1  N  N  N  10.846  17.738   8.833  -8.038   1.801  -2.299  C39   GUI  39  
GUI  O40   O40   O   0  1  N  N  N  10.046  15.168   7.531  -9.217  -0.390  -0.199  O40   GUI  40  
GUI  O41   O41   O   0  1  N  N  N   8.112  14.822   9.049  -7.883   1.400   0.867  O41   GUI  41  
GUI  CL    CL    CL  0  0  N  N  N   5.204  14.061  10.486  -4.339   3.543   0.186  CL42  GUI  42  
GUI  H6    H6    H   0  1  N  N  N   2.635  15.004  11.397  -1.517   3.296  -0.273  H6    GUI  43  
GUI  H29   H29   H   0  1  N  N  N   6.539  15.374   8.799  -5.723   1.445   0.725  H29   GUI  44  
GUI  H7    H7    H   0  1  N  N  N   1.080  18.770   9.370  -1.143  -1.940   0.303  H7    GUI  45  
GUI  H9    H9    H   0  1  N  N  N   4.364  19.721   8.503   0.614   1.049   0.984  H9    GUI  46  
GUI  H10   H10   H   0  1  N  N  N   4.987  21.733   7.083   3.034   1.378   0.679  H10   GUI  47  
GUI  H12   H12   H   0  1  N  N  N   0.785  22.342   6.237   3.305  -2.398  -1.307  H12   GUI  48  
GUI  H151  H151  H   0  0  N  N  N  -1.957  21.261   7.758   2.068  -3.467  -2.608  H151  GUI  49  
GUI  H152  H152  H   0  0  N  N  N  -0.725  22.011   6.688   2.372  -4.259  -1.043  H152  GUI  50  
GUI  H153  H153  H   0  0  N  N  N  -1.567  20.510   6.174   1.002  -4.779  -2.053  H153  GUI  51  
GUI  H171  H171  H   0  0  N  N  N   5.391  23.187   6.250   4.523   1.789  -0.353  H171  GUI  52  
GUI  H172  H172  H   0  0  N  N  N   4.967  23.032   4.475   4.998   0.960   1.148  H172  GUI  53  
GUI  H211  H211  H   0  0  N  N  N   1.822  23.853   4.401   5.328  -1.429   1.148  H211  GUI  54  
GUI  H212  H212  H   0  0  N  N  N   1.546  24.336   6.156   5.095  -2.355  -0.354  H212  GUI  55  
GUI  H181  H181  H   0  0  N  N  N   5.105  25.584   6.154   6.727   1.261  -1.349  H181  GUI  56  
GUI  H182  H182  H   0  0  N  N  N   6.126  25.130   4.749   6.923   2.168   0.170  H182  GUI  57  
GUI  H19   H19   H   0  1  N  N  N   3.994  25.106   3.297   7.345   0.067   1.392  H19   GUI  58  
GUI  H201  H201  H   0  0  N  N  N   2.891  26.247   5.967   7.074  -1.250  -1.350  H201  GUI  59  
GUI  H202  H202  H   0  0  N  N  N   1.976  26.219   4.412   7.508  -2.070   0.170  H202  GUI  60  
GUI  H231  H231  H   0  0  N  N  N   3.755  26.985   1.825   9.655  -0.788   1.564  H231  GUI  61  
GUI  H232  H232  H   0  0  N  N  N   2.548  27.544   3.035   9.316  -1.767   0.116  H232  GUI  62  
GUI  H271  H271  H   0  0  N  N  N   6.564  26.715   4.170   8.707   2.371  -0.029  H271  GUI  63  
GUI  H272  H272  H   0  0  N  N  N   6.040  26.553   2.465   9.299   1.633   1.479  H272  GUI  64  
GUI  H241  H241  H   0  0  N  N  N   3.373  29.423   1.546  11.760  -1.396   0.424  H241  GUI  65  
GUI  H242  H242  H   0  0  N  N  N   3.751  29.699   3.290  11.169  -0.658  -1.084  H242  GUI  66  
GUI  H261  H261  H   0  0  N  N  N   7.357  28.661   2.790  11.151   2.742   0.279  H261  GUI  67  
GUI  H262  H262  H   0  0  N  N  N   6.196  29.192   4.059  10.813   1.763  -1.169  H262  GUI  68  
GUI  H281  H281  H   0  0  N  N  N   5.853  31.102   2.897  13.130   0.838  -0.995  H281  GUI  69  
GUI  H282  H282  H   0  0  N  N  N   6.727  30.714   1.376  13.360   1.873   0.435  H282  GUI  70  
GUI  H283  H283  H   0  0  N  N  N   4.979  31.128   1.328  13.634   0.118   0.554  H283  GUI  71  
GUI  H35   H35   H   0  1  N  N  N   4.675  17.767   6.579  -3.726  -1.312   1.745  H35   GUI  72  
GUI  H32   H32   H   0  1  N  N  N   9.622  17.563   5.953  -8.410  -2.445   0.706  H32   GUI  73  
GUI  H33   H33   H   0  1  N  N  N   8.255  18.917   4.457  -6.916  -4.141   1.682  H33   GUI  74  
GUI  H34   H34   H   0  1  N  N  N   5.716  19.021   4.784  -4.579  -3.575   2.206  H34   GUI  75  
GUI  H37   H37   H   0  1  N  N  N  10.155  16.308  10.326  -6.208   1.023  -1.470  H37   GUI  76  
GUI  H381  H381  H   0  0  N  N  N   9.005  18.134  11.182  -6.713  -0.344  -3.439  H381  GUI  77  
GUI  H382  H382  H   0  0  N  N  N   8.679  18.831   9.559  -6.743  -1.376  -1.989  H382  GUI  78  
GUI  H383  H383  H   0  0  N  N  N   7.713  17.436  10.148  -8.269  -0.840  -2.732  H383  GUI  79  
GUI  H391  H391  H   0  0  N  N  N  10.565  17.930   7.787  -8.033   2.689  -1.666  H391  GUI  80  
GUI  H392  H392  H   0  0  N  N  N  10.985  18.695   9.357  -7.587   2.040  -3.262  H392  GUI  81  
GUI  H393  H393  H   0  0  N  N  N  11.784  17.164   8.861  -9.064   1.468  -2.450  H393  GUI  82  
#   #
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
GUI  C1   C2    SING  Y  N   1  
GUI  C1   C6    DOUB  Y  N   2  
GUI  C1   CL    SING  N  N   3  
GUI  C2   N3    DOUB  Y  N   4  
GUI  C2   N29   SING  N  N   5  
GUI  N3   C4    SING  Y  N   6  
GUI  C4   N5    DOUB  Y  N   7  
GUI  C4   N7    SING  N  N   8  
GUI  N5   C6    SING  Y  N   9  
GUI  N7   C8    SING  N  N  10  
GUI  C8   C9    SING  Y  N  11  
GUI  C8   C13   DOUB  Y  N  12  
GUI  C9   C10   DOUB  Y  N  13  
GUI  C10  C11   SING  Y  N  14  
GUI  C11  C12   DOUB  Y  N  15  
GUI  C11  N16   SING  N  N  16  
GUI  C12  C13   SING  Y  N  17  
GUI  C13  O14   SING  N  N  18  
GUI  O14  C15   SING  N  N  19  
GUI  N16  C17   SING  N  N  20  
GUI  N16  C21   SING  N  N  21  
GUI  C17  C18   SING  N  N  22  
GUI  C18  C19   SING  N  N  23  
GUI  C19  C20   SING  N  N  24  
GUI  C19  N22   SING  N  N  25  
GUI  C20  C21   SING  N  N  26  
GUI  N22  C23   SING  N  N  27  
GUI  N22  C27   SING  N  N  28  
GUI  C23  C24   SING  N  N  29  
GUI  C24  N25   SING  N  N  30  
GUI  N25  C26   SING  N  N  31  
GUI  N25  C28   SING  N  N  32  
GUI  C26  C27   SING  N  N  33  
GUI  N29  C30   SING  N  N  34  
GUI  C30  C31   SING  Y  N  35  
GUI  C30  C35   DOUB  Y  N  36  
GUI  C31  C32   DOUB  Y  N  37  
GUI  C31  S36   SING  N  N  38  
GUI  C32  C33   SING  Y  N  39  
GUI  C33  C34   DOUB  Y  N  40  
GUI  C34  C35   SING  Y  N  41  
GUI  S36  C37   SING  N  N  42  
GUI  S36  O40   DOUB  N  N  43  
GUI  S36  O41   DOUB  N  N  44  
GUI  C37  C38   SING  N  N  45  
GUI  C37  C39   SING  N  N  46  
GUI  C6   H6    SING  N  N  47  
GUI  N29  H29   SING  N  N  48  
GUI  N7   H7    SING  N  N  49  
GUI  C9   H9    SING  N  N  50  
GUI  C10  H10   SING  N  N  51  
GUI  C12  H12   SING  N  N  52  
GUI  C15  H151  SING  N  N  53  
GUI  C15  H152  SING  N  N  54  
GUI  C15  H153  SING  N  N  55  
GUI  C17  H171  SING  N  N  56  
GUI  C17  H172  SING  N  N  57  
GUI  C21  H211  SING  N  N  58  
GUI  C21  H212  SING  N  N  59  
GUI  C18  H181  SING  N  N  60  
GUI  C18  H182  SING  N  N  61  
GUI  C19  H19   SING  N  N  62  
GUI  C20  H201  SING  N  N  63  
GUI  C20  H202  SING  N  N  64  
GUI  C23  H231  SING  N  N  65  
GUI  C23  H232  SING  N  N  66  
GUI  C27  H271  SING  N  N  67  
GUI  C27  H272  SING  N  N  68  
GUI  C24  H241  SING  N  N  69  
GUI  C24  H242  SING  N  N  70  
GUI  C26  H261  SING  N  N  71  
GUI  C26  H262  SING  N  N  72  
GUI  C28  H281  SING  N  N  73  
GUI  C28  H282  SING  N  N  74  
GUI  C28  H283  SING  N  N  75  
GUI  C35  H35   SING  N  N  76  
GUI  C32  H32   SING  N  N  77  
GUI  C33  H33   SING  N  N  78  
GUI  C34  H34   SING  N  N  79  
GUI  C37  H37   SING  N  N  80  
GUI  C38  H381  SING  N  N  81  
GUI  C38  H382  SING  N  N  82  
GUI  C38  H383  SING  N  N  83  
GUI  C39  H391  SING  N  N  84  
GUI  C39  H392  SING  N  N  85  
GUI  C39  H393  SING  N  N  86  
#   #
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
GUI  SMILES            ACDLabs               10.04  "O=S(=O)(c1ccccc1Nc2nc(ncc2Cl)Nc3ccc(cc3OC)N5CCC(N4CCN(CC4)C)CC5)C(C)C"  
GUI  SMILES_CANONICAL  CACTVS                3.352  "COc1cc(ccc1Nc2ncc(Cl)c(Nc3ccccc3[S](=O)(=O)C(C)C)n2)N4CCC(CC4)N5CCN(C)CC5"  
GUI  SMILES            CACTVS                3.352  "COc1cc(ccc1Nc2ncc(Cl)c(Nc3ccccc3[S](=O)(=O)C(C)C)n2)N4CCC(CC4)N5CCN(C)CC5"  
GUI  SMILES_CANONICAL  "OpenEye OEToolkits"  1.6.1  "CC(C)S(=O)(=O)c1ccccc1Nc2c(cnc(n2)Nc3ccc(cc3OC)N4CCC(CC4)N5CCN(CC5)C)Cl"  
GUI  SMILES            "OpenEye OEToolkits"  1.6.1  "CC(C)S(=O)(=O)c1ccccc1Nc2c(cnc(n2)Nc3ccc(cc3OC)N4CCC(CC4)N5CCN(CC5)C)Cl"  
GUI  InChI             InChI                 1.03   "InChI=1S/C30H40ClN7O3S/c1-21(2)42(39,40)28-8-6-5-7-26(28)33-29-24(31)20-32-30(35-29)34-25-10-9-23(19-27(25)41-4)37-13-11-22(12-14-37)38-17-15-36(3)16-18-38/h5-10,19-22H,11-18H2,1-4H3,(H2,32,33,34,35)"  
GUI  InChIKey          InChI                 1.03   QQWUGDVOUVUTOY-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
GUI  "SYSTEMATIC NAME"  ACDLabs               10.04  "5-chloro-N~2~-{2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl}-N~4~-{2-[(1-methylethyl)sulfonyl]phenyl}pyrimidine-2,4-diamine"  
GUI  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.6.1  "5-chloro-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-N'-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
GUI  "Create component"      2010-04-08  EBI   
GUI  "Modify aromatic_flag"  2011-06-04  RCSB  
GUI  "Modify descriptor"     2011-06-04  RCSB  
GUI  "Modify synonyms"       2021-03-01  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     GUI
_pdbx_chem_comp_synonyms.name        "4-[1-(4-{[5-CHLORO-4-({2-[(1-METHYLETHYL)SULFONYL]PHENYL}AMINO)PYRIMIDIN-2-YL]AMINO}-3-METHOXYPHENYL)PIPERIDIN-4-YL]-1-METHYLPIPERAZIN-1-IUM"
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
