data_L0N
#

_chem_comp.id                                   L0N
_chem_comp.name                                 "~{N}-[3-[6-[4-(4-methylpiperazin-1-yl)phenyl]-4-(2-methylpropoxy)-7~{H}-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanamide"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C30 H36 N6 O2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2019-07-09
_chem_comp.pdbx_modified_date                   2019-10-11
_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                       512.646
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    L0N
_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       6S8A
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 PDBE
#   #
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
L0N  C4   C1   C  0  1  Y  N  N  51.560  -1.844  -20.095   1.758  -3.612   0.706  C4   L0N   1  
L0N  C5   C2   C  0  1  Y  N  N  50.564  -1.293  -20.803   2.256  -2.387   0.224  C5   L0N   2  
L0N  C6   C3   C  0  1  Y  N  N  50.640  -1.301  -22.142   3.635  -2.256   0.015  C6   L0N   3  
L0N  N1   N1   N  0  1  Y  N  N  51.679  -1.830  -22.797   4.416  -3.297   0.282  N1   L0N   4  
L0N  N3   N2   N  0  1  Y  N  N  52.620  -2.393  -20.698   2.621  -4.600   0.940  N3   L0N   5  
L0N  CBD  C4   C  0  1  N  N  N  48.808  -0.889  -12.580  -5.434   0.931  -0.234  CBD  L0N   6  
L0N  CBF  C5   C  0  1  N  N  N  47.962  -0.745  -11.325  -6.876   1.436  -0.147  CBF  L0N   7  
L0N  NBG  N3   N  0  1  N  N  N  47.829   0.672  -10.942  -7.773   0.458  -0.779  NBG  L0N   8  
L0N  CBI  C6   C  0  1  N  N  N  46.922   0.770   -9.790  -9.160   0.943  -0.783  CBI  L0N   9  
L0N  CBH  C7   C  0  1  N  N  N  47.288   1.473  -12.056  -7.674  -0.849  -0.116  CBH  L0N  10  
L0N  CBE  C8   C  0  1  N  N  N  48.124   1.294  -13.314  -6.232  -1.354  -0.203  CBE  L0N  11  
L0N  NBC  N4   N  0  1  N  N  N  48.149  -0.141  -13.668  -5.335  -0.377   0.429  NBC  L0N  12  
L0N  CAQ  C9   C  0  1  Y  N  N  48.634  -0.383  -14.898  -4.017  -0.837   0.433  CAQ  L0N  13  
L0N  CAR  C10  C  0  1  Y  N  N  49.497  -1.448  -15.136  -3.011  -0.055   0.989  CAR  L0N  14  
L0N  CAS  C11  C  0  1  Y  N  N  49.984  -1.673  -16.419  -1.709  -0.506   0.993  CAS  L0N  15  
L0N  CAP  C12  C  0  1  Y  N  N  48.258   0.440  -15.952  -3.715  -2.080  -0.114  CAP  L0N  16  
L0N  CAO  C13  C  0  1  Y  N  N  48.747   0.211  -17.232  -2.416  -2.537  -0.113  CAO  L0N  17  
L0N  CAJ  C14  C  0  1  Y  N  N  49.601  -0.859  -17.481  -1.401  -1.751   0.439  CAJ  L0N  18  
L0N  CAH  C15  C  0  1  Y  N  N  50.118  -1.116  -18.688  -0.007  -2.237   0.442  CAH  L0N  19  
L0N  NAG  N5   N  0  1  Y  N  N  51.284  -1.733  -18.803   0.399  -3.494   0.827  NAG  L0N  20  
L0N  C2   C16  C  0  1  Y  N  N  52.715  -2.401  -22.082   3.909  -4.430   0.734  C2   L0N  21  
L0N  OAL  O1   O  0  1  N  N  N  49.629  -0.733  -22.847   4.159  -1.096  -0.448  OAL  L0N  22  
L0N  CAM  C17  C  0  1  N  N  N  50.239   0.232  -23.712   5.575  -1.052  -0.632  CAM  L0N  23  
L0N  CAN  C18  C  0  1  N  N  N  49.197   0.818  -24.660   5.979   0.327  -1.157  CAN  L0N  24  
L0N  CBL  C19  C  0  1  N  N  N  49.869   1.838  -25.583   5.675   1.386  -0.095  CBL  L0N  25  
L0N  CBK  C20  C  0  1  N  N  N  48.590  -0.314  -25.491   7.476   0.336  -1.471  CBK  L0N  26  
L0N  CAI  C21  C  0  1  Y  N  N  49.663  -0.838  -19.917   1.097  -1.504   0.057  CAI  L0N  27  
L0N  CAK  C22  C  0  1  Y  N  N  48.519  -0.216  -20.237   1.109  -0.106  -0.428  CAK  L0N  28  
L0N  CAT  C23  C  0  1  Y  N  N  48.569   1.072  -20.752   1.724   0.891   0.329  CAT  L0N  29  
L0N  CAX  C24  C  0  1  Y  N  N  47.277  -0.822  -20.059   0.511   0.219  -1.646  CAX  L0N  30  
L0N  CAW  C25  C  0  1  Y  N  N  46.115  -0.134  -20.403   0.523   1.523  -2.096  CAW  L0N  31  
L0N  CAV  C26  C  0  1  Y  N  N  46.174   1.156  -20.926   1.128   2.512  -1.343  CAV  L0N  32  
L0N  CAU  C27  C  0  1  Y  N  N  47.414   1.764  -21.095   1.736   2.198  -0.134  CAU  L0N  33  
L0N  NAY  N6   N  0  1  N  N  N  47.548   2.992  -21.599   2.347   3.203   0.625  NAY  L0N  34  
L0N  CAZ  C28  C  0  1  N  N  N  47.399   4.060  -20.799   1.816   4.441   0.655  CAZ  L0N  35  
L0N  OBJ  O2   O  0  1  N  N  N  47.110   4.010  -19.605   0.859   4.708  -0.042  OBJ  L0N  36  
L0N  CBA  C29  C  0  1  N  N  N  47.619   5.405  -21.495   2.409   5.494   1.554  CBA  L0N  37  
L0N  CBB  C30  C  0  1  N  N  N  48.080   5.315  -22.953   1.626   6.799   1.399  CBB  L0N  38  
L0N  H1   H1   H  0  1  N  N  N  48.890  -1.951  -12.854  -5.146   0.830  -1.281  H1   L0N  39  
L0N  H2   H2   H  0  1  N  N  N  49.813  -0.478  -12.401  -4.770   1.640   0.259  H2   L0N  40  
L0N  H3   H3   H  0  1  N  N  N  46.962  -1.163  -11.514  -7.155   1.562   0.899  H3   L0N  41  
L0N  H4   H4   H  0  1  N  N  N  48.440  -1.297  -10.503  -6.958   2.392  -0.663  H4   L0N  42  
L0N  H6   H6   H  0  1  N  N  N  47.322   0.174   -8.956  -9.216   1.879  -1.338  H6   L0N  43  
L0N  H7   H7   H  0  1  N  N  N  46.835   1.822   -9.480  -9.803   0.201  -1.256  H7   L0N  44  
L0N  H8   H8   H  0  1  N  N  N  45.930   0.388  -10.071  -9.490   1.109   0.243  H8   L0N  45  
L0N  H9   H9   H  0  1  N  N  N  47.292   2.535  -11.770  -7.962  -0.749   0.931  H9   L0N  46  
L0N  H10  H10  H  0  1  N  N  N  46.256   1.152  -12.261  -8.339  -1.558  -0.609  H10  L0N  47  
L0N  H11  H11  H  0  1  N  N  N  49.149   1.648  -13.130  -6.150  -2.310   0.314  H11  L0N  48  
L0N  H12  H12  H  0  1  N  N  N  47.680   1.871  -14.139  -5.954  -1.481  -1.249  H12  L0N  49  
L0N  H13  H13  H  0  1  N  N  N  49.788  -2.099  -14.325  -3.250   0.908   1.417  H13  L0N  50  
L0N  H14  H14  H  0  1  N  N  N  50.668  -2.490  -16.594  -0.928   0.103   1.424  H14  L0N  51  
L0N  H15  H15  H  0  1  N  N  N  47.581   1.263  -15.775  -4.500  -2.687  -0.540  H15  L0N  52  
L0N  H16  H16  H  0  1  N  N  N  48.462   0.869  -18.040  -2.181  -3.501  -0.539  H16  L0N  53  
L0N  H17  H17  H  0  1  N  N  N  51.855  -2.058  -18.049  -0.193  -4.196   1.140  H17  L0N  54  
L0N  H18  H18  H  0  1  N  N  N  53.567  -2.837  -22.582   4.579  -5.252   0.938  H18  L0N  55  
L0N  H19  H19  H  0  1  N  N  N  51.032  -0.255  -24.299   6.071  -1.237   0.321  H19  L0N  56  
L0N  H20  H20  H  0  1  N  N  N  50.675   1.040  -23.106   5.873  -1.816  -1.350  H20  L0N  57  
L0N  H21  H21  H  0  1  N  N  N  48.406   1.313  -24.078   5.416   0.550  -2.063  H21  L0N  58  
L0N  H22  H22  H  0  1  N  N  N  50.303   2.649  -24.980   5.962   2.369  -0.469  H22  L0N  59  
L0N  H23  H23  H  0  1  N  N  N  50.665   1.343  -26.159   4.608   1.380   0.129  H23  L0N  60  
L0N  H24  H24  H  0  1  N  N  N  49.122   2.255  -26.274   6.238   1.164   0.812  H24  L0N  61  
L0N  H25  H25  H  0  1  N  N  N  48.109  -1.043  -24.822   7.693  -0.419  -2.228  H25  L0N  62  
L0N  H26  H26  H  0  1  N  N  N  47.841   0.100  -26.182   7.763   1.318  -1.845  H26  L0N  63  
L0N  H27  H27  H  0  1  N  N  N  49.384  -0.813  -26.067   8.039   0.113  -0.565  H27  L0N  64  
L0N  H28  H28  H  0  1  N  N  N  49.529   1.548  -20.889   2.188   0.646   1.273  H28  L0N  65  
L0N  H29  H29  H  0  1  N  N  N  47.215  -1.822  -19.656   0.038  -0.552  -2.237  H29  L0N  66  
L0N  H30  H30  H  0  1  N  N  N  45.155  -0.608  -20.262   0.060   1.772  -3.039  H30  L0N  67  
L0N  H31  H31  H  0  1  N  N  N  45.268   1.678  -21.197   1.135   3.532  -1.700  H31  L0N  68  
L0N  H32  H32  H  0  1  N  N  N  47.759   3.117  -22.569   3.152   3.009   1.129  H32  L0N  69  
L0N  H33  H33  H  0  1  N  N  N  48.382   5.960  -20.930   2.356   5.160   2.590  H33  L0N  70  
L0N  H34  H34  H  0  1  N  N  N  46.670   5.960  -21.472   3.451   5.661   1.280  H34  L0N  71  
L0N  H35  H35  H  0  1  N  N  N  48.209   6.329  -23.361   1.679   7.134   0.363  H35  L0N  72  
L0N  H36  H36  H  0  1  N  N  N  49.038   4.776  -23.002   0.584   6.632   1.673  H36  L0N  73  
L0N  H37  H37  H  0  1  N  N  N  47.325   4.776  -23.544   2.055   7.561   2.049  H37  L0N  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
L0N  CBL  CAN  SING  N  N   1  
L0N  CBK  CAN  SING  N  N   2  
L0N  CAN  CAM  SING  N  N   3  
L0N  CAM  OAL  SING  N  N   4  
L0N  CBB  CBA  SING  N  N   5  
L0N  OAL  C6   SING  N  N   6  
L0N  N1   C6   DOUB  Y  N   7  
L0N  N1   C2   SING  Y  N   8  
L0N  C6   C5   SING  Y  N   9  
L0N  C2   N3   DOUB  Y  N  10  
L0N  NAY  CAU  SING  N  N  11  
L0N  NAY  CAZ  SING  N  N  12  
L0N  CBA  CAZ  SING  N  N  13  
L0N  CAU  CAV  DOUB  Y  N  14  
L0N  CAU  CAT  SING  Y  N  15  
L0N  CAV  CAW  SING  Y  N  16  
L0N  C5   C4   DOUB  Y  N  17  
L0N  C5   CAI  SING  Y  N  18  
L0N  CAZ  OBJ  DOUB  N  N  19  
L0N  CAT  CAK  DOUB  Y  N  20  
L0N  N3   C4   SING  Y  N  21  
L0N  CAW  CAX  DOUB  Y  N  22  
L0N  CAK  CAX  SING  Y  N  23  
L0N  CAK  CAI  SING  N  N  24  
L0N  C4   NAG  SING  Y  N  25  
L0N  CAI  CAH  DOUB  Y  N  26  
L0N  NAG  CAH  SING  Y  N  27  
L0N  CAH  CAJ  SING  N  N  28  
L0N  CAJ  CAO  DOUB  Y  N  29  
L0N  CAJ  CAS  SING  Y  N  30  
L0N  CAO  CAP  SING  Y  N  31  
L0N  CAS  CAR  DOUB  Y  N  32  
L0N  CAP  CAQ  DOUB  Y  N  33  
L0N  CAR  CAQ  SING  Y  N  34  
L0N  CAQ  NBC  SING  N  N  35  
L0N  NBC  CBE  SING  N  N  36  
L0N  NBC  CBD  SING  N  N  37  
L0N  CBE  CBH  SING  N  N  38  
L0N  CBD  CBF  SING  N  N  39  
L0N  CBH  NBG  SING  N  N  40  
L0N  CBF  NBG  SING  N  N  41  
L0N  NBG  CBI  SING  N  N  42  
L0N  CBD  H1   SING  N  N  43  
L0N  CBD  H2   SING  N  N  44  
L0N  CBF  H3   SING  N  N  45  
L0N  CBF  H4   SING  N  N  46  
L0N  CBI  H6   SING  N  N  47  
L0N  CBI  H7   SING  N  N  48  
L0N  CBI  H8   SING  N  N  49  
L0N  CBH  H9   SING  N  N  50  
L0N  CBH  H10  SING  N  N  51  
L0N  CBE  H11  SING  N  N  52  
L0N  CBE  H12  SING  N  N  53  
L0N  CAR  H13  SING  N  N  54  
L0N  CAS  H14  SING  N  N  55  
L0N  CAP  H15  SING  N  N  56  
L0N  CAO  H16  SING  N  N  57  
L0N  NAG  H17  SING  N  N  58  
L0N  C2   H18  SING  N  N  59  
L0N  CAM  H19  SING  N  N  60  
L0N  CAM  H20  SING  N  N  61  
L0N  CAN  H21  SING  N  N  62  
L0N  CBL  H22  SING  N  N  63  
L0N  CBL  H23  SING  N  N  64  
L0N  CBL  H24  SING  N  N  65  
L0N  CBK  H25  SING  N  N  66  
L0N  CBK  H26  SING  N  N  67  
L0N  CBK  H27  SING  N  N  68  
L0N  CAT  H28  SING  N  N  69  
L0N  CAX  H29  SING  N  N  70  
L0N  CAW  H30  SING  N  N  71  
L0N  CAV  H31  SING  N  N  72  
L0N  NAY  H32  SING  N  N  73  
L0N  CBA  H33  SING  N  N  74  
L0N  CBA  H34  SING  N  N  75  
L0N  CBB  H35  SING  N  N  76  
L0N  CBB  H36  SING  N  N  77  
L0N  CBB  H37  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
L0N  InChI             InChI                 1.03   "InChI=1S/C30H36N6O2/c1-5-25(37)33-23-8-6-7-22(17-23)26-27-29(31-19-32-30(27)38-18-20(2)3)34-28(26)21-9-11-24(12-10-21)36-15-13-35(4)14-16-36/h6-12,17,19-20H,5,13-16,18H2,1-4H3,(H,33,37)(H,31,32,34)"  
L0N  InChIKey          InChI                 1.03   GYFHWHMKICJOJM-UHFFFAOYSA-N  
L0N  SMILES_CANONICAL  CACTVS                3.385  "CCC(=O)Nc1cccc(c1)c2c([nH]c3ncnc(OCC(C)C)c23)c4ccc(cc4)N5CCN(C)CC5"  
L0N  SMILES            CACTVS                3.385  "CCC(=O)Nc1cccc(c1)c2c([nH]c3ncnc(OCC(C)C)c23)c4ccc(cc4)N5CCN(C)CC5"  
L0N  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CCC(=O)Nc1cccc(c1)c2c3c([nH]c2c4ccc(cc4)N5CCN(CC5)C)ncnc3OCC(C)C"  
L0N  SMILES            "OpenEye OEToolkits"  2.0.7  "CCC(=O)Nc1cccc(c1)c2c3c([nH]c2c4ccc(cc4)N5CCN(CC5)C)ncnc3OCC(C)C"  
#
_pdbx_chem_comp_identifier.comp_id          L0N
_pdbx_chem_comp_identifier.type             "SYSTEMATIC NAME"
_pdbx_chem_comp_identifier.program          "OpenEye OEToolkits"
_pdbx_chem_comp_identifier.program_version  2.0.7
_pdbx_chem_comp_identifier.identifier       "~{N}-[3-[6-[4-(4-methylpiperazin-1-yl)phenyl]-4-(2-methylpropoxy)-7~{H}-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanamide"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
L0N  "Create component"  2019-07-09  PDBE  
L0N  "Initial release"   2019-10-16  RCSB  
##
