data_FTW
#

_chem_comp.id                                   FTW
_chem_comp.name                                 "5-[(4-methoxynaphthalen-1-yl)methyl]-1-[2-[(2-methyl-1-oxidanyl-propan-2-yl)amino]ethyl]-~{N}-(naphthalen-1-ylmethyl)-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridine-3-carboxamide"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C36 H41 N5 O3"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2018-07-27
_chem_comp.pdbx_modified_date                   2019-12-27
_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                       591.742
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    FTW
_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       6H69
_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
FTW  C8   C1   C  0  1  Y  N  N  17.384  21.981  -7.951  -8.539   1.357   0.522  C8   FTW   1  
FTW  C5   C2   C  0  1  Y  N  N  18.577  22.317  -5.468  -5.963   1.627   1.573  C5   FTW   2  
FTW  C6   C3   C  0  1  Y  N  N  18.592  23.322  -6.399  -6.904   0.877   2.209  C6   FTW   3  
FTW  N1   N1   N  0  1  N  N  N  18.746  18.888  -2.758  -3.154   2.036  -0.099  N1   FTW   4  
FTW  C2   C4   C  0  1  N  N  N  18.597  20.160  -3.455  -3.949   3.219   0.236  C2   FTW   5  
FTW  N3   N2   N  0  1  Y  N  N  19.239  15.249  -0.863  -0.513  -1.151  -0.836  N3   FTW   6  
FTW  C4   C5   C  0  1  Y  N  N  17.958  21.080  -5.744  -6.288   2.277   0.370  C4   FTW   7  
FTW  O1   O1   O  0  1  N  N  N  16.798  18.970  -1.628  -1.366   2.864   0.925  O1   FTW   8  
FTW  C1   C6   C  0  1  N  N  N  17.820  18.400  -1.923  -1.867   1.955   0.293  C1   FTW   9  
FTW  C3   C7   C  0  1  Y  N  N  17.905  20.000  -4.793  -5.343   3.061  -0.314  C3   FTW  10  
FTW  C7   C8   C  0  1  Y  N  N  17.998  23.150  -7.639  -8.189   0.742   1.684  C7   FTW  11  
FTW  C9   C9   C  0  1  Y  N  N  17.337  20.910  -7.021  -7.594   2.140  -0.163  C9   FTW  12  
FTW  C10  C10  C  0  1  Y  N  N  16.674  19.686  -7.298  -7.919   2.790  -1.365  C10  FTW  13  
FTW  C11  C11  C  0  1  Y  N  N  16.633  18.694  -6.372  -6.978   3.541  -2.001  C11  FTW  14  
FTW  C12  C12  C  0  1  Y  N  N  17.239  18.848  -5.138  -5.694   3.675  -1.477  C12  FTW  15  
FTW  C13  C13  C  0  1  Y  N  N  18.151  17.089  -1.326  -1.065   0.762  -0.046  C13  FTW  16  
FTW  N2   N3   N  0  1  Y  N  N  19.240  16.407  -1.668  -1.473  -0.298  -0.724  N2   FTW  17  
FTW  C14  C14  C  0  1  N  N  N  20.370  14.230  -0.970  -0.608  -2.437  -1.532  C14  FTW  18  
FTW  C15  C15  C  0  1  N  N  N  21.624  14.833  -1.542  -1.054  -3.519  -0.547  C15  FTW  19  
FTW  N4   N4   N  0  1  N  N  N  22.262  15.615  -0.510  -1.149  -4.808  -1.245  N4   FTW  20  
FTW  C16  C16  C  0  1  N  N  N  23.388  16.488  -0.950  -1.576  -5.873  -0.328  C16  FTW  21  
FTW  C17  C17  C  0  1  N  N  N  24.198  16.650   0.322  -0.560  -6.005   0.809  C17  FTW  22  
FTW  C18  C18  C  0  1  N  N  N  22.891  17.856  -1.413  -2.949  -5.527   0.252  C18  FTW  23  
FTW  C19  C19  C  0  1  N  N  N  24.288  15.880  -2.090  -1.663  -7.197  -1.089  C19  FTW  24  
FTW  O2   O2   O  0  1  N  N  N  24.827  14.618  -1.754  -2.078  -8.233  -0.197  O2   FTW  25  
FTW  C20  C20  C  0  1  Y  N  N  18.121  15.267  -0.042   0.586  -0.687  -0.226  C20  FTW  26  
FTW  C21  C21  C  0  1  Y  N  N  17.407  16.417  -0.318   0.278   0.531   0.289  C21  FTW  27  
FTW  C22  C22  C  0  1  N  N  N  16.100  16.683   0.398   1.249   1.391   1.049  C22  FTW  28  
FTW  N5   N5   N  0  1  N  N  N  16.030  15.869   1.613   2.609   0.885   0.793  N5   FTW  29  
FTW  C23  C23  C  0  1  N  N  N  14.745  16.054   2.315   3.601   1.610   1.598  C23  FTW  30  
FTW  C24  C24  C  0  1  Y  N  N  13.511  15.516   1.618   4.988   1.242   1.137  C24  FTW  31  
FTW  C25  C25  C  0  1  Y  N  N  12.822  16.301   0.743   5.716   0.322   1.828  C25  FTW  32  
FTW  C26  C26  C  0  1  Y  N  N  11.756  15.841  -0.010   6.997  -0.037   1.416  C26  FTW  33  
FTW  C27  C27  C  0  1  Y  N  N  11.347  14.526   0.106   7.561   0.525   0.306  C27  FTW  34  
FTW  O3   O3   O  0  1  N  N  N  10.312  13.952  -0.570   8.811   0.165  -0.082  O3   FTW  35  
FTW  C28  C28  C  0  1  N  N  N   9.604  14.722  -1.543   9.483  -0.811   0.717  C28  FTW  36  
FTW  C29  C29  C  0  1  Y  N  N  11.997  13.646   1.023   6.836   1.482  -0.433  C29  FTW  37  
FTW  C30  C30  C  0  1  Y  N  N  13.081  14.147   1.813   5.532   1.844  -0.011  C30  FTW  38  
FTW  C31  C31  C  0  1  Y  N  N  13.688  13.257   2.743   4.807   2.793  -0.750  C31  FTW  39  
FTW  C32  C32  C  0  1  Y  N  N  13.280  11.944   2.833   5.367   3.356  -1.857  C32  FTW  40  
FTW  C33  C33  C  0  1  Y  N  N  12.232  11.468   2.053   6.651   3.004  -2.268  C33  FTW  41  
FTW  C34  C34  C  0  1  Y  N  N  11.600  12.284   1.178   7.380   2.083  -1.579  C34  FTW  42  
FTW  C35  C35  C  0  1  N  N  N  16.315  14.420   1.343   2.697  -0.563   1.029  C35  FTW  43  
FTW  C36  C36  C  0  1  N  N  N  17.776  14.224   0.968   1.948  -1.316  -0.080  C36  FTW  44  
FTW  H1   H1   H  0  1  N  N  N  16.924  21.864  -8.921  -9.537   1.240   0.125  H1   FTW  45  
FTW  H2   H2   H  0  1  N  N  N  19.046  22.474  -4.508  -4.972   1.723   1.991  H2   FTW  46  
FTW  H3   H3   H  0  1  N  N  N  19.073  24.260  -6.163  -6.652   0.379   3.133  H3   FTW  47  
FTW  H4   H4   H  0  1  N  N  N  19.578  18.355  -2.911  -3.554   1.310  -0.604  H4   FTW  48  
FTW  H5   H5   H  0  1  N  N  N  19.595  20.592  -3.621  -3.997   3.330   1.320  H5   FTW  49  
FTW  H6   H6   H  0  1  N  N  N  18.003  20.841  -2.828  -3.485   4.104  -0.199  H6   FTW  50  
FTW  H7   H7   H  0  1  N  N  N  18.024  23.952  -8.362  -8.917   0.141   2.209  H7   FTW  51  
FTW  H8   H8   H  0  1  N  N  N  16.197  19.542  -8.256  -8.910   2.694  -1.784  H8   FTW  52  
FTW  H9   H9   H  0  1  N  N  N  16.120  17.772  -6.602  -7.230   4.039  -2.925  H9   FTW  53  
FTW  H10  H10  H  0  1  N  N  N  17.187  18.039  -4.424  -4.966   4.277  -2.001  H10  FTW  54  
FTW  H11  H11  H  0  1  N  N  N  20.044  13.406  -1.621  -1.335  -2.359  -2.340  H11  FTW  55  
FTW  H12  H12  H  0  1  N  N  N  20.591  13.839   0.034   0.366  -2.700  -1.944  H12  FTW  56  
FTW  H13  H13  H  0  1  N  N  N  22.302  14.034  -1.876  -0.327  -3.596   0.262  H13  FTW  57  
FTW  H14  H14  H  0  1  N  N  N  21.370  15.479  -2.395  -2.028  -3.256  -0.135  H14  FTW  58  
FTW  H15  H15  H  0  1  N  N  N  21.565  16.201  -0.096  -1.769  -4.744  -2.039  H15  FTW  59  
FTW  H17  H17  H  0  1  N  N  N  23.561  17.075   1.111  -0.498  -5.061   1.352  H17  FTW  60  
FTW  H18  H18  H  0  1  N  N  N  24.575  15.668   0.644  -0.877  -6.795   1.490  H18  FTW  61  
FTW  H19  H19  H  0  1  N  N  N  25.046  17.324   0.133   0.418  -6.251   0.396  H19  FTW  62  
FTW  H20  H20  H  0  1  N  N  N  22.259  18.301  -0.631  -3.672  -5.433  -0.557  H20  FTW  63  
FTW  H21  H21  H  0  1  N  N  N  23.752  18.513  -1.606  -3.265  -6.317   0.933  H21  FTW  64  
FTW  H22  H22  H  0  1  N  N  N  22.305  17.740  -2.336  -2.886  -4.584   0.795  H22  FTW  65  
FTW  H23  H23  H  0  1  N  N  N  25.118  16.574  -2.289  -2.387  -7.103  -1.899  H23  FTW  66  
FTW  H24  H24  H  0  1  N  N  N  23.677  15.770  -2.998  -0.685  -7.444  -1.503  H24  FTW  67  
FTW  H25  H25  H  0  1  N  N  N  25.359  14.299  -2.473  -2.155  -9.103  -0.613  H25  FTW  68  
FTW  H26  H26  H  0  1  N  N  N  16.040  17.748   0.667   1.171   2.424   0.708  H26  FTW  69  
FTW  H27  H27  H  0  1  N  N  N  15.261  16.425  -0.264   1.031   1.338   2.116  H27  FTW  70  
FTW  H29  H29  H  0  1  N  N  N  14.822  15.554   3.292   3.451   2.683   1.479  H29  FTW  71  
FTW  H30  H30  H  0  1  N  N  N  14.599  17.134   2.467   3.484   1.342   2.648  H30  FTW  72  
FTW  H31  H31  H  0  1  N  N  N  13.122  17.332   0.632   5.293  -0.137   2.709  H31  FTW  73  
FTW  H32  H32  H  0  1  N  N  N  11.244  16.509  -0.687   7.552  -0.769   1.983  H32  FTW  74  
FTW  H33  H33  H  0  1  N  N  N   8.807  14.108  -1.988   9.589  -0.436   1.735  H33  FTW  75  
FTW  H34  H34  H  0  1  N  N  N   9.160  15.605  -1.060   8.902  -1.733   0.729  H34  FTW  76  
FTW  H35  H35  H  0  1  N  N  N  10.300  15.046  -2.331  10.469  -1.008   0.297  H35  FTW  77  
FTW  H36  H36  H  0  1  N  N  N  14.478  13.615   3.386   3.811   3.076  -0.443  H36  FTW  78  
FTW  H37  H37  H  0  1  N  N  N  13.781  11.276   3.518   4.808   4.085  -2.424  H37  FTW  79  
FTW  H38  H38  H  0  1  N  N  N  11.920  10.438   2.146   7.072   3.465  -3.150  H38  FTW  80  
FTW  H39  H39  H  0  1  N  N  N  10.782  11.898   0.587   8.372   1.817  -1.913  H39  FTW  81  
FTW  H40  H40  H  0  1  N  N  N  15.679  14.075   0.514   3.744  -0.867   1.030  H40  FTW  82  
FTW  H41  H41  H  0  1  N  N  N  16.091  13.833   2.246   2.250  -0.801   1.994  H41  FTW  83  
FTW  H42  H42  H  0  1  N  N  N  17.923  13.222   0.539   1.842  -2.366   0.194  H42  FTW  84  
FTW  H43  H43  H  0  1  N  N  N  18.411  14.338   1.859   2.496  -1.233  -1.019  H43  FTW  85  
#   #
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
FTW  C8   C7   DOUB  Y  N   1  
FTW  C8   C9   SING  Y  N   2  
FTW  C7   C6   SING  Y  N   3  
FTW  C10  C9   DOUB  Y  N   4  
FTW  C10  C11  SING  Y  N   5  
FTW  C9   C4   SING  Y  N   6  
FTW  C6   C5   DOUB  Y  N   7  
FTW  C11  C12  DOUB  Y  N   8  
FTW  C4   C5   SING  Y  N   9  
FTW  C4   C3   DOUB  Y  N  10  
FTW  C12  C3   SING  Y  N  11  
FTW  C3   C2   SING  N  N  12  
FTW  C2   N1   SING  N  N  13  
FTW  N1   C1   SING  N  N  14  
FTW  C19  O2   SING  N  N  15  
FTW  C19  C16  SING  N  N  16  
FTW  C1   O1   DOUB  N  N  17  
FTW  C1   C13  SING  N  N  18  
FTW  N2   C13  DOUB  Y  N  19  
FTW  N2   N3   SING  Y  N  20  
FTW  C28  O3   SING  N  N  21  
FTW  C15  C14  SING  N  N  22  
FTW  C15  N4   SING  N  N  23  
FTW  C18  C16  SING  N  N  24  
FTW  C13  C21  SING  Y  N  25  
FTW  C14  N3   SING  N  N  26  
FTW  C16  N4   SING  N  N  27  
FTW  C16  C17  SING  N  N  28  
FTW  N3   C20  SING  Y  N  29  
FTW  O3   C27  SING  N  N  30  
FTW  C21  C20  DOUB  Y  N  31  
FTW  C21  C22  SING  N  N  32  
FTW  C20  C36  SING  N  N  33  
FTW  C26  C27  DOUB  Y  N  34  
FTW  C26  C25  SING  Y  N  35  
FTW  C27  C29  SING  Y  N  36  
FTW  C22  N5   SING  N  N  37  
FTW  C25  C24  DOUB  Y  N  38  
FTW  C36  C35  SING  N  N  39  
FTW  C29  C34  DOUB  Y  N  40  
FTW  C29  C30  SING  Y  N  41  
FTW  C34  C33  SING  Y  N  42  
FTW  C35  N5   SING  N  N  43  
FTW  N5   C23  SING  N  N  44  
FTW  C24  C30  SING  Y  N  45  
FTW  C24  C23  SING  N  N  46  
FTW  C30  C31  DOUB  Y  N  47  
FTW  C33  C32  DOUB  Y  N  48  
FTW  C31  C32  SING  Y  N  49  
FTW  C8   H1   SING  N  N  50  
FTW  C5   H2   SING  N  N  51  
FTW  C6   H3   SING  N  N  52  
FTW  N1   H4   SING  N  N  53  
FTW  C2   H5   SING  N  N  54  
FTW  C2   H6   SING  N  N  55  
FTW  C7   H7   SING  N  N  56  
FTW  C10  H8   SING  N  N  57  
FTW  C11  H9   SING  N  N  58  
FTW  C12  H10  SING  N  N  59  
FTW  C14  H11  SING  N  N  60  
FTW  C14  H12  SING  N  N  61  
FTW  C15  H13  SING  N  N  62  
FTW  C15  H14  SING  N  N  63  
FTW  N4   H15  SING  N  N  64  
FTW  C17  H17  SING  N  N  65  
FTW  C17  H18  SING  N  N  66  
FTW  C17  H19  SING  N  N  67  
FTW  C18  H20  SING  N  N  68  
FTW  C18  H21  SING  N  N  69  
FTW  C18  H22  SING  N  N  70  
FTW  C19  H23  SING  N  N  71  
FTW  C19  H24  SING  N  N  72  
FTW  O2   H25  SING  N  N  73  
FTW  C22  H26  SING  N  N  74  
FTW  C22  H27  SING  N  N  75  
FTW  C23  H29  SING  N  N  76  
FTW  C23  H30  SING  N  N  77  
FTW  C25  H31  SING  N  N  78  
FTW  C26  H32  SING  N  N  79  
FTW  C28  H33  SING  N  N  80  
FTW  C28  H34  SING  N  N  81  
FTW  C28  H35  SING  N  N  82  
FTW  C31  H36  SING  N  N  83  
FTW  C32  H37  SING  N  N  84  
FTW  C33  H38  SING  N  N  85  
FTW  C34  H39  SING  N  N  86  
FTW  C35  H40  SING  N  N  87  
FTW  C35  H41  SING  N  N  88  
FTW  C36  H42  SING  N  N  89  
FTW  C36  H43  SING  N  N  90  
#   #
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
FTW  InChI             InChI                 1.03   "InChI=1S/C36H41N5O3/c1-36(2,24-42)38-18-20-41-32-17-19-40(22-27-15-16-33(44-3)30-14-7-6-13-29(27)30)23-31(32)34(39-41)35(43)37-21-26-11-8-10-25-9-4-5-12-28(25)26/h4-16,38,42H,17-24H2,1-3H3,(H,37,43)"  
FTW  InChIKey          InChI                 1.03   MZJWSMMILGDGIP-UHFFFAOYSA-N  
FTW  SMILES_CANONICAL  CACTVS                3.385  "COc1ccc(CN2CCc3n(CCNC(C)(C)CO)nc(C(=O)NCc4cccc5ccccc45)c3C2)c6ccccc16"  
FTW  SMILES            CACTVS                3.385  "COc1ccc(CN2CCc3n(CCNC(C)(C)CO)nc(C(=O)NCc4cccc5ccccc45)c3C2)c6ccccc16"  
FTW  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "CC(C)(CO)NCCn1c2c(c(n1)C(=O)NCc3cccc4c3cccc4)CN(CC2)Cc5ccc(c6c5cccc6)OC"  
FTW  SMILES            "OpenEye OEToolkits"  2.0.6  "CC(C)(CO)NCCn1c2c(c(n1)C(=O)NCc3cccc4c3cccc4)CN(CC2)Cc5ccc(c6c5cccc6)OC"  
#
_pdbx_chem_comp_identifier.comp_id          FTW
_pdbx_chem_comp_identifier.type             "SYSTEMATIC NAME"
_pdbx_chem_comp_identifier.program          "OpenEye OEToolkits"
_pdbx_chem_comp_identifier.program_version  2.0.6
_pdbx_chem_comp_identifier.identifier       "5-[(4-methoxynaphthalen-1-yl)methyl]-1-[2-[(2-methyl-1-oxidanyl-propan-2-yl)amino]ethyl]-~{N}-(naphthalen-1-ylmethyl)-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridine-3-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
FTW  "Create component"  2018-07-27  RCSB  
FTW  "Initial release"   2020-01-01  RCSB  
##
