data_T9D
#

_chem_comp.id                                   T9D
_chem_comp.name                                 "5-{5-[(piperidin-4-yl)oxy]-2H-isoindol-2-yl}-4-(trifluoromethyl)pyridazin-3(2H)-one"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C18 H17 F3 N4 O2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-03-17
_chem_comp.pdbx_modified_date                   2020-10-02
_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                       378.348
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    T9D
_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       6W65
_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
T9D  C5   C1   C  0  1  N  N  N  -108.116  167.202  22.315   3.979   0.107  -0.015  C5   T9D   1  
T9D  C6   C2   C  0  1  N  N  N  -106.944  167.866  22.680   3.102  -0.958   0.089  C6   T9D   2  
T9D  C7   C3   C  0  1  N  N  N  -106.879  168.663  23.876   3.645  -2.259   0.174  C7   T9D   3  
T9D  C10  C4   C  0  1  N  N  N  -109.171  167.357  23.241   5.356  -0.181  -0.029  C10  T9D   4  
T9D  N12  N1   N  0  1  Y  N  N  -105.727  167.726  22.062   1.723  -0.754   0.110  N12  T9D   5  
T9D  C13  C5   C  0  1  Y  N  N  -105.359  166.500  21.281   1.054  -0.092   1.092  C13  T9D   6  
T9D  C15  C6   C  0  1  Y  N  N  -103.064  165.570  20.415  -1.452   0.438   1.384  C15  T9D   7  
T9D  C17  C7   C  0  1  Y  N  N  -101.126  166.905  20.953  -2.775  -0.420  -0.439  C17  T9D   8  
T9D  C20  C8   C  0  1  Y  N  N  -104.467  168.419  22.333   0.862  -1.184  -0.853  C20  T9D   9  
T9D  C22  C9   C  0  1  N  N  N   -98.925  168.051  20.355  -5.092   0.109  -0.353  C22  T9D  10  
T9D  C24  C10  C  0  1  N  N  N   -98.018  169.099  18.260  -6.833  -0.058   1.429  C24  T9D  11  
T9D  C26  C11  C  0  1  N  N  N   -96.480  168.676  20.133  -7.391   1.030  -0.664  C26  T9D  12  
T9D  F1   F1   F  0  1  N  N  N  -108.178  165.143  20.975   3.459   2.105   1.157  F1   T9D  13  
T9D  C2   C12  C  0  1  N  N  N  -108.401  166.431  20.994   3.477   1.524  -0.116  C2   T9D  14  
T9D  F3   F2   F  0  1  N  N  N  -109.693  166.667  20.595   4.323   2.260  -0.952  F3   T9D  15  
T9D  F4   F3   F  0  1  N  N  N  -107.641  167.015  20.080   2.182   1.524  -0.646  F4   T9D  16  
T9D  N8   N2   N  0  1  N  N  N  -107.901  168.899  24.602   4.935  -2.434   0.154  N8   T9D  17  
T9D  N9   N3   N  0  1  N  N  N  -109.044  168.138  24.332   5.765  -1.461   0.058  N9   T9D  18  
T9D  O11  O1   O  0  1  N  N  N  -110.205  166.702  23.126   6.174   0.722  -0.119  O11  T9D  19  
T9D  C14  C13  C  0  1  Y  N  N  -103.877  166.471  21.091  -0.285  -0.079   0.778  C14  T9D  20  
T9D  C16  C14  C  0  1  Y  N  N  -101.695  165.765  20.360  -2.652   0.264   0.781  C16  T9D  21  
T9D  C18  C15  C  0  1  Y  N  N  -101.954  167.792  21.650  -1.697  -0.952  -1.073  C18  T9D  22  
T9D  C19  C16  C  0  1  Y  N  N  -103.339  167.588  21.712  -0.412  -0.804  -0.503  C19  T9D  23  
T9D  O21  O2   O  0  1  N  N  N   -99.752  167.036  20.927  -4.008  -0.567  -0.993  O21  T9D  24  
T9D  C23  C17  C  0  1  N  N  N   -99.011  168.072  18.826  -5.635  -0.759   0.786  C23  T9D  25  
T9D  N25  N4   N  0  1  N  N  N   -96.644  168.762  18.670  -7.875   0.160   0.416  N25  T9D  26  
T9D  C27  C18  C  0  1  N  N  N   -97.482  167.687  20.745  -6.209   0.361  -1.369  C27  T9D  27  
T9D  H1   H1   H  0  1  N  N  N  -105.927  169.078  24.171   2.988  -3.112   0.256  H1   T9D  28  
T9D  H2   H2   H  0  1  N  N  N  -106.053  165.758  20.915   1.500   0.349   1.971  H2   T9D  29  
T9D  H3   H3   H  0  1  N  N  N  -103.503  164.711  19.929  -1.388   0.968   2.323  H3   T9D  30  
T9D  H4   H4   H  0  1  N  N  N  -104.353  169.348  22.873   1.134  -1.731  -1.744  H4   T9D  31  
T9D  H5   H5   H  0  1  N  N  N   -99.178  169.044  20.755  -4.742   1.060   0.048  H5   T9D  32  
T9D  H6   H6   H  0  1  N  N  N   -98.275  170.099  18.639  -7.231  -0.680   2.230  H6   T9D  33  
T9D  H7   H7   H  0  1  N  N  N   -98.080  169.096  17.162  -6.517   0.902   1.837  H7   T9D  34  
T9D  H8   H8   H  0  1  N  N  N   -95.458  168.339  20.361  -8.194   1.199  -1.381  H8   T9D  35  
T9D  H9   H9   H  0  1  N  N  N   -96.644  169.671  20.572  -7.072   1.985  -0.245  H9   T9D  36  
T9D  H10  H10  H  0  1  N  N  N  -109.804  168.176  24.981   6.716  -1.652   0.047  H10  T9D  37  
T9D  H11  H11  H  0  1  N  N  N  -101.065  165.042  19.862  -3.539   0.662   1.251  H11  T9D  38  
T9D  H12  H12  H  0  1  N  N  N  -101.519  168.646  22.147  -1.819  -1.474  -2.011  H12  T9D  39  
T9D  H13  H13  H  0  1  N  N  N  -100.032  168.346  18.522  -5.948  -1.725   0.389  H13  T9D  40  
T9D  H14  H14  H  0  1  N  N  N   -98.767  167.074  18.433  -4.856  -0.907   1.534  H14  T9D  41  
T9D  H15  H15  H  0  1  N  N  N   -96.401  167.878  18.270  -8.213  -0.717   0.050  H15  T9D  42  
T9D  H17  H17  H  0  1  N  N  N   -97.256  166.674  20.381  -5.841   1.014  -2.160  H17  T9D  43  
T9D  H18  H18  H  0  1  N  N  N   -97.388  167.712  21.841  -6.531  -0.587  -1.799  H18  T9D  44  
#   #
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
T9D  C24  N25  SING  N  N   1  
T9D  C24  C23  SING  N  N   2  
T9D  N25  C26  SING  N  N   3  
T9D  C23  C22  SING  N  N   4  
T9D  F4   C2   SING  N  N   5  
T9D  C26  C27  SING  N  N   6  
T9D  C22  C27  SING  N  N   7  
T9D  C22  O21  SING  N  N   8  
T9D  C16  C15  DOUB  Y  N   9  
T9D  C16  C17  SING  Y  N  10  
T9D  C15  C14  SING  Y  N  11  
T9D  F3   C2   SING  N  N  12  
T9D  O21  C17  SING  N  N  13  
T9D  C17  C18  DOUB  Y  N  14  
T9D  F1   C2   SING  N  N  15  
T9D  C2   C5   SING  N  N  16  
T9D  C14  C13  DOUB  Y  N  17  
T9D  C14  C19  SING  Y  N  18  
T9D  C13  N12  SING  Y  N  19  
T9D  C18  C19  SING  Y  N  20  
T9D  C19  C20  DOUB  Y  N  21  
T9D  N12  C20  SING  Y  N  22  
T9D  N12  C6   SING  N  N  23  
T9D  C5   C6   DOUB  N  N  24  
T9D  C5   C10  SING  N  N  25  
T9D  C6   C7   SING  N  N  26  
T9D  O11  C10  DOUB  N  N  27  
T9D  C10  N9   SING  N  N  28  
T9D  C7   N8   DOUB  N  N  29  
T9D  N9   N8   SING  N  N  30  
T9D  C7   H1   SING  N  N  31  
T9D  C13  H2   SING  N  N  32  
T9D  C15  H3   SING  N  N  33  
T9D  C20  H4   SING  N  N  34  
T9D  C22  H5   SING  N  N  35  
T9D  C24  H6   SING  N  N  36  
T9D  C24  H7   SING  N  N  37  
T9D  C26  H8   SING  N  N  38  
T9D  C26  H9   SING  N  N  39  
T9D  N9   H10  SING  N  N  40  
T9D  C16  H11  SING  N  N  41  
T9D  C18  H12  SING  N  N  42  
T9D  C23  H13  SING  N  N  43  
T9D  C23  H14  SING  N  N  44  
T9D  N25  H15  SING  N  N  45  
T9D  C27  H17  SING  N  N  46  
T9D  C27  H18  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
T9D  SMILES            ACDLabs               12.01  "C1(=C(C=NNC1=O)n2cc3c(c2)ccc(c3)OC4CCNCC4)C(F)(F)F"  
T9D  InChI             InChI                 1.03   "InChI=1S/C18H17F3N4O2/c19-18(20,21)16-15(8-23-24-17(16)26)25-9-11-1-2-14(7-12(11)10-25)27-13-3-5-22-6-4-13/h1-2,7-10,13,22H,3-6H2,(H,24,26)"  
T9D  InChIKey          InChI                 1.03   DPAMCOKMVSYBNR-UHFFFAOYSA-N  
T9D  SMILES_CANONICAL  CACTVS                3.385  "FC(F)(F)C1=C(C=NNC1=O)n2cc3ccc(OC4CCNCC4)cc3c2"  
T9D  SMILES            CACTVS                3.385  "FC(F)(F)C1=C(C=NNC1=O)n2cc3ccc(OC4CCNCC4)cc3c2"  
T9D  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "c1cc2cn(cc2cc1OC3CCNCC3)C4=C(C(=O)NN=C4)C(F)(F)F"  
T9D  SMILES            "OpenEye OEToolkits"  2.0.7  "c1cc2cn(cc2cc1OC3CCNCC3)C4=C(C(=O)NN=C4)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
T9D  "SYSTEMATIC NAME"  ACDLabs               12.01  "5-{5-[(piperidin-4-yl)oxy]-2H-isoindol-2-yl}-4-(trifluoromethyl)pyridazin-3(2H)-one"  
T9D  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "4-(5-piperidin-4-yloxyisoindol-2-yl)-5-(trifluoromethyl)-1~{H}-pyridazin-6-one"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
T9D  "Create component"  2020-03-17  RCSB  
T9D  "Initial release"   2020-10-07  RCSB  
##
