data_TV5
#

_chem_comp.id                                   TV5
_chem_comp.name                                 "(3~{R})-2-[(5-chloranylpyridin-2-yl)methyl]-3-(4-chlorophenyl)-4-fluoranyl-3-[(1-oxidanylcyclopropyl)methoxy]-6-(2-oxidanylpropan-2-yl)isoindol-1-one"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C27 H25 Cl2 F N2 O4"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2021-01-13
_chem_comp.pdbx_modified_date                   2021-04-02
_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                       531.403
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    TV5
_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       7BIT
_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
TV5  C1   C1   C   0  1  N  N  N  22.486   3.343  10.738   5.781  -2.644   1.392  C1   TV5   1  
TV5  C2   C2   C   0  1  N  N  N  22.416   3.518  12.251   4.586  -3.173   0.597  C2   TV5   2  
TV5  C3   C3   C   0  1  N  N  N  21.450   2.501  12.849   3.987  -4.381   1.320  C3   TV5   3  
TV5  C5   C4   C   0  1  Y  N  N  22.084   4.955  12.652   3.543  -2.091   0.479  C5   TV5   4  
TV5  C6   C5   C   0  1  Y  N  N  22.990   5.720  13.386   2.717  -2.053  -0.626  C6   TV5   5  
TV5  C7   C6   C   0  1  Y  N  N  22.674   7.034  13.724   1.751  -1.051  -0.737  C7   TV5   6  
TV5  C8   C7   C   0  1  N  N  N  23.461   8.047  14.461   0.743  -0.753  -1.773  C8   TV5   7  
TV5  O9   O1   O   0  1  N  N  N  24.568   7.941  14.932   0.582  -1.396  -2.791  O9   TV5   8  
TV5  C11  C8   C   0  1  N  N  N  23.140  10.422  15.120  -1.058   0.923  -2.215  C11  TV5   9  
TV5  C12  C9   C   0  1  Y  N  N  23.898  11.360  14.209  -2.341   0.184  -1.933  C12  TV5  10  
TV5  C13  C10  C   0  1  Y  N  N  24.923  10.905  13.386  -3.213   0.671  -0.978  C13  TV5  11  
TV5  C14  C11  C   0  1  Y  N  N  25.588  11.813  12.586  -4.394  -0.013  -0.729  C14  TV5  12  
TV5  C15  C12  C   0  1  Y  N  N  25.209  13.127  12.618  -4.653  -1.167  -1.454  C15  TV5  13  
TV5  N18  N1   N   0  1  Y  N  N  23.516  12.646  14.245  -2.619  -0.917  -2.603  N18  TV5  14  
TV5  C19  C13  C   0  1  N  N  R  21.428   9.038  13.803   0.516   0.829  -0.137  C19  TV5  15  
TV5  C21  C14  C   0  1  N  N  N  20.321   8.747  15.967   2.026   2.303  -1.273  C21  TV5  16  
TV5  C22  C15  C   0  1  N  N  N  18.915   8.971  16.426   2.566   3.735  -1.252  C22  TV5  17  
TV5  C24  C16  C   0  1  N  N  N  17.784   8.228  15.807   4.000   3.942  -0.762  C24  TV5  18  
TV5  C25  C17  C   0  1  N  N  N  18.230   7.910  17.215   3.670   4.089  -2.250  C25  TV5  19  
TV5  C26  C18  C   0  1  Y  N  N  21.466   7.594  13.354   1.633  -0.097   0.276  C26  TV5  20  
TV5  C27  C19  C   0  1  Y  N  N  20.541   6.826  12.591   2.463  -0.144   1.375  C27  TV5  21  
TV5  C31  C20  C   0  1  Y  N  N  22.148   9.513  11.398  -0.614   1.715   1.913  C31  TV5  22  
TV5  C35  C21  C   0  1  Y  N  N  20.639  11.824  11.284  -2.600  -0.201   1.730  C35  TV5  23  
TV5  C36  C22  C   0  1  Y  N  N  20.666  11.067  12.445  -1.588  -0.162   0.789  C36  TV5  24  
TV5  O4   O2   O   0  1  N  N  N  23.748   3.253  12.714   5.017  -3.564  -0.708  O4   TV5  25  
TV5  N10  N2   N   0  1  N  N  N  22.690   9.168  14.509   0.029   0.333  -1.429  N10  TV5  26  
TV5  CL1  CL1  CL  0  0  N  N  N  26.035  14.284  11.607  -6.115  -2.064  -1.186  CL1  TV5  27  
TV5  C17  C23  C   0  1  Y  N  N  24.170  13.522  13.463  -3.732  -1.594  -2.394  C17  TV5  28  
TV5  O20  O3   O   0  1  N  N  N  20.322   9.312  14.645   1.010   2.162  -0.278  O20  TV5  29  
TV5  O23  O4   O   0  1  N  N  N  18.667  10.335  16.818   1.609   4.749  -0.939  O23  TV5  30  
TV5  F28  F1   F   0  1  N  N  N  19.363   7.317  12.167   2.344   0.782   2.352  F28  TV5  31  
TV5  C29  C24  C   0  1  Y  N  N  20.877   5.537  12.270   3.416  -1.145   1.480  C29  TV5  32  
TV5  C30  C25  C   0  1  Y  N  N  21.413   9.894  12.523  -0.593   0.793   0.883  C30  TV5  33  
TV5  C32  C26  C   0  1  Y  N  N  22.120  10.260  10.234  -1.628   1.680   2.851  C32  TV5  34  
TV5  C33  C27  C   0  1  Y  N  N  21.373  11.410  10.192  -2.622   0.721   2.760  C33  TV5  35  
TV5  CL2  CL2  CL  0  0  N  N  N  21.334  12.353   8.719  -3.896   0.677   3.938  CL2  TV5  36  
TV5  H38  H1   H   0  1  N  N  N  22.727   2.296  10.500   5.452  -2.345   2.388  H38  TV5  37  
TV5  H37  H2   H   0  1  N  N  N  21.515   3.606  10.293   6.535  -3.426   1.478  H37  TV5  38  
TV5  H39  H3   H   0  1  N  N  N  23.267   4.001  10.329   6.208  -1.783   0.877  H39  TV5  39  
TV5  H42  H4   H   0  1  N  N  N  21.406   2.634  13.940   3.658  -4.082   2.316  H42  TV5  40  
TV5  H41  H5   H   0  1  N  N  N  20.448   2.651  12.420   3.135  -4.758   0.754  H41  TV5  41  
TV5  H40  H6   H   0  1  N  N  N  21.799   1.484  12.618   4.741  -5.163   1.406  H40  TV5  42  
TV5  H44  H7   H   0  1  N  N  N  23.934   5.295  13.692   2.818  -2.795  -1.403  H44  TV5  43  
TV5  H45  H8   H   0  1  N  N  N  23.796  10.169  15.966  -0.822   0.847  -3.276  H45  TV5  44  
TV5  H46  H9   H   0  1  N  N  N  22.252  10.955  15.491  -1.176   1.972  -1.942  H46  TV5  45  
TV5  H47  H10  H   0  1  N  N  N  25.194   9.860  13.373  -2.979   1.573  -0.432  H47  TV5  46  
TV5  H48  H11  H   0  1  N  N  N  26.395  11.491  11.945  -5.094   0.344   0.011  H48  TV5  47  
TV5  H51  H12  H   0  1  N  N  N  20.562   7.674  15.939   1.605   2.089  -2.255  H51  TV5  48  
TV5  H50  H13  H   0  1  N  N  N  21.038   9.267  16.620   2.838   1.606  -1.066  H50  TV5  49  
TV5  H54  H14  H   0  1  N  N  N  16.822   8.732  15.634   4.215   4.852  -0.202  H54  TV5  50  
TV5  H53  H15  H   0  1  N  N  N  17.974   7.512  14.994   4.560   3.058  -0.456  H53  TV5  51  
TV5  H55  H16  H   0  1  N  N  N  17.594   8.183  18.070   4.012   3.302  -2.922  H55  TV5  52  
TV5  H56  H17  H   0  1  N  N  N  18.746   6.962  17.429   3.667   5.095  -2.667  H56  TV5  53  
TV5  H58  H18  H   0  1  N  N  N  22.750   8.617  11.438   0.164   2.461   1.986  H58  TV5  54  
TV5  H60  H19  H   0  1  N  N  N  20.050  12.728  11.235  -3.377  -0.947   1.656  H60  TV5  55  
TV5  H61  H20  H   0  1  N  N  N  20.098  11.392  13.304  -1.575  -0.877  -0.021  H61  TV5  56  
TV5  H43  H21  H   0  1  N  N  N  23.779   3.345  13.659   4.309  -3.910  -1.269  H43  TV5  57  
TV5  H49  H22  H   0  1  N  N  N  23.883  14.563  13.489  -3.925  -2.492  -2.962  H49  TV5  58  
TV5  H52  H23  H   0  1  N  N  N  19.456  10.704  17.198   0.936   4.472  -0.303  H52  TV5  59  
TV5  H57  H24  H   0  1  N  N  N  20.177   4.947  11.697   4.067  -1.182   2.341  H57  TV5  60  
TV5  H59  H25  H   0  1  N  N  N  22.680   9.941   9.367  -1.645   2.400   3.656  H59  TV5  61  
#   #
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
TV5  CL2  C33  SING  N  N   1  
TV5  C33  C32  DOUB  Y  N   2  
TV5  C33  C35  SING  Y  N   3  
TV5  C32  C31  SING  Y  N   4  
TV5  C1   C2   SING  N  N   5  
TV5  C35  C36  DOUB  Y  N   6  
TV5  C31  C30  DOUB  Y  N   7  
TV5  CL1  C15  SING  N  N   8  
TV5  F28  C27  SING  N  N   9  
TV5  C2   C5   SING  N  N  10  
TV5  C2   O4   SING  N  N  11  
TV5  C2   C3   SING  N  N  12  
TV5  C29  C27  DOUB  Y  N  13  
TV5  C29  C5   SING  Y  N  14  
TV5  C36  C30  SING  Y  N  15  
TV5  C30  C19  SING  N  N  16  
TV5  C14  C15  DOUB  Y  N  17  
TV5  C14  C13  SING  Y  N  18  
TV5  C27  C26  SING  Y  N  19  
TV5  C15  C17  SING  Y  N  20  
TV5  C5   C6   DOUB  Y  N  21  
TV5  C26  C7   DOUB  Y  N  22  
TV5  C26  C19  SING  N  N  23  
TV5  C6   C7   SING  Y  N  24  
TV5  C13  C12  DOUB  Y  N  25  
TV5  C17  N18  DOUB  Y  N  26  
TV5  C7   C8   SING  N  N  27  
TV5  C19  N10  SING  N  N  28  
TV5  C19  O20  SING  N  N  29  
TV5  C12  N18  SING  Y  N  30  
TV5  C12  C11  SING  N  N  31  
TV5  C8   N10  SING  N  N  32  
TV5  C8   O9   DOUB  N  N  33  
TV5  N10  C11  SING  N  N  34  
TV5  O20  C21  SING  N  N  35  
TV5  C24  C22  SING  N  N  36  
TV5  C24  C25  SING  N  N  37  
TV5  C21  C22  SING  N  N  38  
TV5  C22  O23  SING  N  N  39  
TV5  C22  C25  SING  N  N  40  
TV5  C1   H38  SING  N  N  41  
TV5  C1   H37  SING  N  N  42  
TV5  C1   H39  SING  N  N  43  
TV5  C3   H42  SING  N  N  44  
TV5  C3   H41  SING  N  N  45  
TV5  C3   H40  SING  N  N  46  
TV5  C6   H44  SING  N  N  47  
TV5  C11  H45  SING  N  N  48  
TV5  C11  H46  SING  N  N  49  
TV5  C13  H47  SING  N  N  50  
TV5  C14  H48  SING  N  N  51  
TV5  C21  H51  SING  N  N  52  
TV5  C21  H50  SING  N  N  53  
TV5  C24  H54  SING  N  N  54  
TV5  C24  H53  SING  N  N  55  
TV5  C25  H55  SING  N  N  56  
TV5  C25  H56  SING  N  N  57  
TV5  C31  H58  SING  N  N  58  
TV5  C35  H60  SING  N  N  59  
TV5  C36  H61  SING  N  N  60  
TV5  O4   H43  SING  N  N  61  
TV5  C17  H49  SING  N  N  62  
TV5  O23  H52  SING  N  N  63  
TV5  C29  H57  SING  N  N  64  
TV5  C32  H59  SING  N  N  65  
#   #
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
TV5  InChI             InChI                 1.03   "InChI=1S/C27H25Cl2FN2O4/c1-25(2,34)17-11-21-23(22(30)12-17)27(36-15-26(35)9-10-26,16-3-5-18(28)6-4-16)32(24(21)33)14-20-8-7-19(29)13-31-20/h3-8,11-13,34-35H,9-10,14-15H2,1-2H3/t27-/m1/s1"  
TV5  InChIKey          InChI                 1.03   LAGWUKAFTJACQB-HHHXNRCGSA-N  
TV5  SMILES_CANONICAL  CACTVS                3.385  "CC(C)(O)c1cc(F)c2c(c1)C(=O)N(Cc3ccc(Cl)cn3)[C@@]2(OCC4(O)CC4)c5ccc(Cl)cc5"  
TV5  SMILES            CACTVS                3.385  "CC(C)(O)c1cc(F)c2c(c1)C(=O)N(Cc3ccc(Cl)cn3)[C]2(OCC4(O)CC4)c5ccc(Cl)cc5"  
TV5  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CC(C)(c1cc2c(c(c1)F)[C@@](N(C2=O)Cc3ccc(cn3)Cl)(c4ccc(cc4)Cl)OCC5(CC5)O)O"  
TV5  SMILES            "OpenEye OEToolkits"  2.0.7  "CC(C)(c1cc2c(c(c1)F)C(N(C2=O)Cc3ccc(cn3)Cl)(c4ccc(cc4)Cl)OCC5(CC5)O)O"  
#
_pdbx_chem_comp_identifier.comp_id          TV5
_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       "(3~{R})-2-[(5-chloranylpyridin-2-yl)methyl]-3-(4-chlorophenyl)-4-fluoranyl-3-[(1-oxidanylcyclopropyl)methoxy]-6-(2-oxidanylpropan-2-yl)isoindol-1-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
TV5  "Create component"  2021-01-13  PDBE  
TV5  "Initial release"   2021-04-07  RCSB  
##
