data_TVH
#

_chem_comp.id                                   TVH
_chem_comp.name                                 "(3~{R})-4-chloranyl-3-(4-chlorophenyl)-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-2-[(4-nitrophenyl)methyl]isoindol-1-one"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C26 H22 Cl2 N2 O5"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2021-01-14
_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                       513.369
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    TVH
_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       7BJ0
_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
TVH  C2   C1   C    0  1  N  N  N  -35.871  17.116  -4.537   4.233  -0.813   2.765  C2   TVH   1  
TVH  C3   C2   C    0  1  N  N  N  -36.025  15.993  -5.534   2.833  -1.422   2.855  C3   TVH   2  
TVH  C6   C3   C    0  1  N  N  R  -39.151  14.287  -4.452   1.288   0.497   0.064  C6   TVH   3  
TVH  C8   C4   C    0  1  N  N  N  -39.844  16.547  -3.423  -0.392   1.110   1.963  C8   TVH   4  
TVH  C10  C5   C    0  1  Y  N  N  -40.476  17.311  -1.126  -2.629   2.086   1.411  C10  TVH   5  
TVH  C11  C6   C    0  1  Y  N  N  -41.269  17.251  -0.001  -3.944   1.956   1.002  C11  TVH   6  
TVH  C12  C7   C    0  1  Y  N  N  -42.304  16.350   0.041  -4.455   0.706   0.706  C12  TVH   7  
TVH  C13  C8   C    0  1  Y  N  N  -42.568  15.507  -1.008  -3.651  -0.413   0.819  C13  TVH   8  
TVH  C14  C9   C    0  1  Y  N  N  -41.773  15.567  -2.134  -2.337  -0.283   1.227  C14  TVH   9  
TVH  O17  O1   O    0  1  N  N  N  -43.612  15.205   1.561  -6.570   1.553   0.171  O17  TVH  10  
TVH  C21  C10  C    0  1  Y  N  N  -41.225  14.041  -7.480   1.963   3.590  -1.770  C21  TVH  11  
TVH  C22  C11  C    0  1  Y  N  N  -40.764  12.916  -8.158   2.852   3.252  -2.769  C22  TVH  12  
TVH  C23  C12  C    0  1  Y  N  N  -39.725  12.180  -7.626   3.293   1.947  -2.900  C23  TVH  13  
TVH  C24  C13  C    0  1  Y  N  N  -39.152  12.569  -6.422   2.844   0.969  -2.026  C24  TVH  14  
TVH  C26  C14  C    0  1  Y  N  N  -39.603  13.677  -5.750   1.957   1.296  -1.026  C26  TVH  15  
TVH  C27  C15  C    0  1  Y  N  N  -39.345  13.404  -3.226   0.436  -0.590  -0.539  C27  TVH  16  
TVH  C28  C16  C    0  1  Y  N  N  -38.550  13.592  -2.108  -0.869  -0.321  -0.907  C28  TVH  17  
TVH  C35  C17  C    0  1  N  N  N  -34.881  15.039  -5.676   2.452  -2.126   4.159  C35  TVH  18  
TVH  O1   O2   O    0  1  N  N  N  -35.413  16.623  -3.291   4.405  -0.203   1.484  O1   TVH  19  
TVH  C4   C18  C    0  1  N  N  N  -37.416  15.429  -5.709   1.732  -0.658   2.117  C4   TVH  20  
TVH  O5   O3   O    0  1  N  N  N  -37.774  14.666  -4.550   2.271  -0.073   0.930  O5   TVH  21  
TVH  N7   N1   N    0  1  N  N  N  -40.047  15.447  -4.357   0.447   1.441   0.809  N7   TVH  22  
TVH  C9   C19  C    0  1  Y  N  N  -40.718  16.471  -2.203  -1.825   0.968   1.518  C9   TVH  23  
TVH  N15  N2   N    1  1  N  N  N  -43.146  16.288   1.238  -5.862   0.566   0.270  N15  TVH  24  
TVH  O16  O4   O   -1  1  N  N  N  -43.253  17.295   1.919  -6.312  -0.535   0.009  O16  TVH  25  
TVH  C18  C20  C    0  1  N  N  N  -40.933  15.536  -5.381   0.575   2.661   0.258  C18  TVH  26  
TVH  O19  O5   O    0  1  N  N  N  -41.792  16.400  -5.497   0.005   3.662   0.647  O19  TVH  27  
TVH  C20  C21  C    0  1  Y  N  N  -40.637  14.407  -6.281   1.506   2.611  -0.886  C20  TVH  28  
TVH  CL1  CL1  CL   0  0  N  N  N  -37.853  11.644  -5.763   3.400  -0.667  -2.194  CL1  TVH  29  
TVH  C29  C22  C    0  1  Y  N  N  -38.712  12.801  -0.990  -1.650  -1.318  -1.460  C29  TVH  30  
TVH  C30  C23  C    0  1  Y  N  N  -39.673  11.817  -0.986  -1.127  -2.585  -1.645  C30  TVH  31  
TVH  CL2  CL2  CL   0  0  N  N  N  -39.872  10.825   0.428  -2.108  -3.838  -2.339  CL2  TVH  32  
TVH  C32  C24  C    0  1  Y  N  N  -40.471  11.610  -2.072   0.180  -2.854  -1.276  C32  TVH  33  
TVH  C33  C25  C    0  1  Y  N  N  -40.311  12.401  -3.197   0.962  -1.855  -0.728  C33  TVH  34  
TVH  C34  C26  C    0  1  N  N  N  -35.156  16.042  -6.753   2.728  -2.948   2.898  C34  TVH  35  
TVH  H38  H1   H    0  1  N  N  N  -35.145  17.846  -4.925   4.353  -0.060   3.544  H38  TVH  36  
TVH  H37  H2   H    0  1  N  N  N  -36.845  17.608  -4.394   4.979  -1.596   2.898  H37  TVH  37  
TVH  H41  H3   H    0  1  N  N  N  -38.793  16.538  -3.099  -0.053   0.171   2.401  H41  TVH  38  
TVH  H42  H4   H    0  1  N  N  N  -40.058  17.491  -3.946  -0.319   1.905   2.705  H42  TVH  39  
TVH  H43  H5   H    0  1  N  N  N  -39.660  18.017  -1.170  -2.230   3.063   1.642  H43  TVH  40  
TVH  H44  H6   H    0  1  N  N  N  -41.079  17.905   0.837  -4.571   2.830   0.915  H44  TVH  41  
TVH  H45  H7   H    0  1  N  N  N  -43.387  14.805  -0.953  -4.051  -1.390   0.588  H45  TVH  42  
TVH  H46  H8   H    0  1  N  N  N  -41.971  14.908  -2.967  -1.710  -1.158   1.316  H46  TVH  43  
TVH  H47  H9   H    0  1  N  N  N  -42.037  14.625  -7.887   1.622   4.610  -1.671  H47  TVH  44  
TVH  H48  H10  H    0  1  N  N  N  -41.216  12.621  -9.093   3.206   4.010  -3.452  H48  TVH  45  
TVH  H49  H11  H    0  1  N  N  N  -39.359  11.306  -8.143   3.990   1.690  -3.684  H49  TVH  46  
TVH  H50  H12  H    0  1  N  N  N  -37.796  14.365  -2.112  -1.278   0.668  -0.763  H50  TVH  47  
TVH  H57  H13  H    0  1  N  N  N  -35.075  13.971  -5.857   3.199  -2.155   4.952  H57  TVH  48  
TVH  H56  H14  H    0  1  N  N  N  -33.992  15.148  -5.037   1.416  -2.045   4.491  H56  TVH  49  
TVH  H36  H15  H    0  1  N  N  N  -35.323  17.344  -2.679   5.273   0.204   1.356  H36  TVH  50  
TVH  H39  H16  H    0  1  N  N  N  -38.132  16.254  -5.840   0.929  -1.346   1.850  H39  TVH  51  
TVH  H40  H17  H    0  1  N  N  N  -37.439  14.779  -6.596   1.338   0.127   2.763  H40  TVH  52  
TVH  H51  H18  H    0  1  N  N  N  -38.088  12.953  -0.122  -2.670  -1.108  -1.747  H51  TVH  53  
TVH  H52  H19  H    0  1  N  N  N  -41.223  10.835  -2.055   0.589  -3.843  -1.420  H52  TVH  54  
TVH  H53  H20  H    0  1  N  N  N  -40.941  12.239  -4.059   1.983  -2.063  -0.445  H53  TVH  55  
TVH  H54  H21  H    0  1  N  N  N  -34.469  16.888  -6.905   1.874  -3.408   2.401  H54  TVH  56  
TVH  H55  H22  H    0  1  N  N  N  -35.552  15.711  -7.725   3.656  -3.517   2.862  H55  TVH  57  
#   #
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
TVH  C22  C23  DOUB  Y  N   1  
TVH  C22  C21  SING  Y  N   2  
TVH  C23  C24  SING  Y  N   3  
TVH  C21  C20  DOUB  Y  N   4  
TVH  C34  C35  SING  N  N   5  
TVH  C34  C3   SING  N  N   6  
TVH  C24  CL1  SING  N  N   7  
TVH  C24  C26  DOUB  Y  N   8  
TVH  C20  C26  SING  Y  N   9  
TVH  C20  C18  SING  N  N  10  
TVH  C26  C6   SING  N  N  11  
TVH  C4   C3   SING  N  N  12  
TVH  C4   O5   SING  N  N  13  
TVH  C35  C3   SING  N  N  14  
TVH  C3   C2   SING  N  N  15  
TVH  O19  C18  DOUB  N  N  16  
TVH  C18  N7   SING  N  N  17  
TVH  O5   C6   SING  N  N  18  
TVH  C2   O1   SING  N  N  19  
TVH  C6   N7   SING  N  N  20  
TVH  C6   C27  SING  N  N  21  
TVH  N7   C8   SING  N  N  22  
TVH  C8   C9   SING  N  N  23  
TVH  C27  C33  DOUB  Y  N  24  
TVH  C27  C28  SING  Y  N  25  
TVH  C33  C32  SING  Y  N  26  
TVH  C9   C14  DOUB  Y  N  27  
TVH  C9   C10  SING  Y  N  28  
TVH  C14  C13  SING  Y  N  29  
TVH  C28  C29  DOUB  Y  N  30  
TVH  C32  C30  DOUB  Y  N  31  
TVH  C10  C11  DOUB  Y  N  32  
TVH  C13  C12  DOUB  Y  N  33  
TVH  C29  C30  SING  Y  N  34  
TVH  C30  CL2  SING  N  N  35  
TVH  C11  C12  SING  Y  N  36  
TVH  C12  N15  SING  N  N  37  
TVH  N15  O17  DOUB  N  N  38  
TVH  N15  O16  SING  N  N  39  
TVH  C2   H38  SING  N  N  40  
TVH  C2   H37  SING  N  N  41  
TVH  C8   H41  SING  N  N  42  
TVH  C8   H42  SING  N  N  43  
TVH  C10  H43  SING  N  N  44  
TVH  C11  H44  SING  N  N  45  
TVH  C13  H45  SING  N  N  46  
TVH  C14  H46  SING  N  N  47  
TVH  C21  H47  SING  N  N  48  
TVH  C22  H48  SING  N  N  49  
TVH  C23  H49  SING  N  N  50  
TVH  C28  H50  SING  N  N  51  
TVH  C35  H57  SING  N  N  52  
TVH  C35  H56  SING  N  N  53  
TVH  O1   H36  SING  N  N  54  
TVH  C4   H39  SING  N  N  55  
TVH  C4   H40  SING  N  N  56  
TVH  C29  H51  SING  N  N  57  
TVH  C32  H52  SING  N  N  58  
TVH  C33  H53  SING  N  N  59  
TVH  C34  H54  SING  N  N  60  
TVH  C34  H55  SING  N  N  61  
#   #
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
TVH  InChI             InChI                 1.03   "InChI=1S/C26H22Cl2N2O5/c27-19-8-6-18(7-9-19)26(35-16-25(15-31)12-13-25)23-21(2-1-3-22(23)28)24(32)29(26)14-17-4-10-20(11-5-17)30(33)34/h1-11,31H,12-16H2/t26-/m1/s1"  
TVH  InChIKey          InChI                 1.03   DWRQUFAXBKEFJN-AREMUKBSSA-N  
TVH  SMILES_CANONICAL  CACTVS                3.385  "OCC1(CC1)CO[C@]2(N(Cc3ccc(cc3)[N+]([O-])=O)C(=O)c4cccc(Cl)c24)c5ccc(Cl)cc5"  
TVH  SMILES            CACTVS                3.385  "OCC1(CC1)CO[C]2(N(Cc3ccc(cc3)[N+]([O-])=O)C(=O)c4cccc(Cl)c24)c5ccc(Cl)cc5"  
TVH  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "c1cc2c(c(c1)Cl)[C@@](N(C2=O)Cc3ccc(cc3)[N+](=O)[O-])(c4ccc(cc4)Cl)OCC5(CC5)CO"  
TVH  SMILES            "OpenEye OEToolkits"  2.0.7  "c1cc2c(c(c1)Cl)C(N(C2=O)Cc3ccc(cc3)[N+](=O)[O-])(c4ccc(cc4)Cl)OCC5(CC5)CO"  
#
_pdbx_chem_comp_identifier.comp_id          TVH
_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})-4-chloranyl-3-(4-chlorophenyl)-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-2-[(4-nitrophenyl)methyl]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
TVH  "Create component"  2021-01-14  PDBE  
TVH  "Initial release"   2021-04-07  RCSB  
##
