data_T0F
# 
_chem_comp.id                                    T0F 
_chem_comp.name                                  "(2E,4aR,7aS)-6-[(3M)-3-(2-chlorophenyl)pyridin-2-yl]-7a-(2,5-difluorophenyl)-2-imino-3-methyloctahydro-4H-pyrrolo[3,4-d]pyrimidin-4-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C24 H20 Cl F2 N5 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-08-28 
_chem_comp.pdbx_modified_date                    2024-08-23 
_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                        467.898 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     T0F 
_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        8TYF 
_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.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_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 
T0F C10 C1  C  0 1 Y N N N N N 68.289 16.442 75.518 -3.738 0.146  -0.166 C10 T0F 1  
T0F C9  C2  C  0 1 Y N N N N N 67.532 15.157 75.562 -3.218 -1.239 -0.270 C9  T0F 2  
T0F C14 C3  C  0 1 Y N N N N N 68.636 18.656 76.423 -4.730 2.076  -1.192 C14 T0F 3  
T0F C13 C4  C  0 1 Y N N N N N 69.704 18.850 75.576 -4.708 2.732  0.026  C13 T0F 4  
T0F C12 C5  C  0 1 Y N N N N N 70.080 17.858 74.692 -4.198 2.104  1.147  C12 T0F 5  
T0F C11 C6  C  0 1 Y N N N N N 69.373 16.672 74.668 -3.712 0.813  1.058  C11 T0F 6  
T0F C8  C7  C  0 1 Y N N N N N 67.576 14.451 76.763 -4.078 -2.300 -0.555 C8  T0F 7  
T0F C5  C8  C  0 1 Y N N N N N 66.778 14.577 74.489 -1.853 -1.504 -0.088 C5  T0F 8  
T0F C4  C9  C  0 1 N N N N N N 66.542 16.609 72.997 0.288  -0.971 0.756  C4  T0F 9  
T0F C3  C10 C  0 1 N N S N N N 65.625 16.627 71.762 1.381  -0.013 0.223  C3  T0F 10 
T0F C6  C11 C  0 1 Y N N N N N 66.228 12.758 75.782 -2.189 -3.761 -0.444 C6  T0F 11 
T0F C15 C12 C  0 1 Y N N N N N 67.931 17.466 76.396 -4.248 0.787  -1.293 C15 T0F 12 
T0F C19 C13 C  0 1 Y N N N N N 64.606 19.806 69.976 5.040  -0.709 0.855  C19 T0F 13 
T0F C20 C14 C  0 1 Y N N N N N 65.782 20.307 69.492 5.235  -1.859 0.110  C20 T0F 14 
T0F C21 C15 C  0 1 Y N N N N N 66.946 19.619 69.752 4.185  -2.410 -0.599 C21 T0F 15 
T0F C22 C16 C  0 1 Y N N N N N 66.867 18.453 70.485 2.936  -1.814 -0.562 C22 T0F 16 
T0F C1  C17 C  0 1 N N N N N N 62.828 14.555 69.246 2.199  3.918  -1.331 C1  T0F 17 
T0F C2  C18 C  0 1 N N R N N N 66.134 15.398 70.957 0.856  0.328  -1.188 C2  T0F 18 
T0F N   N1  N  0 1 N N N N N N 63.816 15.006 70.230 1.823  2.603  -0.805 N   T0F 19 
T0F C   C19 C  0 1 N N N N N N 65.149 14.887 69.924 1.316  1.679  -1.633 C   T0F 20 
T0F O   O1  O  0 1 N N N N N N 65.526 14.408 68.869 1.227  1.954  -2.810 O   T0F 21 
T0F C16 C20 C  0 1 N N N N N N 66.399 14.360 72.053 -0.675 0.312  -1.025 C16 T0F 22 
T0F C17 C21 C  0 1 Y N N N N N 65.689 17.930 70.974 2.740  -0.663 0.183  C17 T0F 23 
T0F C18 C22 C  0 1 Y N N N N N 64.522 18.642 70.710 3.791  -0.111 0.891  C18 T0F 24 
T0F C23 C23 C  0 1 N N N N N N 63.410 15.517 71.453 2.003  2.323  0.555  C23 T0F 25 
T0F C7  C24 C  0 1 Y N N N N N 66.914 13.241 76.872 -3.543 -3.576 -0.641 C7  T0F 26 
T0F F   F1  F  0 1 N N N N N N 63.456 20.486 69.724 6.065  -0.172 1.552  F   T0F 27 
T0F F1  F2  F  0 1 N N N N N N 68.025 17.801 70.733 1.910  -2.353 -1.255 F1  T0F 28 
T0F N1  N2  N  0 1 N N N N N N 66.604 15.166 73.258 -0.980 -0.463 0.191  N1  T0F 29 
T0F N2  N3  N  0 1 Y N N N N N 66.149 13.398 74.608 -1.393 -2.741 -0.181 N2  T0F 30 
T0F N3  N4  N  0 1 N N N N N N 64.254 16.290 72.161 1.372  1.199  1.054  N3  T0F 31 
T0F N4  N5  N  0 1 N N N N N N 62.252 15.132 71.865 2.734  3.089  1.312  N4  T0F 32 
T0F CL  CL1 CL 0 0 N N N N N N 69.864 15.458 73.532 -3.073 0.025  2.466  CL  T0F 33 
T0F H11 H1  H  0 1 N N N N N N 68.347 19.436 77.112 -5.126 2.574  -2.065 H11 T0F 34 
T0F H10 H2  H  0 1 N N N N N N 70.250 19.782 75.603 -5.086 3.741  0.101  H10 T0F 35 
T0F H9  H3  H  0 1 N N N N N N 70.918 18.008 74.027 -4.183 2.621  2.095  H9  T0F 36 
T0F H8  H4  H  0 1 N N N N N N 68.125 14.847 77.605 -5.134 -2.131 -0.705 H8  T0F 37 
T0F H4  H5  H  0 1 N N N N N N 67.535 17.025 72.772 0.475  -1.988 0.410  H4  T0F 38 
T0F H5  H6  H  0 1 N N N N N N 66.098 17.156 73.841 0.257  -0.942 1.845  H5  T0F 39 
T0F H6  H7  H  0 1 N N N N N N 65.724 11.808 75.878 -1.773 -4.755 -0.511 H6  T0F 40 
T0F H12 H8  H  0 1 N N N N N N 67.093 17.328 77.063 -4.266 0.277  -2.245 H12 T0F 41 
T0F H16 H9  H  0 1 N N N N N N 65.798 21.222 68.918 6.210  -2.324 0.081  H16 T0F 42 
T0F H17 H10 H  0 1 N N N N N N 67.897 19.983 69.391 4.338  -3.307 -1.181 H17 T0F 43 
T0F H3  H11 H  0 1 N N N N N N 61.815 14.718 69.642 2.595  4.533  -0.523 H3  T0F 44 
T0F H2  H12 H  0 1 N N N N N N 62.953 15.125 68.313 2.960  3.797  -2.102 H2  T0F 45 
T0F H1  H13 H  0 1 N N N N N N 62.975 13.484 69.044 1.321  4.402  -1.760 H1  T0F 46 
T0F H   H14 H  0 1 N N N N N N 67.082 15.659 70.465 1.166  -0.436 -1.901 H   T0F 47 
T0F H13 H15 H  0 1 N N N N N N 67.296 13.767 71.822 -1.046 1.331  -0.918 H13 T0F 48 
T0F H14 H16 H  0 1 N N N N N N 65.536 13.689 72.173 -1.135 -0.163 -1.892 H14 T0F 49 
T0F H15 H17 H  0 1 N N N N N N 63.568 18.289 71.074 3.638  0.786  1.473  H15 T0F 50 
T0F H7  H18 H  0 1 N N N N N N 66.936 12.685 77.798 -4.182 -4.420 -0.856 H7  T0F 51 
T0F H18 H19 H  0 1 N N N N N N 63.921 16.664 73.027 0.937  1.210  1.921  H18 T0F 52 
T0F H19 H20 H  0 1 N N N N N N 61.814 14.506 71.220 3.166  3.872  0.937  H19 T0F 53 
# 
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 
T0F O   C   DOUB N N 1  
T0F C   N   SING N N 2  
T0F C1  N   SING N N 3  
T0F C   C2  SING N N 4  
T0F C2  C3  SING N N 5  
T0F C4  C3  SING N N 6  
T0F N1  C4  SING N N 7  
T0F C5  N1  SING N N 8  
T0F C5  N2  DOUB Y N 9  
T0F N2  C6  SING Y N 10 
T0F C6  C7  DOUB Y N 11 
T0F C7  C8  SING Y N 12 
T0F C8  C9  DOUB Y N 13 
T0F C9  C5  SING Y N 14 
T0F C10 C9  SING N N 15 
T0F C10 C11 DOUB Y N 16 
T0F CL  C11 SING N N 17 
T0F C11 C12 SING Y N 18 
T0F C12 C13 DOUB Y N 19 
T0F C13 C14 SING Y N 20 
T0F C14 C15 DOUB Y N 21 
T0F C15 C10 SING Y N 22 
T0F C16 N1  SING N N 23 
T0F C2  C16 SING N N 24 
T0F C3  C17 SING N N 25 
T0F C17 C18 DOUB Y N 26 
T0F C18 C19 SING Y N 27 
T0F F   C19 SING N N 28 
T0F C19 C20 DOUB Y N 29 
T0F C20 C21 SING Y N 30 
T0F C21 C22 DOUB Y N 31 
T0F C17 C22 SING Y N 32 
T0F C22 F1  SING N N 33 
T0F N3  C3  SING N N 34 
T0F C23 N3  SING N N 35 
T0F N   C23 SING N N 36 
T0F N4  C23 DOUB N N 37 
T0F C14 H11 SING N N 38 
T0F C13 H10 SING N N 39 
T0F C12 H9  SING N N 40 
T0F C8  H8  SING N N 41 
T0F C4  H4  SING N N 42 
T0F C4  H5  SING N N 43 
T0F C6  H6  SING N N 44 
T0F C15 H12 SING N N 45 
T0F C20 H16 SING N N 46 
T0F C21 H17 SING N N 47 
T0F C1  H3  SING N N 48 
T0F C1  H2  SING N N 49 
T0F C1  H1  SING N N 50 
T0F C2  H   SING N N 51 
T0F C16 H13 SING N N 52 
T0F C16 H14 SING N N 53 
T0F C18 H15 SING N N 54 
T0F C7  H7  SING N N 55 
T0F N3  H18 SING N N 56 
T0F N4  H19 SING N N 57 
# 
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 
T0F SMILES           ACDLabs              12.01 "Clc1ccccc1c1cccnc1N1CC2(NC(=N)N(C)C(=O)C2C1)c1cc(F)ccc1F"                                                                                                                         
T0F InChI            InChI                1.06  "InChI=1S/C24H20ClF2N5O/c1-31-22(33)18-12-32(21-16(6-4-10-29-21)15-5-2-3-7-19(15)25)13-24(18,30-23(31)28)17-11-14(26)8-9-20(17)27/h2-11,18H,12-13H2,1H3,(H2,28,30)/t18-,24+/m0/s1" 
T0F InChIKey         InChI                1.06  FCCKGIKLSVNPII-MHECFPHRSA-N                                                                                                                                                        
T0F SMILES_CANONICAL CACTVS               3.385 "CN1C(=N)N[C@]2(CN(C[C@H]2C1=O)c3ncccc3c4ccccc4Cl)c5cc(F)ccc5F"                                                                                                                    
T0F SMILES           CACTVS               3.385 "CN1C(=N)N[C]2(CN(C[CH]2C1=O)c3ncccc3c4ccccc4Cl)c5cc(F)ccc5F"                                                                                                                      
T0F SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "[H]/N=C/1\N[C@]2(CN(C[C@H]2C(=O)N1C)c3c(cccn3)c4ccccc4Cl)c5cc(ccc5F)F"                                                                                                            
T0F SMILES           "OpenEye OEToolkits" 2.0.7 "CN1C(=O)C2CN(CC2(NC1=N)c3cc(ccc3F)F)c4c(cccn4)c5ccccc5Cl"                                                                                                                         
# 
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 
T0F "SYSTEMATIC NAME" ACDLabs              12.01 "(2E,4aR,7aS)-6-[(3M)-3-(2-chlorophenyl)pyridin-2-yl]-7a-(2,5-difluorophenyl)-2-imino-3-methyloctahydro-4H-pyrrolo[3,4-d]pyrimidin-4-one"                              
T0F "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(4~{a}~{R},7~{a}~{S})-2-azanylidene-7~{a}-[2,5-bis(fluoranyl)phenyl]-6-[3-(2-chlorophenyl)pyridin-2-yl]-3-methyl-1,4~{a},5,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-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 
T0F "Create component" 2023-08-28 RCSB 
T0F "Initial release"  2024-08-28 RCSB 
# 
