data_XF3
# 
_chem_comp.id                                    XF3 
_chem_comp.name                                  "1-[5-{2-cyclopropyl-6-[(oxan-4-yl)methoxy]pyridine-4-carbonyl}-3,4,5,6-tetrahydropyrrolo[3,4-c]pyrrole-2(1H)-carbonyl]piperidine-4-sulfonamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C27 H37 N5 O6 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-06-06 
_chem_comp.pdbx_modified_date                    2024-12-13 
_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                        559.678 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     XF3 
_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        7G2Q 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_chem_comp.pdbx_pcm                              ? 
# 
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 
XF3 C10 C1  C 0 1 N N N N N N -12.463 10.721 49.910 -0.525 2.360  0.351  C10 XF3 1  
XF3 C11 C2  C 0 1 N N N N N N -11.481 11.464 50.754 -1.891 1.717  0.449  C11 XF3 2  
XF3 C15 C3  C 0 1 Y N N N N N -13.035 7.078  45.945 3.343  0.854  0.073  C15 XF3 3  
XF3 C16 C4  C 0 1 Y N N N N N -12.243 6.882  44.831 4.175  -0.251 -0.053 C16 XF3 4  
XF3 C18 C5  C 0 1 Y N N N N N -11.909 9.112  44.497 6.033  1.091  -0.333 C18 XF3 5  
XF3 C19 C6  C 0 1 Y N N N N N -12.701 9.427  45.580 5.277  2.240  -0.230 C19 XF3 6  
XF3 C20 C7  C 0 1 N N N N N N -11.206 10.110 43.700 7.519  1.198  -0.563 C20 XF3 7  
XF3 C21 C8  C 0 1 N N N N N N -10.027 9.733  42.834 8.000  1.350  -2.007 C21 XF3 8  
XF3 C22 C9  C 0 1 N N N N N N -11.342 10.124 42.204 8.063  2.542  -1.051 C22 XF3 9  
XF3 C24 C10 C 0 1 N N N N N N -11.273 5.302  43.381 4.555  -2.595 -0.111 C24 XF3 10 
XF3 C25 C11 C 0 1 N N N N N N -11.204 3.781  43.287 3.785  -3.912 0.005  C25 XF3 11 
XF3 C26 C12 C 0 1 N N N N N N -10.614 3.486  41.925 4.731  -5.085 -0.265 C26 XF3 12 
XF3 C27 C13 C 0 1 N N N N N N -10.370 1.957  41.786 3.971  -6.400 -0.070 C27 XF3 13 
XF3 N1  N1  N 0 1 N N N N N N -10.615 12.397 53.509 -4.775 1.468  0.785  N1  XF3 14 
XF3 C2  C14 C 0 1 N N N N N N -11.942 12.207 53.187 -4.221 2.677  0.563  C2  XF3 15 
XF3 O3  O1  O 0 1 N N N N N N -12.833 12.536 54.020 -4.930 3.657  0.437  O3  XF3 16 
XF3 N4  N2  N 0 1 N N N N N N -12.304 11.708 51.950 -2.881 2.799  0.480  N4  XF3 17 
XF3 C5  C15 C 0 1 N N N N N N -13.743 11.436 51.703 -2.106 4.042  0.401  C5  XF3 18 
XF3 C6  C16 C 0 1 N N N N N N -13.679 10.674 50.426 -0.645 3.656  0.324  C6  XF3 19 
XF3 C7  C17 C 0 1 N N N N N N -14.632 9.905  49.602 0.721  4.300  0.226  C7  XF3 20 
XF3 N8  N3  N 0 1 N N N N N N -13.720 9.522  48.437 1.711  3.218  0.195  N8  XF3 21 
XF3 C9  C18 C 0 1 N N N N N N -12.343 10.010 48.630 0.935  1.974  0.269  C9  XF3 22 
XF3 C12 C19 C 0 1 N N N N N N -14.170 8.713  47.433 3.050  3.340  0.112  C12 XF3 23 
XF3 O13 O2  O 0 1 N N N N N N -15.335 8.272  47.446 3.563  4.441  0.141  O13 XF3 24 
XF3 C14 C20 C 0 1 Y N N N N N -13.269 8.359  46.317 3.898  2.131  -0.016 C14 XF3 25 
XF3 N17 N4  N 0 1 Y N N N N N -11.697 7.844  44.108 5.473  -0.101 -0.248 N17 XF3 26 
XF3 O23 O3  O 0 1 N N N N N N -12.039 5.579  44.527 3.648  -1.499 0.027  O23 XF3 27 
XF3 O28 O4  O 0 1 N N N N N N -9.513  1.501  42.825 3.439  -6.448 1.255  O28 XF3 28 
XF3 C29 C21 C 0 1 N N N N N N -10.057 1.722  44.126 2.511  -5.403 1.550  C29 XF3 29 
XF3 C30 C22 C 0 1 N N N N N N -10.281 3.234  44.379 3.212  -4.048 1.420  C30 XF3 30 
XF3 C31 C23 C 0 1 N N N N N N -10.153 13.316 54.564 -3.955 0.250  0.747  C31 XF3 31 
XF3 C32 C24 C 0 1 N N N N N N -8.761  13.712 54.148 -4.593 -0.743 -0.229 C32 XF3 32 
XF3 C33 C25 C 0 1 N N N N N N -7.821  12.501 54.285 -6.051 -0.980 0.171  C33 XF3 33 
XF3 C34 C26 C 0 1 N N N N N N -8.357  11.363 53.408 -6.824 0.338  0.093  C34 XF3 34 
XF3 C35 C27 C 0 1 N N N N N N -9.868  11.081 53.688 -6.210 1.345  1.077  C35 XF3 35 
XF3 S36 S1  S 0 1 N N N N N N -6.150  12.905 53.856 -6.799 -2.188 -0.957 S36 XF3 36 
XF3 O37 O5  O 0 1 N N N N N N -5.651  13.872 54.778 -6.830 -1.678 -2.283 O37 XF3 37 
XF3 O38 O6  O 0 1 N N N N N N -5.410  11.615 53.748 -6.310 -3.494 -0.685 O38 XF3 38 
XF3 N39 N5  N 0 1 N N N N N N -6.370  13.587 52.392 -8.391 -2.245 -0.504 N39 XF3 39 
XF3 H47 H1  H 0 1 N N N N N N -11.163 12.404 50.279 -2.064 1.080  -0.419 H47 XF3 40 
XF3 H46 H2  H 0 1 N N N N N N -10.596 10.852 50.985 -1.957 1.125  1.362  H46 XF3 41 
XF3 H48 H3  H 0 1 N N N N N N -13.450 6.246  46.495 2.282  0.727  0.234  H48 XF3 42 
XF3 H49 H4  H 0 1 N N N N N N -12.883 10.455 45.858 5.743  3.211  -0.313 H49 XF3 43 
XF3 H50 H5  H 0 1 N N N N N N -11.129 11.107 44.159 8.143  0.618  0.117  H50 XF3 44 
XF3 H51 H6  H 0 1 N N N N N N -9.160  10.406 42.761 8.942  0.871  -2.277 H51 XF3 45 
XF3 H52 H7  H 0 1 N N N N N N -9.685  8.688  42.793 7.243  1.373  -2.791 H52 XF3 46 
XF3 H54 H8  H 0 1 N N N N N N -11.958 9.364  41.701 7.347  3.349  -1.204 H54 XF3 47 
XF3 H53 H9  H 0 1 N N N N N N -11.432 11.081 41.669 9.045  2.848  -0.691 H53 XF3 48 
XF3 H56 H10 H 0 1 N N N N N N -11.757 5.720  42.486 5.308  -2.545 0.676  H56 XF3 49 
XF3 H55 H11 H 0 1 N N N N N N -10.263 5.726  43.483 5.042  -2.544 -1.084 H55 XF3 50 
XF3 H57 H12 H 0 1 N N N N N N -12.209 3.343  43.378 2.972  -3.924 -0.721 H57 XF3 51 
XF3 H59 H13 H 0 1 N N N N N N -11.313 3.818  41.143 5.101  -5.027 -1.289 H59 XF3 52 
XF3 H58 H14 H 0 1 N N N N N N -9.659  4.021  41.815 5.571  -5.043 0.429  H58 XF3 53 
XF3 H60 H15 H 0 1 N N N N N N -11.332 1.428  41.850 3.157  -6.459 -0.791 H60 XF3 54 
XF3 H61 H16 H 0 1 N N N N N N -9.902  1.751  40.812 4.651  -7.239 -0.219 H61 XF3 55 
XF3 H40 H17 H 0 1 N N N N N N -14.183 10.833 52.511 -2.390 4.600  -0.491 H40 XF3 56 
XF3 H41 H18 H 0 1 N N N N N N -14.315 12.368 51.588 -2.284 4.647  1.291  H41 XF3 57 
XF3 H42 H19 H 0 1 N N N N N N -15.010 9.019  50.134 0.787  4.890  -0.688 H42 XF3 58 
XF3 H43 H20 H 0 1 N N N N N N -15.479 10.524 49.272 0.894  4.936  1.094  H43 XF3 59 
XF3 H44 H21 H 0 1 N N N N N N -11.627 9.178  48.698 1.217  1.414  1.161  H44 XF3 60 
XF3 H45 H22 H 0 1 N N N N N N -12.040 10.689 47.820 1.115  1.372  -0.622 H45 XF3 61 
XF3 H63 H23 H 0 1 N N N N N N -11.020 1.196  44.209 1.677  -5.449 0.850  H63 XF3 62 
XF3 H62 H24 H 0 1 N N N N N N -9.359  1.330  44.880 2.139  -5.523 2.567  H62 XF3 63 
XF3 H65 H25 H 0 1 N N N N N N -9.316  3.762  44.347 4.021  -3.985 2.148  H65 XF3 64 
XF3 H64 H26 H 0 1 N N N N N N -10.747 3.380  45.365 2.495  -3.247 1.601  H64 XF3 65 
XF3 H67 H27 H 0 1 N N N N N N -10.806 14.199 54.622 -2.948 0.498  0.410  H67 XF3 66 
XF3 H66 H28 H 0 1 N N N N N N -10.136 12.808 55.540 -3.910 -0.192 1.742  H66 XF3 67 
XF3 H69 H29 H 0 1 N N N N N N -8.773  14.050 53.101 -4.555 -0.337 -1.239 H69 XF3 68 
XF3 H68 H30 H 0 1 N N N N N N -8.404  14.528 54.793 -4.049 -1.687 -0.195 H68 XF3 69 
XF3 H70 H31 H 0 1 N N N N N N -7.805  12.173 55.335 -6.090 -1.363 1.191  H70 XF3 70 
XF3 H72 H32 H 0 1 N N N N N N -8.236  11.641 52.350 -6.764 0.735  -0.921 H72 XF3 71 
XF3 H71 H33 H 0 1 N N N N N N -7.779  10.450 53.616 -7.867 0.165  0.355  H71 XF3 72 
XF3 H73 H34 H 0 1 N N N N N N -9.998  10.711 54.716 -6.345 0.990  2.099  H73 XF3 73 
XF3 H74 H35 H 0 1 N N N N N N -10.249 10.332 52.978 -6.692 2.315  0.958  H74 XF3 74 
XF3 H76 H36 H 0 1 N N N N N N -5.486  13.871 52.020 -9.075 -2.447 -1.162 H76 XF3 75 
XF3 H75 H37 H 0 1 N N N N N N -6.794  12.923 51.775 -8.639 -2.076 0.418  H75 XF3 76 
# 
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 
XF3 N1  C2  SING N N 1  
XF3 N1  C31 SING N N 2  
XF3 N1  C35 SING N N 3  
XF3 C2  O3  DOUB N N 4  
XF3 C2  N4  SING N N 5  
XF3 N4  C5  SING N N 6  
XF3 N4  C11 SING N N 7  
XF3 C5  C6  SING N N 8  
XF3 C6  C7  SING N N 9  
XF3 C6  C10 DOUB N N 10 
XF3 C7  N8  SING N N 11 
XF3 N8  C9  SING N N 12 
XF3 N8  C12 SING N N 13 
XF3 C9  C10 SING N N 14 
XF3 C10 C11 SING N N 15 
XF3 C12 O13 DOUB N N 16 
XF3 C12 C14 SING N N 17 
XF3 C14 C15 DOUB Y N 18 
XF3 C14 C19 SING Y N 19 
XF3 C15 C16 SING Y N 20 
XF3 C16 N17 DOUB Y N 21 
XF3 C16 O23 SING N N 22 
XF3 N17 C18 SING Y N 23 
XF3 C18 C19 DOUB Y N 24 
XF3 C18 C20 SING N N 25 
XF3 C20 C21 SING N N 26 
XF3 C20 C22 SING N N 27 
XF3 C21 C22 SING N N 28 
XF3 O23 C24 SING N N 29 
XF3 C24 C25 SING N N 30 
XF3 C25 C26 SING N N 31 
XF3 C25 C30 SING N N 32 
XF3 C26 C27 SING N N 33 
XF3 C27 O28 SING N N 34 
XF3 O28 C29 SING N N 35 
XF3 C29 C30 SING N N 36 
XF3 C31 C32 SING N N 37 
XF3 C32 C33 SING N N 38 
XF3 C33 C34 SING N N 39 
XF3 C33 S36 SING N N 40 
XF3 C34 C35 SING N N 41 
XF3 S36 O37 DOUB N N 42 
XF3 S36 O38 DOUB N N 43 
XF3 S36 N39 SING N N 44 
XF3 C11 H47 SING N N 45 
XF3 C11 H46 SING N N 46 
XF3 C15 H48 SING N N 47 
XF3 C19 H49 SING N N 48 
XF3 C20 H50 SING N N 49 
XF3 C21 H51 SING N N 50 
XF3 C21 H52 SING N N 51 
XF3 C22 H54 SING N N 52 
XF3 C22 H53 SING N N 53 
XF3 C24 H56 SING N N 54 
XF3 C24 H55 SING N N 55 
XF3 C25 H57 SING N N 56 
XF3 C26 H59 SING N N 57 
XF3 C26 H58 SING N N 58 
XF3 C27 H60 SING N N 59 
XF3 C27 H61 SING N N 60 
XF3 C5  H40 SING N N 61 
XF3 C5  H41 SING N N 62 
XF3 C7  H42 SING N N 63 
XF3 C7  H43 SING N N 64 
XF3 C9  H44 SING N N 65 
XF3 C9  H45 SING N N 66 
XF3 C29 H63 SING N N 67 
XF3 C29 H62 SING N N 68 
XF3 C30 H65 SING N N 69 
XF3 C30 H64 SING N N 70 
XF3 C31 H67 SING N N 71 
XF3 C31 H66 SING N N 72 
XF3 C32 H69 SING N N 73 
XF3 C32 H68 SING N N 74 
XF3 C33 H70 SING N N 75 
XF3 C34 H72 SING N N 76 
XF3 C34 H71 SING N N 77 
XF3 C35 H73 SING N N 78 
XF3 C35 H74 SING N N 79 
XF3 N39 H76 SING N N 80 
XF3 N39 H75 SING N N 81 
# 
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 
XF3 SMILES           ACDLabs              12.01 "NS(=O)(=O)C1CCN(CC1)C(=O)N1CC=2CN(CC=2C1)C(=O)c1cc(OCC2CCOCC2)nc(c1)C1CC1"                                                                                                                       
XF3 InChI            InChI                1.06  "InChI=1S/C27H37N5O6S/c28-39(35,36)23-3-7-30(8-4-23)27(34)32-15-21-13-31(14-22(21)16-32)26(33)20-11-24(19-1-2-19)29-25(12-20)38-17-18-5-9-37-10-6-18/h11-12,18-19,23H,1-10,13-17H2,(H2,28,35,36)" 
XF3 InChIKey         InChI                1.06  YTKPJLNOKGGLQF-UHFFFAOYSA-N                                                                                                                                                                       
XF3 SMILES_CANONICAL CACTVS               3.385 "N[S](=O)(=O)C1CCN(CC1)C(=O)N2CC3=C(C2)CN(C3)C(=O)c4cc(OCC5CCOCC5)nc(c4)C6CC6"                                                                                                                    
XF3 SMILES           CACTVS               3.385 "N[S](=O)(=O)C1CCN(CC1)C(=O)N2CC3=C(C2)CN(C3)C(=O)c4cc(OCC5CCOCC5)nc(c4)C6CC6"                                                                                                                    
XF3 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1c(cc(nc1C2CC2)OCC3CCOCC3)C(=O)N4CC5=C(C4)CN(C5)C(=O)N6CCC(CC6)S(=O)(=O)N"                                                                                                                      
XF3 SMILES           "OpenEye OEToolkits" 2.0.7 "c1c(cc(nc1C2CC2)OCC3CCOCC3)C(=O)N4CC5=C(C4)CN(C5)C(=O)N6CCC(CC6)S(=O)(=O)N"                                                                                                                      
# 
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 
XF3 "SYSTEMATIC NAME" ACDLabs              12.01 "1-[5-{2-cyclopropyl-6-[(oxan-4-yl)methoxy]pyridine-4-carbonyl}-3,4,5,6-tetrahydropyrrolo[3,4-c]pyrrole-2(1H)-carbonyl]piperidine-4-sulfonamide" 
XF3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "1-[[2-[2-cyclopropyl-6-(oxan-4-ylmethoxy)pyridin-4-yl]carbonyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]carbonyl]piperidine-4-sulfonamide"   
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
XF3 "Create component" 2023-06-06 RCSB 
XF3 "Initial release"  2024-12-18 RCSB 
# 
