data_XTU
# 
_chem_comp.id                                    XTU 
_chem_comp.name                                  "N'-(3-fluoro-4-{2-[1-(3-{2-[(5-methyl-2H-tetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl}propanoyl)piperidin-4-yl]ethanesulfonyl}benzene-1-sulfonyl)-N,N-dimethylmethanimidamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C29 H35 F4 N7 O5 S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-06-08 
_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                        701.756 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     XTU 
_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        7G2I 
_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 
XTU C11 C1  C 0 1 N N N N N N -14.894 7.937  46.810 -3.192  0.799  -0.228 C11 XTU 1  
XTU O12 O1  O 0 1 N N N N N N -16.032 7.546  46.907 -3.174  1.763  -0.965 O12 XTU 2  
XTU C13 C2  C 0 1 N N N N N N -13.829 7.176  46.025 -4.464  0.010  -0.051 C13 XTU 3  
XTU C15 C3  C 0 1 Y N N N N N -13.444 5.310  44.342 -6.844  -0.158 -0.727 C15 XTU 4  
XTU C16 C4  C 0 1 Y N N N N N -12.827 5.695  43.192 -7.684  0.116  0.337  C16 XTU 5  
XTU C17 C5  C 0 1 N N N N N N -13.143 7.011  42.551 -7.332  1.207  1.314  C17 XTU 6  
XTU C20 C6  C 0 1 Y N N N N N -10.806 9.539  43.042 -7.862  4.334  -0.220 C20 XTU 7  
XTU C21 C7  C 0 1 N N N N N N -10.083 10.629 43.742 -7.477  5.522  -1.063 C21 XTU 8  
XTU C24 C8  C 0 1 Y N N N N N -11.913 4.861  42.519 -8.848  -0.612 0.503  C24 XTU 9  
XTU C25 C9  C 0 1 Y N N N N N -11.630 3.648  43.074 -9.171  -1.613 -0.394 C25 XTU 10 
XTU C26 C10 C 0 1 N N N N N N -10.681 2.709  42.400 -10.440 -2.406 -0.213 C26 XTU 11 
XTU C1  C11 C 0 1 Y N N N N N -15.372 14.787 43.875 5.654   -1.278 0.296  C1  XTU 12 
XTU S2  S1  S 0 1 N N N N N N -15.008 15.077 45.455 4.194   -2.251 0.135  S2  XTU 13 
XTU O3  O2  O 0 1 N N N N N N -13.694 15.555 45.427 4.133   -2.566 -1.249 O3  XTU 14 
XTU O4  O3  O 0 1 N N N N N N -15.942 15.778 46.219 4.344   -3.272 1.113  O4  XTU 15 
XTU C5  C12 C 0 1 N N N N N N -15.159 13.444 45.669 2.847   -1.126 0.593  C5  XTU 16 
XTU C6  C13 C 0 1 N N N N N N -14.166 13.129 46.707 1.510   -1.863 0.492  C6  XTU 17 
XTU C7  C14 C 0 1 N N N N N N -14.208 11.726 47.214 0.374   -0.914 0.878  C7  XTU 18 
XTU C8  C15 C 0 1 N N N N N N -15.596 11.133 47.334 0.289   0.223  -0.144 C8  XTU 19 
XTU C9  C16 C 0 1 N N N N N N -15.413 9.917  48.170 -0.826  1.190  0.264  C9  XTU 20 
XTU N10 N1  N 0 1 N N N N N N -14.476 9.058  47.453 -2.074  0.431  0.427  N10 XTU 21 
XTU C14 C17 C 0 1 N N N N N N -14.477 6.196  45.091 -5.572  0.631  -0.904 C14 XTU 22 
XTU N18 N2  N 0 1 Y N N N N N -12.049 7.942  42.483 -7.798  2.496  0.797  N18 XTU 23 
XTU N19 N3  N 0 1 Y N N N N N -11.833 8.802  43.487 -7.118  3.287  0.040  N19 XTU 24 
XTU N22 N4  N 0 1 Y N N N N N -10.419 9.067  41.791 -9.023  4.150  0.409  N22 XTU 25 
XTU N23 N5  N 0 1 Y N N N N N -11.200 8.120  41.472 -8.956  3.015  1.017  N23 XTU 26 
XTU F27 F1  F 0 1 N N N N N N -11.316 1.688  41.844 -10.260 -3.697 -0.722 F27 XTU 27 
XTU F28 F2  F 0 1 N N N N N N -9.977  3.247  41.413 -10.753 -2.480 1.148  F28 XTU 28 
XTU F29 F3  F 0 1 N N N N N N -9.877  2.059  43.183 -11.485 -1.777 -0.898 F29 XTU 29 
XTU C30 C18 C 0 1 Y N N N N N -12.190 3.231  44.254 -8.331  -1.886 -1.457 C30 XTU 30 
XTU C31 C19 C 0 1 Y N N N N N -13.153 4.070  44.874 -7.168  -1.158 -1.624 C31 XTU 31 
XTU C32 C20 C 0 1 N N N N N N -13.140 9.632  47.404 -2.079  -0.738 1.318  C32 XTU 32 
XTU C33 C21 C 0 1 N N N N N N -13.236 10.823 46.501 -0.949  -1.683 0.898  C33 XTU 33 
XTU C34 C22 C 0 1 Y N N N N N -14.339 14.848 43.035 6.602   -1.605 1.247  C34 XTU 34 
XTU C35 C23 C 0 1 Y N N N N N -14.536 14.605 41.699 7.750   -0.844 1.369  C35 XTU 35 
XTU C36 C24 C 0 1 Y N N N N N -15.775 14.290 41.169 7.951   0.244  0.541  C36 XTU 36 
XTU S37 S2  S 0 1 N N N N N N -15.956 14.007 39.511 9.415   1.212  0.698  S37 XTU 37 
XTU O38 O4  O 0 1 N N N N N N -15.809 15.246 38.928 9.886   1.014  2.024  O38 XTU 38 
XTU N39 N6  N 0 1 N N N N N N -14.675 13.127 39.067 10.552  0.549  -0.306 N39 XTU 39 
XTU C44 C25 C 0 1 N N N N N N -14.660 12.740 37.846 11.731  1.073  -0.383 C44 XTU 40 
XTU N45 N7  N 0 1 N N N N N N -13.604 11.966 37.398 12.672  0.524  -1.214 N45 XTU 41 
XTU C47 C26 C 0 1 N N N N N N -12.754 11.285 38.400 14.008  1.118  -1.301 C47 XTU 42 
XTU C46 C27 C 0 1 N N N N N N -13.333 11.799 35.947 12.342  -0.656 -2.016 C46 XTU 43 
XTU O40 O5  O 0 1 N N N N N N -17.068 13.194 39.263 9.108   2.494  0.166  O40 XTU 44 
XTU C41 C28 C 0 1 Y N N N N N -16.843 14.214 42.002 7.005   0.573  -0.411 C41 XTU 45 
XTU C42 C29 C 0 1 Y N N N N N -16.605 14.463 43.356 5.854   -0.188 -0.535 C42 XTU 46 
XTU F43 F4  F 0 1 N N N N N N -17.624 14.401 44.175 4.928   0.132  -1.465 F43 XTU 47 
XTU H1  H1  H 0 1 N N N N N N -13.227 7.889  45.443 -4.299  -1.021 -0.364 H1  XTU 48 
XTU H2  H2  H 0 1 N N N N N N -13.178 6.634  46.727 -4.760  0.029  0.998  H2  XTU 49 
XTU H3  H3  H 0 1 N N N N N N -13.486 6.815  41.524 -7.812  1.005  2.272  H3  XTU 50 
XTU H4  H4  H 0 1 N N N N N N -13.954 7.482  43.125 -6.251  1.239  1.449  H4  XTU 51 
XTU H5  H5  H 0 1 N N N N N N -10.517 10.775 44.742 -7.007  6.278  -0.433 H5  XTU 52 
XTU H6  H6  H 0 1 N N N N N N -9.021  10.361 43.839 -6.776  5.207  -1.836 H6  XTU 53 
XTU H7  H7  H 0 1 N N N N N N -10.174 11.560 43.163 -8.368  5.942  -1.529 H7  XTU 54 
XTU H8  H8  H 0 1 N N N N N N -11.451 5.172  41.594 -9.504  -0.398 1.333  H8  XTU 55 
XTU H9  H9  H 0 1 N N N N N N -16.173 13.186 46.007 2.994   -0.779 1.615  H9  XTU 56 
XTU H10 H10 H 0 1 N N N N N N -14.935 12.905 44.737 2.842   -0.271 -0.084 H10 XTU 57 
XTU H11 H11 H 0 1 N N N N N N -13.165 13.311 46.288 1.362   -2.210 -0.531 H11 XTU 58 
XTU H12 H12 H 0 1 N N N N N N -14.336 13.805 47.558 1.515   -2.718 1.168  H12 XTU 59 
XTU H13 H13 H 0 1 N N N N N N -13.836 11.784 48.247 0.567   -0.498 1.867  H13 XTU 60 
XTU H14 H14 H 0 1 N N N N N N -16.280 11.842 47.824 1.240   0.756  -0.175 H14 XTU 61 
XTU H15 H15 H 0 1 N N N N N N -15.992 10.867 46.343 0.071   -0.190 -1.129 H15 XTU 62 
XTU H16 H16 H 0 1 N N N N N N -15.002 10.190 49.153 -0.566  1.671  1.207  H16 XTU 63 
XTU H17 H17 H 0 1 N N N N N N -16.375 9.401  48.305 -0.957  1.945  -0.511 H17 XTU 64 
XTU H18 H18 H 0 1 N N N N N N -15.144 5.543  45.673 -5.738  1.662  -0.591 H18 XTU 65 
XTU H19 H19 H 0 1 N N N N N N -15.066 6.754  44.348 -5.277  0.612  -1.953 H19 XTU 66 
XTU H20 H20 H 0 1 N N N N N N -11.906 2.289  44.700 -8.584  -2.668 -2.158 H20 XTU 67 
XTU H21 H21 H 0 1 N N N N N N -13.661 3.736  45.767 -6.511  -1.372 -2.454 H21 XTU 68 
XTU H22 H22 H 0 1 N N N N N N -12.819 9.940  48.410 -1.920  -0.413 2.346  H22 XTU 69 
XTU H23 H23 H 0 1 N N N N N N -12.425 8.901  46.998 -3.036  -1.254 1.238  H23 XTU 70 
XTU H24 H24 H 0 1 N N N N N N -13.619 10.536 45.511 -1.156  -2.077 -0.097 H24 XTU 71 
XTU H25 H25 H 0 1 N N N N N N -12.257 11.311 46.388 -0.880  -2.506 1.609  H25 XTU 72 
XTU H26 H26 H 0 1 N N N N N N -13.353 15.087 43.404 6.446   -2.455 1.895  H26 XTU 73 
XTU H27 H27 H 0 1 N N N N N N -13.688 14.662 41.033 8.490   -1.101 2.113  H27 XTU 74 
XTU H28 H28 H 0 1 N N N N N N -15.461 13.014 37.175 11.975  1.944  0.208  H28 XTU 75 
XTU H29 H29 H 0 1 N N N N N N -11.966 10.715 37.886 14.660  0.657  -0.559 H29 XTU 76 
XTU H30 H30 H 0 1 N N N N N N -12.293 12.035 39.060 14.417  0.950  -2.298 H30 XTU 77 
XTU H31 H31 H 0 1 N N N N N N -13.371 10.599 38.999 13.943  2.190  -1.112 H31 XTU 78 
XTU H32 H32 H 0 1 N N N N N N -12.455 11.150 35.810 11.939  -0.341 -2.979 H32 XTU 79 
XTU H33 H33 H 0 1 N N N N N N -14.207 11.341 35.461 13.241  -1.251 -2.175 H33 XTU 80 
XTU H34 H34 H 0 1 N N N N N N -13.136 12.782 35.495 11.598  -1.256 -1.491 H34 XTU 81 
XTU H35 H35 H 0 1 N N N N N N -17.830 13.973 41.636 7.162   1.423  -1.058 H35 XTU 82 
# 
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 
XTU C1  C42 DOUB Y N 1  
XTU C1  C34 SING Y N 2  
XTU C1  S2  SING N N 3  
XTU S2  C5  SING N N 4  
XTU S2  O4  DOUB N N 5  
XTU S2  O3  DOUB N N 6  
XTU C5  C6  SING N N 7  
XTU C6  C7  SING N N 8  
XTU C7  C33 SING N N 9  
XTU C7  C8  SING N N 10 
XTU C8  C9  SING N N 11 
XTU C9  N10 SING N N 12 
XTU N10 C32 SING N N 13 
XTU N10 C11 SING N N 14 
XTU C11 C13 SING N N 15 
XTU C11 O12 DOUB N N 16 
XTU C13 C14 SING N N 17 
XTU C14 C15 SING N N 18 
XTU C15 C31 DOUB Y N 19 
XTU C15 C16 SING Y N 20 
XTU C16 C24 DOUB Y N 21 
XTU C16 C17 SING N N 22 
XTU C17 N18 SING N N 23 
XTU N18 N23 SING Y N 24 
XTU N18 N19 SING Y N 25 
XTU N19 C20 DOUB Y N 26 
XTU C20 N22 SING Y N 27 
XTU C20 C21 SING N N 28 
XTU N22 N23 DOUB Y N 29 
XTU C24 C25 SING Y N 30 
XTU C25 C30 DOUB Y N 31 
XTU C25 C26 SING N N 32 
XTU C26 F29 SING N N 33 
XTU C26 F28 SING N N 34 
XTU C26 F27 SING N N 35 
XTU C30 C31 SING Y N 36 
XTU C32 C33 SING N N 37 
XTU C34 C35 DOUB Y N 38 
XTU C35 C36 SING Y N 39 
XTU C36 C41 DOUB Y N 40 
XTU C36 S37 SING N N 41 
XTU S37 O40 DOUB N N 42 
XTU S37 N39 SING N N 43 
XTU S37 O38 DOUB N N 44 
XTU N39 C44 DOUB N N 45 
XTU C44 N45 SING N N 46 
XTU N45 C46 SING N N 47 
XTU N45 C47 SING N N 48 
XTU C41 C42 SING Y N 49 
XTU C42 F43 SING N N 50 
XTU C13 H1  SING N N 51 
XTU C13 H2  SING N N 52 
XTU C17 H3  SING N N 53 
XTU C17 H4  SING N N 54 
XTU C21 H5  SING N N 55 
XTU C21 H6  SING N N 56 
XTU C21 H7  SING N N 57 
XTU C24 H8  SING N N 58 
XTU C5  H9  SING N N 59 
XTU C5  H10 SING N N 60 
XTU C6  H11 SING N N 61 
XTU C6  H12 SING N N 62 
XTU C7  H13 SING N N 63 
XTU C8  H14 SING N N 64 
XTU C8  H15 SING N N 65 
XTU C9  H16 SING N N 66 
XTU C9  H17 SING N N 67 
XTU C14 H18 SING N N 68 
XTU C14 H19 SING N N 69 
XTU C30 H20 SING N N 70 
XTU C31 H21 SING N N 71 
XTU C32 H22 SING N N 72 
XTU C32 H23 SING N N 73 
XTU C33 H24 SING N N 74 
XTU C33 H25 SING N N 75 
XTU C34 H26 SING N N 76 
XTU C35 H27 SING N N 77 
XTU C44 H28 SING N N 78 
XTU C47 H29 SING N N 79 
XTU C47 H30 SING N N 80 
XTU C47 H31 SING N N 81 
XTU C46 H32 SING N N 82 
XTU C46 H33 SING N N 83 
XTU C46 H34 SING N N 84 
XTU C41 H35 SING N N 85 
# 
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 
XTU SMILES           ACDLabs              12.01 "CN(C)/C=N/S(=O)(=O)c1ccc(c(F)c1)S(=O)(=O)CCC1CCN(CC1)C(=O)CCc1ccc(cc1Cn1nc(C)nn1)C(F)(F)F"                                                                                                                              
XTU InChI            InChI                1.06  "InChI=1S/C29H35F4N7O5S2/c1-20-35-37-40(36-20)18-23-16-24(29(31,32)33)6-4-22(23)5-9-28(41)39-13-10-21(11-14-39)12-15-46(42,43)27-8-7-25(17-26(27)30)47(44,45)34-19-38(2)3/h4,6-8,16-17,19,21H,5,9-15,18H2,1-3H3/b34-19+" 
XTU InChIKey         InChI                1.06  YEQLCNWTCBFZIH-ALQBTCKLSA-N                                                                                                                                                                                              
XTU SMILES_CANONICAL CACTVS               3.385 "CN(C)C=N[S](=O)(=O)c1ccc(c(F)c1)[S](=O)(=O)CCC2CCN(CC2)C(=O)CCc3ccc(cc3Cn4nnc(C)n4)C(F)(F)F"                                                                                                                            
XTU SMILES           CACTVS               3.385 "CN(C)C=N[S](=O)(=O)c1ccc(c(F)c1)[S](=O)(=O)CCC2CCN(CC2)C(=O)CCc3ccc(cc3Cn4nnc(C)n4)C(F)(F)F"                                                                                                                            
XTU SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1nnn(n1)Cc2cc(ccc2CCC(=O)N3CCC(CC3)CCS(=O)(=O)c4ccc(cc4F)S(=O)(=O)/N=C/N(C)C)C(F)(F)F"                                                                                                                                
XTU SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1nnn(n1)Cc2cc(ccc2CCC(=O)N3CCC(CC3)CCS(=O)(=O)c4ccc(cc4F)S(=O)(=O)N=CN(C)C)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 
XTU "SYSTEMATIC NAME" ACDLabs              12.01 "N'-(3-fluoro-4-{2-[1-(3-{2-[(5-methyl-2H-tetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl}propanoyl)piperidin-4-yl]ethanesulfonyl}benzene-1-sulfonyl)-N,N-dimethylmethanimidamide"              
XTU "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "~{N}'-[3-fluoranyl-4-[2-[1-[3-[2-[(5-methyl-1,2,3,4-tetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]ethylsulfonyl]phenyl]sulfonyl-~{N},~{N}-dimethyl-methanimidamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
XTU "Create component" 2023-06-08 RCSB 
XTU "Initial release"  2024-12-18 RCSB 
# 
