data_XQE
# 
_chem_comp.id                                    XQE 
_chem_comp.name                                  "7-[(1~{S})-1-[4-[[[(2~{S})-2-azanyl-3-oxidanyl-propanoyl]amino]methyl]-1,2,3-triazol-1-yl]ethyl]-3-[3-fluoranyl-4-(methylsulfonylmethyl)phenyl]-1~{H}-indole-2-carboxylic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C25 H27 F N6 O6 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-06-08 
_chem_comp.pdbx_modified_date                    2024-06-21 
_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                        558.582 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     XQE 
_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        8PB0 
_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.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 
XQE C01  C1  C 0 1 N N N N N N -22.447 -12.348 15.731 3.121   2.039  -2.021 C01  XQE 1  
XQE C02  C2  C 0 1 N N S N N N -23.248 -12.066 14.458 2.466   1.520  -0.739 C02  XQE 2  
XQE C03  C3  C 0 1 Y N N N N N -22.660 -12.825 13.259 1.309   0.622  -1.094 C03  XQE 3  
XQE C04  C4  C 0 1 Y N N N N N -22.387 -12.124 12.072 0.021   0.943  -0.671 C04  XQE 4  
XQE C06  C5  C 0 1 Y N N N N N -22.172 -10.612 10.505 -1.852  1.842  0.214  C06  XQE 5  
XQE C07  C6  C 0 1 N N N N N N -22.235 -9.278  9.780  -2.731  2.762  0.942  C07  XQE 6  
XQE C10  C7  C 0 1 Y N N N N N -21.711 -11.802 9.973  -2.256  0.690  -0.437 C10  XQE 7  
XQE C11  C8  C 0 1 Y N N N N N -21.141 -11.984 8.572  -3.635  0.163  -0.529 C11  XQE 8  
XQE C12  C9  C 0 1 Y N N N N N -20.312 -10.997 8.048  -4.616  0.882  -1.215 C12  XQE 9  
XQE C13  C10 C 0 1 Y N N N N N -19.765 -11.131 6.783  -5.900  0.386  -1.298 C13  XQE 10 
XQE C14  C11 C 0 1 Y N N N N N -20.032 -12.265 6.036  -6.219  -0.822 -0.704 C14  XQE 11 
XQE C15  C12 C 0 1 N N N N N N -19.442 -12.427 4.630  -7.626  -1.355 -0.794 C15  XQE 12 
XQE C17  C13 C 0 1 N N N N N N -20.607 -9.902  3.672  -10.217 -1.494 0.304  C17  XQE 13 
XQE C20  C14 C 0 1 Y N N N N N -20.842 -13.247 6.583  -5.251  -1.542 -0.022 C20  XQE 14 
XQE C22  C15 C 0 1 Y N N N N N -21.397 -13.121 7.842  -3.960  -1.058 0.063  C22  XQE 15 
XQE C23  C16 C 0 1 Y N N N N N -21.844 -12.774 10.981 -1.047  0.095  -1.018 C23  XQE 16 
XQE C24  C17 C 0 1 Y N N N N N -21.568 -14.147 11.053 -0.808  -1.053 -1.778 C24  XQE 17 
XQE C25  C18 C 0 1 Y N N N N N -21.834 -14.844 12.227 0.463   -1.347 -2.182 C25  XQE 18 
XQE C26  C19 C 0 1 Y N N N N N -22.378 -14.185 13.332 1.521   -0.514 -1.842 C26  XQE 19 
XQE C28  C20 C 0 1 Y N N N N N -25.640 -12.072 13.848 4.435   -0.013 -0.468 C28  XQE 20 
XQE C29  C21 C 0 1 Y N N N N N -26.818 -12.654 14.424 5.103   -0.517 0.595  C29  XQE 21 
XQE C30  C22 C 0 1 N N N N N N -28.231 -12.536 13.884 6.291   -1.444 0.558  C30  XQE 22 
XQE C32  C23 C 0 1 N N N N N N -28.892 -15.003 13.852 8.721   -1.283 0.633  C32  XQE 23 
XQE C34  C24 C 0 1 N N S N N N -29.907 -16.067 14.286 9.991   -0.476 0.727  C34  XQE 24 
XQE C36  C25 C 0 1 N N N N N N -30.321 -15.911 15.744 10.323  0.113  -0.646 C36  XQE 25 
XQE F21  F1  F 0 1 N N N N N N -21.111 -14.362 5.861  -5.570  -2.721 0.556  F21  XQE 26 
XQE N05  N1  N 0 1 Y N N N N N -22.560 -10.834 11.748 -0.487  1.985  0.069  N05  XQE 27 
XQE N27  N2  N 0 1 Y N N N N N -24.639 -12.431 14.650 3.450   0.764  0.039  N27  XQE 28 
XQE N31  N3  N 0 1 N N N N N N -29.112 -13.627 14.267 7.525   -0.661 0.648  N31  XQE 29 
XQE N35  N4  N 0 1 N N N N N N -29.339 -17.386 14.056 11.091  -1.345 1.166  N35  XQE 30 
XQE N38  N5  N 0 1 Y N N N N N -26.431 -13.291 15.527 4.502   -0.031 1.687  N38  XQE 31 
XQE N39  N6  N 0 1 Y N N N N N -25.124 -13.150 15.650 3.527   0.725  1.324  N39  XQE 32 
XQE O08  O1  O 0 1 N N N N N N -22.655 -9.230  8.586  -3.924  2.538  1.007  O08  XQE 33 
XQE O09  O2  O 0 1 N N N N N N -21.919 -8.236  10.391 -2.216  3.856  1.539  O09  XQE 34 
XQE O18  O3  O 0 1 N N N N N N -21.958 -12.233 3.600  -8.059  -1.299 1.806  O18  XQE 35 
XQE O19  O4  O 0 1 N N N N N N -20.286 -12.078 2.045  -8.719  0.667  0.499  O19  XQE 36 
XQE O33  O5  O 0 1 N N N N N N -27.954 -15.296 13.184 8.775   -2.491 0.545  O33  XQE 37 
XQE O37  O6  O 0 1 N N N N N N -29.342 -16.469 16.576 11.460  0.971  -0.533 O37  XQE 38 
XQE S16  S1  S 0 1 N N N N N N -20.605 -11.699 3.422  -8.595  -0.744 0.613  S16  XQE 39 
XQE H013 H1  H 0 0 N N N N N N -22.888 -11.794 16.573 3.482   1.197  -2.612 H013 XQE 40 
XQE H011 H2  H 0 0 N N N N N N -22.472 -13.426 15.949 2.389   2.602  -2.601 H011 XQE 41 
XQE H012 H3  H 0 0 N N N N N N -21.405 -12.027 15.587 3.958   2.688  -1.765 H012 XQE 42 
XQE H021 H4  H 0 0 N N N N N N -23.184 -10.989 14.245 2.105   2.362  -0.149 H021 XQE 43 
XQE H121 H5  H 0 0 N N N N N N -20.093 -10.117 8.634  -4.369  1.826  -1.679 H121 XQE 44 
XQE H131 H6  H 0 0 N N N N N N -19.132 -10.354 6.381  -6.659  0.942  -1.829 H131 XQE 45 
XQE H151 H7  H 0 0 N N N N N N -19.299 -13.495 4.409  -8.084  -1.017 -1.724 H151 XQE 46 
XQE H152 H8  H 0 0 N N N N N N -18.474 -11.907 4.572  -7.604  -2.444 -0.775 H152 XQE 47 
XQE H171 H9  H 0 0 N N N N N N -20.852 -9.677  4.721  -10.599 -1.153 -0.658 H171 XQE 48 
XQE H172 H10 H 0 0 N N N N N N -19.612 -9.498  3.433  -10.119 -2.580 0.291  H172 XQE 49 
XQE H173 H11 H 0 0 N N N N N N -21.358 -9.441  3.013  -10.909 -1.202 1.094  H173 XQE 50 
XQE H221 H12 H 0 0 N N N N N N -22.022 -13.903 8.247  -3.205  -1.619 0.595  H221 XQE 51 
XQE H241 H13 H 0 0 N N N N N N -21.150 -14.661 10.200 -1.626  -1.705 -2.045 H241 XQE 52 
XQE H251 H14 H 0 0 N N N N N N -21.619 -15.901 12.285 0.647   -2.234 -2.769 H251 XQE 53 
XQE H261 H15 H 0 0 N N N N N N -22.579 -14.731 14.242 2.520   -0.758 -2.172 H261 XQE 54 
XQE H281 H16 H 0 0 N N N N N N -25.578 -11.470 12.953 4.648   -0.191 -1.512 H281 XQE 55 
XQE H301 H17 H 0 0 N N N N N N -28.178 -12.505 12.786 6.238   -2.138 1.397  H301 XQE 56 
XQE H302 H18 H 0 0 N N N N N N -28.665 -11.596 14.257 6.284   -2.005 -0.377 H302 XQE 57 
XQE H341 H19 H 0 0 N N N N N N -30.806 -15.952 13.662 9.856   0.331  1.446  H341 XQE 58 
XQE H361 H20 H 0 0 N N N N N N -30.435 -14.843 15.979 10.544  -0.694 -1.344 H361 XQE 59 
XQE H362 H21 H 0 0 N N N N N N -31.278 -16.427 15.909 9.470   0.686  -1.011 H362 XQE 60 
XQE H051 H22 H 0 0 N N N N N N -22.931 -10.137 12.362 0.037   2.714  0.435  H051 XQE 61 
XQE H311 H23 H 0 0 N N N N N N -29.905 -13.422 14.841 7.482   0.306  0.719  H311 XQE 62 
XQE H352 H24 H 0 0 N N N N N N -29.996 -18.086 14.337 10.925  -1.695 2.098  H352 XQE 63 
XQE H351 H25 H 0 0 N N N N N N -29.132 -17.495 13.084 11.236  -2.102 0.515  H351 XQE 64 
XQE H2   H27 H 0 1 N N N N N N -22.049 -7.484  9.825  -2.872  4.402  1.993  H2   XQE 65 
XQE H371 H28 H 0 0 N N N N N N -29.603 -16.370 17.484 11.728  1.381  -1.367 H371 XQE 66 
# 
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 
XQE O19 S16  DOUB N N 1  
XQE S16 O18  DOUB N N 2  
XQE S16 C17  SING N N 3  
XQE S16 C15  SING N N 4  
XQE C15 C14  SING N N 5  
XQE F21 C20  SING N N 6  
XQE C14 C20  DOUB Y N 7  
XQE C14 C13  SING Y N 8  
XQE C20 C22  SING Y N 9  
XQE C13 C12  DOUB Y N 10 
XQE C22 C11  DOUB Y N 11 
XQE C12 C11  SING Y N 12 
XQE C11 C10  SING N N 13 
XQE O08 C07  DOUB N N 14 
XQE C07 O09  SING N N 15 
XQE C07 C06  SING N N 16 
XQE C10 C06  DOUB Y N 17 
XQE C10 C23  SING Y N 18 
XQE C06 N05  SING Y N 19 
XQE C23 C24  DOUB Y N 20 
XQE C23 C04  SING Y N 21 
XQE C24 C25  SING Y N 22 
XQE N05 C04  SING Y N 23 
XQE C04 C03  DOUB Y N 24 
XQE C25 C26  DOUB Y N 25 
XQE O33 C32  DOUB N N 26 
XQE C03 C26  SING Y N 27 
XQE C03 C02  SING N N 28 
XQE C28 C29  DOUB Y N 29 
XQE C28 N27  SING Y N 30 
XQE C32 N31  SING N N 31 
XQE C32 C34  SING N N 32 
XQE C30 N31  SING N N 33 
XQE C30 C29  SING N N 34 
XQE N35 C34  SING N N 35 
XQE C34 C36  SING N N 36 
XQE C29 N38  SING Y N 37 
XQE C02 N27  SING N N 38 
XQE C02 C01  SING N N 39 
XQE N27 N39  SING Y N 40 
XQE N38 N39  DOUB Y N 41 
XQE C36 O37  SING N N 42 
XQE C01 H013 SING N N 43 
XQE C01 H011 SING N N 44 
XQE C01 H012 SING N N 45 
XQE C02 H021 SING N N 46 
XQE C12 H121 SING N N 47 
XQE C13 H131 SING N N 48 
XQE C15 H151 SING N N 49 
XQE C15 H152 SING N N 50 
XQE C17 H171 SING N N 51 
XQE C17 H172 SING N N 52 
XQE C17 H173 SING N N 53 
XQE C22 H221 SING N N 54 
XQE C24 H241 SING N N 55 
XQE C25 H251 SING N N 56 
XQE C26 H261 SING N N 57 
XQE C28 H281 SING N N 58 
XQE C30 H301 SING N N 59 
XQE C30 H302 SING N N 60 
XQE C34 H341 SING N N 61 
XQE C36 H361 SING N N 62 
XQE C36 H362 SING N N 63 
XQE N05 H051 SING N N 64 
XQE N31 H311 SING N N 65 
XQE N35 H352 SING N N 66 
XQE N35 H351 SING N N 67 
XQE O09 H2   SING N N 68 
XQE O37 H371 SING N N 69 
# 
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 
XQE InChI            InChI                1.06  "InChI=1S/C25H27FN6O6S/c1-13(32-10-16(30-31-32)9-28-24(34)20(27)11-33)17-4-3-5-18-21(23(25(35)36)29-22(17)18)14-6-7-15(19(26)8-14)12-39(2,37)38/h3-8,10,13,20,29,33H,9,11-12,27H2,1-2H3,(H,28,34)(H,35,36)/t13-,20-/m0/s1" 
XQE InChIKey         InChI                1.06  DNEFDWMYNRBXRW-RBZFPXEDSA-N                                                                                                                                                                                                
XQE SMILES_CANONICAL CACTVS               3.385 "C[C@H](n1cc(CNC(=O)[C@@H](N)CO)nn1)c2cccc3c2[nH]c(C(O)=O)c3c4ccc(C[S](C)(=O)=O)c(F)c4"                                                                                                                                    
XQE SMILES           CACTVS               3.385 "C[CH](n1cc(CNC(=O)[CH](N)CO)nn1)c2cccc3c2[nH]c(C(O)=O)c3c4ccc(C[S](C)(=O)=O)c(F)c4"                                                                                                                                       
XQE SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@@H](c1cccc2c1[nH]c(c2c3ccc(c(c3)F)CS(=O)(=O)C)C(=O)O)n4cc(nn4)CNC(=O)[C@H](CO)N"                                                                                                                                      
XQE SMILES           "OpenEye OEToolkits" 2.0.7 "CC(c1cccc2c1[nH]c(c2c3ccc(c(c3)F)CS(=O)(=O)C)C(=O)O)n4cc(nn4)CNC(=O)C(CO)N"                                                                                                                                               
# 
_pdbx_chem_comp_identifier.comp_id           XQE 
_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        "7-[(1~{S})-1-[4-[[[(2~{S})-2-azanyl-3-oxidanyl-propanoyl]amino]methyl]-1,2,3-triazol-1-yl]ethyl]-3-[3-fluoranyl-4-(methylsulfonylmethyl)phenyl]-1~{H}-indole-2-carboxylic acid" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
XQE "Create component" 2023-06-08 PDBE 
XQE "Initial release"  2024-06-26 RCSB 
# 
