data_YU8
# 
_chem_comp.id                                    YU8 
_chem_comp.name                                  "7-[(1~{S})-1-[2-(aminomethyl)-6-oxidanylidene-5-oxa-7-azaspiro[3.4]octan-7-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                               "C26 H28 F N3 O6 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-06-21 
_chem_comp.pdbx_modified_date                    2024-07-05 
_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                        529.580 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     YU8 
_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        8PGE 
_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 
YU8 C12  C1  C 0 1 Y N N N N N -0.333  -10.575 5.979  -5.055 -0.522 0.099  C12  YU8 1  
YU8 C26  C2  C 0 1 Y N N N N N -2.688  -10.556 12.020 1.281  -1.574 -0.800 C26  YU8 2  
YU8 C28  C3  C 0 1 N N N N N N -5.725  -11.744 14.919 4.795  0.234  -0.620 C28  YU8 3  
YU8 C29  C4  C 0 1 N N N N N N -7.151  -11.472 14.558 5.314  0.848  0.684  C29  YU8 4  
YU8 O35  O1  O 0 1 N N N N N N -7.109  -10.427 13.591 5.089  -0.167 1.692  O35  YU8 5  
YU8 C01  C5  C 0 1 N N N N N N -2.990  -10.826 15.771 4.593  -3.362 -1.093 C01  YU8 6  
YU8 C02  C6  C 0 1 N N S N N N -3.549  -10.414 14.418 3.720  -2.105 -1.088 C02  YU8 7  
YU8 C03  C7  C 0 1 Y N N N N N -2.934  -11.209 13.243 2.342  -2.453 -0.589 C03  YU8 8  
YU8 C04  C8  C 0 1 Y N N N N N -2.642  -12.568 13.313 2.127  -3.639 0.076  C04  YU8 9  
YU8 C05  C9  C 0 1 Y N N N N N -2.072  -13.224 12.223 0.862  -3.972 0.542  C05  YU8 10 
YU8 C06  C10 C 0 1 Y N N N N N -1.816  -12.559 11.020 -0.193 -3.126 0.346  C06  YU8 11 
YU8 C07  C11 C 0 1 Y N N N N N -2.118  -11.187 10.918 0.001  -1.917 -0.326 C07  YU8 12 
YU8 C08  C12 C 0 1 Y N N N N N -2.001  -10.228 9.870  -0.889 -0.810 -0.694 C08  YU8 13 
YU8 C09  C13 C 0 1 Y N N N N N -1.474  -10.376 8.557  -2.339 -0.710 -0.417 C09  YU8 14 
YU8 C10  C14 C 0 1 Y N N N N N -0.632  -9.391  8.041  -3.255 -0.705 -1.470 C10  YU8 15 
YU8 C11  C15 C 0 1 Y N N N N N -0.080  -9.485  6.776  -4.606 -0.612 -1.206 C11  YU8 16 
YU8 C13  C16 C 0 1 N N N N N N 0.308   -10.647 4.574  -6.532 -0.427 0.380  C13  YU8 17 
YU8 C15  C17 C 0 1 N N N N N N -0.989  -8.198  3.709  -8.806 1.194  0.762  C15  YU8 18 
YU8 C18  C18 C 0 1 Y N N N N N -1.174  -11.569 6.470  -4.152 -0.526 1.150  C18  YU8 19 
YU8 C20  C19 C 0 1 Y N N N N N -1.730  -11.483 7.755  -2.796 -0.619 0.898  C20  YU8 20 
YU8 C21  C20 C 0 1 Y N N N N N -2.495  -9.050  10.471 -0.106 0.118  -1.357 C21  YU8 21 
YU8 C22  C21 C 0 1 N N N N N N -2.727  -7.685  9.867  -0.579 1.391  -1.908 C22  YU8 22 
YU8 C30  C22 C 0 1 N N N N N N -8.069  -11.221 15.701 4.796  2.248  1.008  C30  YU8 23 
YU8 C31  C23 C 0 1 N N N N N N -8.569  -12.645 15.579 6.049  2.783  0.293  C31  YU8 24 
YU8 C32  C24 C 0 1 N N N N N N -10.042 -12.794 15.594 6.693  3.979  0.998  C32  YU8 25 
YU8 C34  C25 C 0 1 N N N N N N -7.996  -12.679 14.203 6.722  1.439  0.623  C34  YU8 26 
YU8 C36  C26 C 0 1 N N N N N N -5.819  -9.878  13.521 4.523  -1.237 1.115  C36  YU8 27 
YU8 F19  F1  F 0 1 N N N N N N -1.440  -12.672 5.720  -4.597 -0.439 2.423  F19  YU8 28 
YU8 N25  N1  N 0 1 Y N N N N N -2.879  -9.272  11.718 1.192  -0.345 -1.411 N25  YU8 29 
YU8 N27  N2  N 0 1 N N N N N N -4.971  -10.657 14.365 4.319  -1.099 -0.208 N27  YU8 30 
YU8 N33  N3  N 0 1 N N N N N N -10.548 -12.963 16.943 7.802  4.490  0.182  N33  YU8 31 
YU8 O16  O2  O 0 1 N N N N N N -2.094  -10.602 3.381  -6.396 1.946  1.522  O16  YU8 32 
YU8 O17  O3  O 0 1 N N N N N N -0.249  -10.051 1.965  -6.858 1.864  -0.884 O17  YU8 33 
YU8 O23  O4  O 0 1 N N N N N N -3.192  -7.710  8.677  -1.749 1.704  -1.800 O23  YU8 34 
YU8 O24  O5  O 0 1 N N N N N N -2.687  -6.639  10.568 0.285  2.216  -2.536 O24  YU8 35 
YU8 O37  O6  O 0 1 N N N N N N -5.493  -8.965  12.845 4.223  -2.241 1.730  O37  YU8 36 
YU8 S14  S1  S 0 1 N N N N N N -0.785  -9.951  3.308  -7.029 1.318  0.416  S14  YU8 37 
YU8 H282 H1  H 0 0 N N N N N N -5.395  -12.700 14.486 3.974  0.827  -1.025 H282 YU8 38 
YU8 H281 H2  H 0 0 N N N N N N -5.605  -11.776 16.012 5.599  0.145  -1.350 H281 YU8 39 
YU8 H011 H3  H 0 0 N N N N N N -3.465  -10.227 16.562 4.662  -3.760 -0.080 H011 YU8 40 
YU8 H012 H4  H 0 0 N N N N N N -3.197  -11.892 15.944 4.148  -4.111 -1.748 H012 YU8 41 
YU8 H013 H5  H 0 0 N N N N N N -1.903  -10.657 15.785 5.590  -3.111 -1.454 H013 YU8 42 
YU8 H021 H6  H 0 0 N N N N N N -3.346  -9.344  14.260 3.651  -1.707 -2.100 H021 YU8 43 
YU8 H041 H7  H 0 0 N N N N N N -2.858  -13.118 14.217 2.951  -4.318 0.237  H041 YU8 44 
YU8 H051 H8  H 0 0 N N N N N N -1.822  -14.271 12.310 0.711  -4.906 1.062  H051 YU8 45 
YU8 H061 H9  H 0 0 N N N N N N -1.392  -13.090 10.180 -1.175 -3.392 0.711  H061 YU8 46 
YU8 H101 H10 H 0 0 N N N N N N -0.404  -8.528  8.648  -2.907 -0.775 -2.490 H101 YU8 47 
YU8 H111 H11 H 0 0 N N N N N N 0.557   -8.693  6.411  -5.315 -0.609 -2.021 H111 YU8 48 
YU8 H131 H12 H 0 0 N N N N N N 0.514   -11.699 4.329  -7.085 -0.946 -0.403 H131 YU8 49 
YU8 H132 H13 H 0 0 N N N N N N 1.251   -10.081 4.582  -6.750 -0.887 1.344  H132 YU8 50 
YU8 H151 H14 H 0 0 N N N N N N -1.396  -8.099  4.726  -9.292 0.627  -0.032 H151 YU8 51 
YU8 H153 H15 H 0 0 N N N N N N -0.013  -7.693  3.654  -8.956 0.687  1.715  H153 YU8 52 
YU8 H152 H16 H 0 0 N N N N N N -1.682  -7.736  2.991  -9.237 2.194  0.811  H152 YU8 53 
YU8 H201 H17 H 0 0 N N N N N N -2.359  -12.280 8.123  -2.092 -0.622 1.717  H201 YU8 54 
YU8 H301 H18 H 0 0 N N N N N N -7.560  -11.000 16.651 3.863  2.498  0.502  H301 YU8 55 
YU8 H302 H19 H 0 0 N N N N N N -8.834  -10.454 15.508 4.771  2.470  2.075  H302 YU8 56 
YU8 H311 H20 H 0 0 N N N N N N -8.060  -13.331 16.272 5.905  2.950  -0.775 H311 YU8 57 
YU8 H322 H21 H 0 0 N N N N N N -10.496 -11.895 15.152 5.949  4.765  1.132  H322 YU8 58 
YU8 H321 H22 H 0 0 N N N N N N -10.318 -13.675 14.996 7.071  3.667  1.971  H321 YU8 59 
YU8 H342 H23 H 0 0 N N N N N N -8.729  -12.500 13.402 7.240  1.433  1.582  H342 YU8 60 
YU8 H341 H24 H 0 0 N N N N N N -7.418  -13.586 13.975 7.328  1.041  -0.191 H341 YU8 61 
YU8 H251 H25 H 0 0 N N N N N N -3.254  -8.583  12.338 1.933  0.124  -1.824 H251 YU8 62 
YU8 H1   H26 H 0 1 N N N N N N -11.543 -13.060 16.917 7.489  4.726  -0.748 H1   YU8 63 
YU8 H332 H27 H 0 0 N N N N N N -10.144 -13.782 17.350 8.244  5.280  0.626  H332 YU8 64 
YU8 H2   H29 H 0 1 N N N N N N -3.047  -5.912  10.074 -0.119 3.031  -2.866 H2   YU8 65 
# 
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 
YU8 O17 S14  DOUB N N 1  
YU8 S14 O16  DOUB N N 2  
YU8 S14 C15  SING N N 3  
YU8 S14 C13  SING N N 4  
YU8 C13 C12  SING N N 5  
YU8 F19 C18  SING N N 6  
YU8 C12 C18  DOUB Y N 7  
YU8 C12 C11  SING Y N 8  
YU8 C18 C20  SING Y N 9  
YU8 C11 C10  DOUB Y N 10 
YU8 C20 C09  DOUB Y N 11 
YU8 C10 C09  SING Y N 12 
YU8 C09 C08  SING N N 13 
YU8 O23 C22  DOUB N N 14 
YU8 C22 C21  SING N N 15 
YU8 C22 O24  SING N N 16 
YU8 C08 C21  DOUB Y N 17 
YU8 C08 C07  SING Y N 18 
YU8 C21 N25  SING Y N 19 
YU8 C07 C06  DOUB Y N 20 
YU8 C07 C26  SING Y N 21 
YU8 C06 C05  SING Y N 22 
YU8 N25 C26  SING Y N 23 
YU8 C26 C03  DOUB Y N 24 
YU8 C05 C04  DOUB Y N 25 
YU8 O37 C36  DOUB N N 26 
YU8 C03 C04  SING Y N 27 
YU8 C03 C02  SING N N 28 
YU8 C36 O35  SING N N 29 
YU8 C36 N27  SING N N 30 
YU8 O35 C29  SING N N 31 
YU8 C34 C29  SING N N 32 
YU8 C34 C31  SING N N 33 
YU8 N27 C02  SING N N 34 
YU8 N27 C28  SING N N 35 
YU8 C02 C01  SING N N 36 
YU8 C29 C28  SING N N 37 
YU8 C29 C30  SING N N 38 
YU8 C31 C32  SING N N 39 
YU8 C31 C30  SING N N 40 
YU8 C32 N33  SING N N 41 
YU8 C28 H282 SING N N 42 
YU8 C28 H281 SING N N 43 
YU8 C01 H011 SING N N 44 
YU8 C01 H012 SING N N 45 
YU8 C01 H013 SING N N 46 
YU8 C02 H021 SING N N 47 
YU8 C04 H041 SING N N 48 
YU8 C05 H051 SING N N 49 
YU8 C06 H061 SING N N 50 
YU8 C10 H101 SING N N 51 
YU8 C11 H111 SING N N 52 
YU8 C13 H131 SING N N 53 
YU8 C13 H132 SING N N 54 
YU8 C15 H151 SING N N 55 
YU8 C15 H153 SING N N 56 
YU8 C15 H152 SING N N 57 
YU8 C20 H201 SING N N 58 
YU8 C30 H301 SING N N 59 
YU8 C30 H302 SING N N 60 
YU8 C31 H311 SING N N 61 
YU8 C32 H322 SING N N 62 
YU8 C32 H321 SING N N 63 
YU8 C34 H342 SING N N 64 
YU8 C34 H341 SING N N 65 
YU8 N25 H251 SING N N 66 
YU8 N33 H1   SING N N 67 
YU8 N33 H332 SING N N 68 
YU8 O24 H2   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 
YU8 InChI            InChI                1.06  "InChI=1S/C26H28FN3O6S/c1-14(30-13-26(36-25(30)33)9-15(10-26)11-28)18-4-3-5-19-21(23(24(31)32)29-22(18)19)16-6-7-17(20(27)8-16)12-37(2,34)35/h3-8,14-15,29H,9-13,28H2,1-2H3,(H,31,32)/t14-,15-,26+/m0/s1" 
YU8 InChIKey         InChI                1.06  MBYRZQDWQTWLAQ-FLDNJWGVSA-N                                                                                                                                                                               
YU8 SMILES_CANONICAL CACTVS               3.385 "C[C@H](N1C[C@@]2(C[C@@H](CN)C2)OC1=O)c3cccc4c3[nH]c(C(O)=O)c4c5ccc(C[S](C)(=O)=O)c(F)c5"                                                                                                                 
YU8 SMILES           CACTVS               3.385 "C[CH](N1C[C]2(C[CH](CN)C2)OC1=O)c3cccc4c3[nH]c(C(O)=O)c4c5ccc(C[S](C)(=O)=O)c(F)c5"                                                                                                                      
YU8 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@@H](c1cccc2c1[nH]c(c2c3ccc(c(c3)F)CS(=O)(=O)C)C(=O)O)N4CC5(CC(C5)CN)OC4=O"                                                                                                                           
YU8 SMILES           "OpenEye OEToolkits" 2.0.7 "CC(c1cccc2c1[nH]c(c2c3ccc(c(c3)F)CS(=O)(=O)C)C(=O)O)N4CC5(CC(C5)CN)OC4=O"                                                                                                                                
# 
_pdbx_chem_comp_identifier.comp_id           YU8 
_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-[2-(aminomethyl)-6-oxidanylidene-5-oxa-7-azaspiro[3.4]octan-7-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 
YU8 "Create component" 2023-06-21 PDBE 
YU8 "Initial release"  2024-07-10 RCSB 
# 
