data_YRT
# 
_chem_comp.id                                    YRT 
_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-(oxetan-3-ylsulfonylamino)phenyl]-1~{H}-indole-2-carboxylic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C27 H29 F N4 O7 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-06-20 
_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                        572.605 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     YRT 
_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        8PGV 
_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 
YRT C10  C1  C 0 1 Y N N N N N -21.634 -13.243 7.803  -2.763 0.527  -1.051 C10  YRT 1  
YRT C11  C2  C 0 1 Y N N N N N -21.173 -13.410 6.631  -4.032 0.915  -0.683 C11  YRT 2  
YRT N13  N1  N 0 1 N N N N N N -19.565 -12.567 4.676  -5.613 1.551  1.024  N13  YRT 3  
YRT O16  O1  O 0 1 N N N N N N -18.355 -14.331 3.003  -6.688 1.261  -1.140 O16  YRT 4  
YRT C17  C3  C 0 1 N N N N N N -16.929 -13.991 5.044  -6.823 -0.852 0.484  C17  YRT 5  
YRT C18  C4  C 0 1 N N N N N N -16.194 -12.903 4.769  -7.892 -1.655 -0.282 C18  YRT 6  
YRT C21  C5  C 0 1 Y N N N N N -19.849 -11.403 6.823  -3.339 1.009  1.625  C21  YRT 7  
YRT C24  C6  C 0 1 Y N N N N N -22.249 -10.667 10.367 0.483  0.675  -1.261 C24  YRT 8  
YRT C25  C7  C 0 1 N N N N N N -22.408 -9.451  9.714  0.230  1.989  -1.853 C25  YRT 9  
YRT C31  C8  C 0 1 N N N N N N -25.441 -13.413 14.872 5.393  -0.243 -0.973 C31  YRT 10 
YRT C34  C9  C 0 1 N N N N N N -28.791 -13.584 15.253 7.443  1.833  0.914  C34  YRT 11 
YRT C35  C10 C 0 1 N N N N N N -29.248 -14.767 16.179 8.235  3.037  0.403  C35  YRT 12 
YRT C37  C11 C 0 1 N N N N N N -27.764 -12.870 15.848 5.969  1.831  0.468  C37  YRT 13 
YRT C39  C12 C 0 1 N N N N N N -25.611 -11.435 13.433 4.914  -1.476 0.898  C39  YRT 14 
YRT C01  C13 C 0 1 N N N N N N -22.644 -12.469 15.835 4.372  -3.701 -1.167 C01  YRT 15 
YRT C02  C14 C 0 1 N N S N N N -23.196 -12.101 14.411 3.780  -2.291 -1.172 C02  YRT 16 
YRT C03  C15 C 0 1 Y N N N N N -22.640 -12.873 13.332 2.414  -2.316 -0.536 C03  YRT 17 
YRT C04  C16 C 0 1 Y N N N N N -22.359 -14.178 13.417 2.027  -3.399 0.221  C04  YRT 18 
YRT C05  C17 C 0 1 Y N N N N N -21.720 -14.954 12.142 0.771  -3.436 0.814  C05  YRT 19 
YRT C06  C18 C 0 1 Y N N N N N -21.484 -14.321 10.988 -0.101 -2.397 0.655  C06  YRT 20 
YRT C07  C19 C 0 1 Y N N N N N -21.803 -12.883 10.804 0.271  -1.288 -0.109 C07  YRT 21 
YRT C08  C20 C 0 1 Y N N N N N -21.699 -11.979 9.773  -0.407 -0.038 -0.475 C08  YRT 22 
YRT C09  C21 C 0 1 Y N N N N N -21.248 -12.122 8.589  -1.770 0.377  -0.081 C09  YRT 23 
YRT C12  C22 C 0 1 Y N N N N N -20.242 -12.476 6.084  -4.326 1.158  0.654  C12  YRT 24 
YRT C20  C23 C 0 1 N N N N N N -16.873 -13.620 6.428  -5.802 -1.555 -0.431 C20  YRT 25 
YRT C23  C24 C 0 1 Y N N N N N -20.329 -11.207 8.036  -2.066 0.621  1.262  C23  YRT 26 
YRT C29  C25 C 0 1 Y N N N N N -22.391 -12.169 12.003 1.541  -1.245 -0.712 C29  YRT 27 
YRT C32  C26 C 0 1 N N N N N N -26.998 -13.071 14.535 6.129  0.328  0.243  C32  YRT 28 
YRT C33  C27 C 0 1 N N N N N N -27.920 -13.894 14.121 7.627  0.566  0.058  C33  YRT 29 
YRT F22  F1  F 0 1 N N N N N N -18.960 -10.475 6.291  -3.628 1.246  2.924  F22  YRT 30 
YRT N28  N2  N 0 1 Y N N N N N -22.590 -10.878 11.682 1.646  -0.058 -1.400 N28  YRT 31 
YRT N30  N3  N 0 1 N N N N N N -24.710 -12.384 14.368 4.655  -1.391 -0.416 N30  YRT 32 
YRT N36  N4  N 0 1 N N N N N N -30.840 -15.358 15.345 9.587  3.013  0.976  N36  YRT 33 
YRT O15  O2  O 0 1 N N N N N N -19.456 -15.331 4.635  -8.044 1.480  0.919  O15  YRT 34 
YRT O19  O3  O 0 1 N N N N N N -16.192 -12.568 6.157  -6.818 -2.563 -0.601 O19  YRT 35 
YRT O26  O4  O 0 1 N N N N N N -22.609 -9.384  8.477  -0.837 2.544  -1.670 O26  YRT 36 
YRT O27  O5  O 0 1 N N N N N N -22.534 -8.360  10.522 1.180  2.585  -2.604 O27  YRT 37 
YRT O38  O6  O 0 1 N N N N N N -26.913 -11.911 13.608 5.749  -0.528 1.347  O38  YRT 38 
YRT O40  O7  O 0 1 N N N N N N -25.170 -10.514 12.714 4.436  -2.333 1.614  O40  YRT 39 
YRT S14  S1  S 0 1 N N N N N N -18.534 -14.088 4.369  -6.928 0.940  0.224  S14  YRT 40 
YRT H101 H1  H 0 0 N N N N N N -22.329 -13.963 8.209  -2.537 0.335  -2.090 H101 YRT 41 
YRT H111 H2  H 0 0 N N N N N N -21.487 -14.262 6.046  -4.800 1.031  -1.433 H111 YRT 42 
YRT H131 H3  H 0 0 N N N N N N -20.288 -12.542 3.986  -5.738 2.182  1.750  H131 YRT 43 
YRT H171 H4  H 0 0 N N N N N N -16.413 -14.942 4.844  -6.735 -1.127 1.535  H171 YRT 44 
YRT H181 H5  H 0 0 N N N N N N -15.198 -13.124 4.357  -8.660 -2.089 0.358  H181 YRT 45 
YRT H182 H6  H 0 0 N N N N N N -16.701 -12.167 4.128  -8.300 -1.133 -1.147 H182 YRT 46 
YRT H312 H7  H 0 0 N N N N N N -25.294 -13.489 15.959 4.703  0.493  -1.386 H312 YRT 47 
YRT H311 H8  H 0 0 N N N N N N -25.147 -14.360 14.395 6.102  -0.575 -1.731 H311 YRT 48 
YRT H341 H9  H 0 0 N N N N N N -29.651 -12.962 14.962 7.575  1.662  1.982  H341 YRT 49 
YRT H351 H10 H 0 0 N N N N N N -28.493 -15.566 16.203 8.301  2.995  -0.684 H351 YRT 50 
YRT H352 H11 H 0 0 N N N N N N -29.443 -14.416 17.203 7.731  3.957  0.701  H352 YRT 51 
YRT H372 H12 H 0 0 N N N N N N -28.005 -11.824 16.088 5.270  2.082  1.265  H372 YRT 52 
YRT H371 H13 H 0 0 N N N N N N -27.312 -13.353 16.727 5.789  2.393  -0.449 H371 YRT 53 
YRT H012 H14 H 0 0 N N N N N N -23.124 -11.830 16.591 5.360  -3.682 -1.627 H012 YRT 54 
YRT H011 H15 H 0 0 N N N N N N -22.865 -13.524 16.052 4.457  -4.056 -0.139 H011 YRT 55 
YRT H013 H16 H 0 0 N N N N N N -21.556 -12.310 15.859 3.722  -4.371 -1.730 H013 YRT 56 
YRT H021 H17 H 0 0 N N N N N N -23.029 -11.028 14.238 3.696  -1.936 -2.200 H021 YRT 57 
YRT H041 H18 H 0 0 N N N N N N -22.557 -14.715 14.333 2.705  -4.228 0.355  H041 YRT 58 
YRT H051 H19 H 0 0 N N N N N N -21.480 -16.004 12.228 0.482  -4.292 1.405  H051 YRT 59 
YRT H061 H20 H 0 0 N N N N N N -21.049 -14.871 10.167 -1.076 -2.433 1.119  H061 YRT 60 
YRT H202 H21 H 0 0 N N N N N N -17.858 -13.408 6.870  -5.572 -1.002 -1.342 H202 YRT 61 
YRT H201 H22 H 0 0 N N N N N N -16.337 -14.344 7.059  -4.913 -1.908 0.091  H201 YRT 62 
YRT H231 H23 H 0 0 N N N N N N -20.018 -10.344 8.606  -1.300 0.506  2.014  H231 YRT 63 
YRT H331 H24 H 0 0 N N N N N N -27.592 -14.944 14.093 7.913  0.773  -0.973 H331 YRT 64 
YRT H332 H25 H 0 0 N N N N N N -28.350 -13.618 13.147 8.252  -0.192 0.529  H332 YRT 65 
YRT H281 H26 H 0 0 N N N N N N -22.934 -10.177 12.306 2.422  0.223  -1.908 H281 YRT 66 
YRT H362 H27 H 0 0 N N N N N N -31.223 -16.124 15.862 10.132 3.799  0.654  H362 YRT 67 
YRT H1   H28 H 0 1 N N N N N N -31.502 -14.608 15.321 9.552  2.987  1.985  H1   YRT 68 
YRT H2   H30 H 0 1 N N N N N N -22.783 -7.606  10.000 0.922  3.449  -2.952 H2   YRT 69 
# 
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 
YRT C10 C11  DOUB Y N 1  
YRT C10 C09  SING Y N 2  
YRT C11 C12  SING Y N 3  
YRT N13 C12  SING N N 4  
YRT N13 S14  SING N N 5  
YRT O16 S14  DOUB N N 6  
YRT C17 C18  SING N N 7  
YRT C17 C20  SING N N 8  
YRT C17 S14  SING N N 9  
YRT C18 O19  SING N N 10 
YRT C21 C12  DOUB Y N 11 
YRT C21 C23  SING Y N 12 
YRT C21 F22  SING N N 13 
YRT C24 C25  SING N N 14 
YRT C24 C08  DOUB Y N 15 
YRT C24 N28  SING Y N 16 
YRT C25 O26  DOUB N N 17 
YRT C25 O27  SING N N 18 
YRT C31 C32  SING N N 19 
YRT C31 N30  SING N N 20 
YRT C34 C35  SING N N 21 
YRT C34 C37  SING N N 22 
YRT C34 C33  SING N N 23 
YRT C37 C32  SING N N 24 
YRT C39 N30  SING N N 25 
YRT C39 O38  SING N N 26 
YRT C39 O40  DOUB N N 27 
YRT C01 C02  SING N N 28 
YRT C02 C03  SING N N 29 
YRT C02 N30  SING N N 30 
YRT C03 C04  DOUB Y N 31 
YRT C03 C29  SING Y N 32 
YRT C04 C05  SING Y N 33 
YRT C05 C06  DOUB Y N 34 
YRT C06 C07  SING Y N 35 
YRT C07 C08  SING Y N 36 
YRT C07 C29  DOUB Y N 37 
YRT C08 C09  SING N N 38 
YRT C09 C23  DOUB Y N 39 
YRT C20 O19  SING N N 40 
YRT C29 N28  SING Y N 41 
YRT C32 C33  SING N N 42 
YRT C32 O38  SING N N 43 
YRT O15 S14  DOUB N N 44 
YRT C35 N36  SING N N 45 
YRT C10 H101 SING N N 46 
YRT C11 H111 SING N N 47 
YRT N13 H131 SING N N 48 
YRT C17 H171 SING N N 49 
YRT C18 H181 SING N N 50 
YRT C18 H182 SING N N 51 
YRT C31 H312 SING N N 52 
YRT C31 H311 SING N N 53 
YRT C34 H341 SING N N 54 
YRT C35 H351 SING N N 55 
YRT C35 H352 SING N N 56 
YRT C37 H372 SING N N 57 
YRT C37 H371 SING N N 58 
YRT C01 H012 SING N N 59 
YRT C01 H011 SING N N 60 
YRT C01 H013 SING N N 61 
YRT C02 H021 SING N N 62 
YRT C04 H041 SING N N 63 
YRT C05 H051 SING N N 64 
YRT C06 H061 SING N N 65 
YRT C20 H202 SING N N 66 
YRT C20 H201 SING N N 67 
YRT C23 H231 SING N N 68 
YRT C33 H331 SING N N 69 
YRT C33 H332 SING N N 70 
YRT N28 H281 SING N N 71 
YRT N36 H362 SING N N 72 
YRT N36 H1   SING N N 73 
YRT O27 H2   SING N N 74 
# 
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 
YRT InChI            InChI                1.06  "InChI=1S/C27H29FN4O7S/c1-14(32-13-27(39-26(32)35)8-15(9-27)10-29)18-3-2-4-19-22(24(25(33)34)30-23(18)19)16-5-6-21(20(28)7-16)31-40(36,37)17-11-38-12-17/h2-7,14-15,17,30-31H,8-13,29H2,1H3,(H,33,34)/t14-,15-,27-/m0/s1" 
YRT InChIKey         InChI                1.06  KKGZRIXMGYCVFQ-LKLRLBKWSA-N                                                                                                                                                                                               
YRT 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(N[S](=O)(=O)C6COC6)c(F)c5"                                                                                                                             
YRT SMILES           CACTVS               3.385 "C[CH](N1C[C]2(C[CH](CN)C2)OC1=O)c3cccc4c3[nH]c(C(O)=O)c4c5ccc(N[S](=O)(=O)C6COC6)c(F)c5"                                                                                                                                 
YRT SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@@H](c1cccc2c1[nH]c(c2c3ccc(c(c3)F)NS(=O)(=O)C4COC4)C(=O)O)N5CC6(CC(C6)CN)OC5=O"                                                                                                                                      
YRT SMILES           "OpenEye OEToolkits" 2.0.7 "CC(c1cccc2c1[nH]c(c2c3ccc(c(c3)F)NS(=O)(=O)C4COC4)C(=O)O)N5CC6(CC(C6)CN)OC5=O"                                                                                                                                           
# 
_pdbx_chem_comp_identifier.comp_id           YRT 
_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-(oxetan-3-ylsulfonylamino)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 
YRT "Create component" 2023-06-20 PDBE 
YRT "Initial release"  2024-07-10 RCSB 
# 
