data_8IY
# 
_chem_comp.id                                    8IY 
_chem_comp.name                                  "(2S,4S)-N-((3R,5R)-1-(cyclopropanecarbonyl)-5-((4-((4-((S)-2-hydroxy-1-methoxyethyl)phenyl)ethynyl)benzamido)methyl)pyrrolidin-3-yl)-4-fluoropyrrolidine-2-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C32 H37 F N4 O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2021-10-22 
_chem_comp.pdbx_modified_date                    2022-11-18 
_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                        576.658 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     8IY 
_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        7PZX 
_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.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 
8IY C1  C1  C 0 1 N N N -3.248 -8.909  33.924 11.598 -2.298 0.669  C1  8IY 1  
8IY C2  C2  C 0 1 N N S -2.241 -9.842  34.578 11.369 -1.044 -0.177 C2  8IY 2  
8IY C3  C3  C 0 1 N N N -2.199 -11.777 35.966 13.018 -1.099 -1.916 C3  8IY 3  
8IY C4  C4  C 0 1 Y N N -1.214 -10.325 33.565 9.933  -0.606 -0.049 C4  8IY 4  
8IY C5  C5  C 0 1 Y N N 0.048  -9.758  33.530 9.603  0.431  0.807  C5  8IY 5  
8IY C6  C6  C 0 1 Y N N 0.989  -10.172 32.625 8.291  0.837  0.930  C6  8IY 6  
8IY C7  C7  C 0 1 Y N N 0.712  -11.186 31.711 7.293  0.199  0.188  C7  8IY 7  
8IY O1  O1  O 0 1 N N N -2.745 -7.588  34.049 10.658 -3.306 0.290  O1  8IY 8  
8IY O2  O2  O 0 1 N N N -2.995 -10.905 35.165 11.658 -1.334 -1.546 O2  8IY 9  
8IY C8  C8  C 0 1 N N N 1.702  -11.620 30.769 5.928  0.611  0.314  C8  8IY 10 
8IY C9  C9  C 0 1 N N N 2.569  -11.980 30.024 4.808  0.949  0.418  C9  8IY 11 
8IY C10 C10 C 0 1 Y N N 3.627  -12.505 29.212 3.443  1.362  0.545  C10 8IY 12 
8IY C11 C11 C 0 1 Y N N 4.948  -12.105 29.424 3.105  2.409  1.408  C11 8IY 13 
8IY C12 C12 C 0 1 Y N N 5.979  -12.651 28.685 1.803  2.802  1.529  C12 8IY 14 
8IY C13 C13 C 0 1 Y N N 5.732  -13.600 27.704 0.807  2.157  0.789  C13 8IY 15 
8IY C14 C14 C 0 1 N N N 6.896  -14.190 26.954 -0.601 2.583  0.919  C14 8IY 16 
8IY N1  N1  N 0 1 N N N 6.776  -15.477 26.588 -1.561 1.962  0.206  N1  8IY 17 
8IY C15 C15 C 0 1 N N N 7.873  -16.340 26.163 -2.958 2.384  0.335  C15 8IY 18 
8IY C16 C16 C 0 1 N N R 7.347  -17.747 25.890 -3.820 1.609  -0.664 C16 8IY 19 
8IY N2  N2  N 0 1 N N N 8.404  -18.726 25.537 -5.199 2.116  -0.634 N2  8IY 20 
8IY C17 C17 C 0 1 N N N 9.233  -19.244 26.462 -5.582 3.372  -0.939 C17 8IY 21 
8IY C18 C18 C 0 1 N N N 8.862  -19.094 27.894 -7.019 3.787  -0.754 C18 8IY 22 
8IY C19 C19 C 0 1 N N N 9.521  -19.973 28.918 -7.324 4.801  0.350  C19 8IY 23 
8IY C20 C20 C 0 1 N N N 9.907  -18.557 28.837 -7.390 5.226  -1.118 C20 8IY 24 
8IY O3  O3  O 0 1 N N N 10.263 -19.801 26.089 -4.770 4.167  -1.362 O3  8IY 25 
8IY C21 C21 C 0 1 N N N 8.451  -19.048 24.108 -6.095 1.022  -0.215 C21 8IY 26 
8IY C22 C22 C 0 1 N N R 7.385  -18.112 23.511 -5.337 -0.276 -0.586 C22 8IY 27 
8IY N3  N3  N 0 1 N N N 7.935  -16.912 22.904 -5.772 -1.396 0.252  N3  8IY 28 
8IY C23 C23 C 0 1 N N N 7.196  -16.027 22.225 -6.846 -2.129 -0.107 C23 8IY 29 
8IY C24 C24 C 0 1 N N S 7.961  -14.828 21.679 -7.294 -3.281 0.755  C24 8IY 30 
8IY N4  N4  N 0 1 N N N 7.161  -14.102 20.692 -8.669 -3.702 0.383  N4  8IY 31 
8IY C25 C25 C 0 1 N N N 6.410  -13.013 21.354 -8.769 -5.099 0.877  C25 8IY 32 
8IY C26 C26 C 0 1 N N S 6.900  -12.979 22.780 -7.391 -5.721 0.567  C26 8IY 33 
8IY F1  F1  F 0 1 N N N 6.028  -13.671 23.625 -7.428 -6.400 -0.655 F1  8IY 34 
8IY C27 C27 C 0 1 N N N 8.201  -13.749 22.745 -6.420 -4.525 0.487  C27 8IY 35 
8IY O4  O4  O 0 1 N N N 5.982  -16.140 22.030 -7.451 -1.860 -1.123 O4  8IY 36 
8IY C28 C28 C 0 1 N N N 6.434  -17.805 24.674 -3.867 0.117  -0.271 C28 8IY 37 
8IY O5  O5  O 0 1 N N N 7.940  -13.547 26.778 -0.894 3.493  1.669  O5  8IY 38 
8IY C29 C29 C 0 1 Y N N 4.424  -14.021 27.496 1.143  1.111  -0.075 C29 8IY 39 
8IY C30 C30 C 0 1 Y N N 3.379  -13.480 28.242 2.446  0.721  -0.200 C30 8IY 40 
8IY C31 C31 C 0 1 Y N N -0.555 -11.758 31.733 7.634  -0.847 -0.674 C31 8IY 41 
8IY C32 C32 C 0 1 Y N N -1.505 -11.335 32.654 8.951  -1.239 -0.790 C32 8IY 42 
8IY H1  H1  H 0 1 N N N -4.221 -8.991  34.431 12.611 -2.666 0.507  H1  8IY 43 
8IY H2  H2  H 0 1 N N N -3.366 -9.168  32.861 11.464 -2.054 1.723  H2  8IY 44 
8IY H3  H3  H 0 1 N N N -1.714 -9.285  35.367 12.025 -0.246 0.171  H3  8IY 45 
8IY H4  H4  H 0 1 N N N -2.834 -12.570 36.388 13.156 -1.343 -2.969 H4  8IY 46 
8IY H5  H5  H 0 1 N N N -1.412 -12.229 35.345 13.264 -0.050 -1.750 H5  8IY 47 
8IY H6  H6  H 0 1 N N N -1.737 -11.204 36.783 13.673 -1.725 -1.309 H6  8IY 48 
8IY H7  H7  H 0 1 N N N 0.296  -8.974  34.230 10.375 0.923  1.379  H7  8IY 49 
8IY H8  H8  H 0 1 N N N 1.962  -9.704  32.620 8.035  1.646  1.598  H8  8IY 50 
8IY H9  H9  H 0 1 N N N -3.353 -6.978  33.649 10.745 -4.131 0.787  H9  8IY 51 
8IY H10 H10 H 0 1 N N N 5.166  -11.360 30.175 3.874  2.907  1.980  H10 8IY 52 
8IY H11 H11 H 0 1 N N N 6.994  -12.334 28.874 1.542  3.610  2.196  H11 8IY 53 
8IY H12 H12 H 0 1 N N N 5.859  -15.876 26.609 -1.328 1.235  -0.393 H12 8IY 54 
8IY H13 H13 H 0 1 N N N 8.633  -16.382 26.957 -3.307 2.182  1.348  H13 8IY 55 
8IY H14 H14 H 0 1 N N N 8.323  -15.934 25.245 -3.036 3.451  0.130  H14 8IY 56 
8IY H15 H15 H 0 1 N N N 6.795  -18.102 26.773 -3.408 1.714  -1.668 H15 8IY 57 
8IY H16 H16 H 0 1 N N N 7.823  -18.799 28.103 -7.761 3.012  -0.946 H16 8IY 58 
8IY H17 H17 H 0 1 N N N 8.944  -20.335 29.782 -8.267 4.694  0.885  H17 8IY 59 
8IY H18 H18 H 0 1 N N N 10.228 -20.752 28.597 -6.486 5.167  0.943  H18 8IY 60 
8IY H19 H19 H 0 1 N N N 10.901 -18.281 28.455 -6.595 5.872  -1.492 H19 8IY 61 
8IY H20 H20 H 0 1 N N N 9.617  -17.863 29.639 -8.376 5.398  -1.549 H20 8IY 62 
8IY H21 H21 H 0 1 N N N 8.195  -20.103 23.931 -6.270 1.066  0.860  H21 8IY 63 
8IY H22 H22 H 0 1 N N N 9.445  -18.836 23.687 -7.041 1.079  -0.754 H22 8IY 64 
8IY H23 H23 H 0 1 N N N 6.824  -18.676 22.751 -5.458 -0.511 -1.643 H23 8IY 65 
8IY H24 H24 H 0 1 N N N 8.915  -16.739 22.998 -5.288 -1.611 1.065  H24 8IY 66 
8IY H25 H25 H 0 1 N N N 8.920  -15.153 21.249 -7.250 -3.006 1.809  H25 8IY 67 
8IY H26 H26 H 0 1 N N N 6.517  -14.733 20.259 -8.802 -3.661 -0.616 H26 8IY 68 
8IY H28 H28 H 0 1 N N N 6.612  -12.052 20.857 -8.958 -5.110 1.951  H28 8IY 69 
8IY H29 H29 H 0 1 N N N 5.330  -13.221 21.326 -9.556 -5.635 0.347  H29 8IY 70 
8IY H30 H30 H 0 1 N N N 7.070  -11.943 23.109 -7.093 -6.399 1.367  H30 8IY 71 
8IY H31 H31 H 0 1 N N N 8.413  -14.205 23.723 -5.973 -4.467 -0.505 H31 8IY 72 
8IY H32 H32 H 0 1 N N N 9.036  -13.094 22.458 -5.645 -4.615 1.248  H32 8IY 73 
8IY H33 H33 H 0 1 N N N 5.926  -16.842 24.520 -3.173 -0.467 -0.875 H33 8IY 74 
8IY H34 H34 H 0 1 N N N 5.683  -18.601 24.786 -3.654 -0.006 0.791  H34 8IY 75 
8IY H35 H35 H 0 1 N N N 4.216  -14.774 26.750 0.373  0.613  -0.646 H35 8IY 76 
8IY H36 H36 H 0 1 N N N 2.368  -13.817 28.069 2.706  -0.088 -0.867 H36 8IY 77 
8IY H37 H37 H 0 1 N N N -0.803 -12.538 31.028 6.868  -1.345 -1.250 H37 8IY 78 
8IY H38 H38 H 0 1 N N N -2.482 -11.796 32.663 9.216  -2.047 -1.456 H38 8IY 79 
# 
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 
8IY N4  C25 SING N N 1  
8IY N4  C24 SING N N 2  
8IY C25 C26 SING N N 3  
8IY C24 C23 SING N N 4  
8IY C24 C27 SING N N 5  
8IY O4  C23 DOUB N N 6  
8IY C23 N3  SING N N 7  
8IY C27 C26 SING N N 8  
8IY C26 F1  SING N N 9  
8IY N3  C22 SING N N 10 
8IY C22 C21 SING N N 11 
8IY C22 C28 SING N N 12 
8IY C21 N2  SING N N 13 
8IY C28 C16 SING N N 14 
8IY N2  C16 SING N N 15 
8IY N2  C17 SING N N 16 
8IY C16 C15 SING N N 17 
8IY O3  C17 DOUB N N 18 
8IY C15 N1  SING N N 19 
8IY C17 C18 SING N N 20 
8IY N1  C14 SING N N 21 
8IY O5  C14 DOUB N N 22 
8IY C14 C13 SING N N 23 
8IY C29 C13 DOUB Y N 24 
8IY C29 C30 SING Y N 25 
8IY C13 C12 SING Y N 26 
8IY C18 C20 SING N N 27 
8IY C18 C19 SING N N 28 
8IY C30 C10 DOUB Y N 29 
8IY C12 C11 DOUB Y N 30 
8IY C20 C19 SING N N 31 
8IY C10 C11 SING Y N 32 
8IY C10 C9  SING N N 33 
8IY C9  C8  TRIP N N 34 
8IY C8  C7  SING N N 35 
8IY C7  C31 DOUB Y N 36 
8IY C7  C6  SING Y N 37 
8IY C31 C32 SING Y N 38 
8IY C6  C5  DOUB Y N 39 
8IY C32 C4  DOUB Y N 40 
8IY C5  C4  SING Y N 41 
8IY C4  C2  SING N N 42 
8IY C1  O1  SING N N 43 
8IY C1  C2  SING N N 44 
8IY C2  O2  SING N N 45 
8IY O2  C3  SING N N 46 
8IY C1  H1  SING N N 47 
8IY C1  H2  SING N N 48 
8IY C2  H3  SING N N 49 
8IY C3  H4  SING N N 50 
8IY C3  H5  SING N N 51 
8IY C3  H6  SING N N 52 
8IY C5  H7  SING N N 53 
8IY C6  H8  SING N N 54 
8IY O1  H9  SING N N 55 
8IY C11 H10 SING N N 56 
8IY C12 H11 SING N N 57 
8IY N1  H12 SING N N 58 
8IY C15 H13 SING N N 59 
8IY C15 H14 SING N N 60 
8IY C16 H15 SING N N 61 
8IY C18 H16 SING N N 62 
8IY C19 H17 SING N N 63 
8IY C19 H18 SING N N 64 
8IY C20 H19 SING N N 65 
8IY C20 H20 SING N N 66 
8IY C21 H21 SING N N 67 
8IY C21 H22 SING N N 68 
8IY C22 H23 SING N N 69 
8IY N3  H24 SING N N 70 
8IY C24 H25 SING N N 71 
8IY N4  H26 SING N N 72 
8IY C25 H28 SING N N 73 
8IY C25 H29 SING N N 74 
8IY C26 H30 SING N N 75 
8IY C27 H31 SING N N 76 
8IY C27 H32 SING N N 77 
8IY C28 H33 SING N N 78 
8IY C28 H34 SING N N 79 
8IY C29 H35 SING N N 80 
8IY C30 H36 SING N N 81 
8IY C31 H37 SING N N 82 
8IY C32 H38 SING N N 83 
# 
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 
8IY InChI            InChI                1.06  "InChI=1S/C32H37FN4O5/c1-42-29(19-38)22-8-4-20(5-9-22)2-3-21-6-10-23(11-7-21)30(39)35-17-27-15-26(18-37(27)32(41)24-12-13-24)36-31(40)28-14-25(33)16-34-28/h4-11,24-29,34,38H,12-19H2,1H3,(H,35,39)(H,36,40)/t25-,26+,27+,28-,29+/m0/s1" 
8IY InChIKey         InChI                1.06  HFMBZFMCSBGVPE-MLZSXWJDSA-N                                                                                                                                                                                                              
8IY SMILES_CANONICAL CACTVS               3.385 "CO[C@H](CO)c1ccc(cc1)C#Cc2ccc(cc2)C(=O)NC[C@H]3C[C@H](CN3C(=O)C4CC4)NC(=O)[C@@H]5C[C@H](F)CN5"                                                                                                                                          
8IY SMILES           CACTVS               3.385 "CO[CH](CO)c1ccc(cc1)C#Cc2ccc(cc2)C(=O)NC[CH]3C[CH](CN3C(=O)C4CC4)NC(=O)[CH]5C[CH](F)CN5"                                                                                                                                                
8IY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CO[C@H](CO)c1ccc(cc1)C#Cc2ccc(cc2)C(=O)NC[C@H]3C[C@H](CN3C(=O)C4CC4)NC(=O)[C@@H]5C[C@@H](CN5)F"                                                                                                                                         
8IY SMILES           "OpenEye OEToolkits" 2.0.7 "COC(CO)c1ccc(cc1)C#Cc2ccc(cc2)C(=O)NCC3CC(CN3C(=O)C4CC4)NC(=O)C5CC(CN5)F"                                                                                                                                                               
# 
_pdbx_chem_comp_identifier.comp_id           8IY 
_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        "(2~{S},4~{S})-~{N}-[(3~{R},5~{R})-1-cyclopropylcarbonyl-5-[[[4-[2-[4-[(1~{S})-1-methoxy-2-oxidanyl-ethyl]phenyl]ethynyl]phenyl]carbonylamino]methyl]pyrrolidin-3-yl]-4-fluoranyl-pyrrolidine-2-carboxamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
8IY "Create component"  2021-10-22 PDBE 
8IY "Modify descriptor" 2022-08-22 RCSB 
8IY "Initial release"   2022-11-23 RCSB 
# 
