data_A1A6I
# 
_chem_comp.id                                    A1A6I 
_chem_comp.name                                  "(2S)-{5-fluoro-2-[(6S)-5-oxaspiro[2.5]octan-6-yl]phenyl}{(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl}acetic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C31 H40 F N3 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         MORF-627 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-09-12 
_chem_comp.pdbx_modified_date                    2024-11-08 
_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                        537.665 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1A6I 
_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        9CZF 
_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_n_terminal_atom_flag 
_chem_comp_atom.pdbx_backbone_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 
A1A6I C13 C1  C 0 1 N N N N N N 12.666 -47.270 -21.566 4.772  -0.812 0.326  C13 A1A6I 1  
A1A6I C14 C2  C 0 1 N N N N N N 14.184 -47.174 -21.873 5.789  -1.953 0.404  C14 A1A6I 2  
A1A6I C15 C3  C 0 1 Y N N N N N 14.444 -47.214 -23.403 7.181  -1.380 0.474  C15 A1A6I 3  
A1A6I C19 C4  C 0 1 N N N N N N 15.226 -47.211 -27.650 11.079 0.259  0.630  C19 A1A6I 4  
A1A6I C20 C5  C 0 1 N N N N N N 15.856 -45.911 -28.156 11.495 0.771  -0.749 C20 A1A6I 5  
A1A6I C21 C6  C 0 1 N N N N N N 15.858 -44.776 -27.143 10.388 1.671  -1.302 C21 A1A6I 6  
A1A6I C23 C7  C 0 1 Y N N N N N 14.112 -48.240 -25.567 9.296  -1.208 1.570  C23 A1A6I 7  
A1A6I C24 C8  C 0 1 Y N N N N N 13.868 -48.223 -24.187 8.016  -1.740 1.513  C24 A1A6I 8  
A1A6I C25 C9  C 0 1 Y N N N N N 5.686  -46.953 -17.157 -4.481 1.456  -0.043 C25 A1A6I 9  
A1A6I C26 C10 C 0 1 Y N N N N N 6.249  -47.863 -16.267 -4.492 2.811  0.227  C26 A1A6I 10 
A1A6I C27 C11 C 0 1 Y N N N N N 5.814  -49.187 -16.257 -5.536 3.364  0.949  C27 A1A6I 11 
A1A6I C02 C12 C 0 1 N N N N N N 5.949  -44.838 -15.828 -2.590 1.947  -1.539 C02 A1A6I 12 
A1A6I C04 C13 C 0 1 N N S N N N 6.168  -45.491 -17.181 -3.345 0.853  -0.830 C04 A1A6I 13 
A1A6I C06 C14 C 0 1 N N N N N N 8.108  -43.985 -17.750 -1.957 1.044  1.155  C06 A1A6I 14 
A1A6I C07 C15 C 0 1 N N N N N N 9.222  -44.107 -18.903 -0.514 0.567  1.452  C07 A1A6I 15 
A1A6I C08 C16 C 0 1 N N R N N N 8.894  -45.174 -19.620 -0.010 0.190  0.035  C08 A1A6I 16 
A1A6I C09 C17 C 0 1 N N N N N N 7.747  -46.059 -18.745 -1.271 -0.390 -0.640 C09 A1A6I 17 
A1A6I C11 C18 C 0 1 N N N N N N 10.518 -45.894 -21.193 2.341  -0.253 0.177  C11 A1A6I 18 
A1A6I C12 C19 C 0 1 N N N N N N 12.072 -45.892 -21.163 3.358  -1.394 0.255  C12 A1A6I 19 
A1A6I C17 C20 C 0 1 Y N N N N N 15.468 -46.264 -25.276 8.806  -0.016 -0.443 C17 A1A6I 20 
A1A6I C18 C21 C 0 1 Y N N N N N 14.932 -47.236 -26.115 9.694  -0.328 0.577  C18 A1A6I 21 
A1A6I C29 C22 C 0 1 Y N N N N N 4.817  -49.601 -17.139 -6.568 2.558  1.400  C29 A1A6I 22 
A1A6I C30 C23 C 0 1 Y N N N N N 4.252  -48.691 -18.032 -6.555 1.203  1.128  C30 A1A6I 23 
A1A6I C31 C24 C 0 1 Y N N N N N 4.684  -47.369 -18.042 -5.510 0.651  0.412  C31 A1A6I 24 
A1A6I C32 C25 C 0 1 N N S N N N 4.078  -46.367 -19.014 -5.497 -0.826 0.116  C32 A1A6I 25 
A1A6I C33 C26 C 0 1 N N N N N N 2.616  -46.712 -19.290 -6.107 -1.074 -1.266 C33 A1A6I 26 
A1A6I C34 C27 C 0 1 N N N N N N 2.019  -45.813 -20.298 -6.071 -2.577 -1.569 C34 A1A6I 27 
A1A6I C35 C28 C 0 1 N N N N N N 2.836  -45.639 -21.504 -6.746 -3.319 -0.410 C35 A1A6I 28 
A1A6I C36 C29 C 0 1 N N N N N N 2.529  -46.541 -22.707 -8.228 -3.661 -0.550 C36 A1A6I 29 
A1A6I C37 C30 C 0 1 N N N N N N 2.255  -45.040 -22.792 -7.174 -4.766 -0.644 C37 A1A6I 30 
A1A6I C38 C31 C 0 1 N N N N N N 4.319  -45.409 -21.212 -6.228 -2.941 0.982  C38 A1A6I 31 
A1A6I F28 F1  F 0 1 N N N N N N 6.366  -50.082 -15.382 -5.547 4.688  1.215  F28 A1A6I 32 
A1A6I N05 N1  N 0 1 N N N N N N 7.593  -45.474 -17.550 -2.439 0.145  0.084  N05 A1A6I 33 
A1A6I N16 N2  N 0 1 Y N N N N N 15.208 -46.286 -23.963 7.590  -0.545 -0.461 N16 A1A6I 34 
A1A6I N22 N3  N 0 1 N N N N N N 16.331 -45.194 -25.839 9.179  0.854  -1.467 N22 A1A6I 35 
A1A6I O01 O1  O 0 1 N N N N N N 6.867  -44.832 -14.959 -3.105 2.512  -2.643 O01 A1A6I 36 
A1A6I O03 O2  O 0 1 N N N N N N 4.837  -44.292 -15.574 -1.521 2.316  -1.115 O03 A1A6I 37 
A1A6I O10 O3  O 0 1 N N N N N N 10.044 -45.974 -19.851 1.021  -0.796 0.111  O10 A1A6I 38 
A1A6I O39 O4  O 0 1 N N N N N N 4.859  -46.373 -20.243 -6.256 -1.516 1.110  O39 A1A6I 39 
A1A6I H1  H1  H 0 1 N N N N N N 12.144 -47.635 -22.463 4.862  -0.184 1.212  H1  A1A6I 40 
A1A6I H2  H2  H 0 1 N N N N N N 12.514 -47.979 -20.739 4.964  -0.215 -0.565 H2  A1A6I 41 
A1A6I H3  H3  H 0 1 N N N N N N 14.702 -48.020 -21.398 5.597  -2.550 1.295  H3  A1A6I 42 
A1A6I H4  H4  H 0 1 N N N N N N 14.575 -46.230 -21.466 5.699  -2.582 -0.482 H4  A1A6I 43 
A1A6I H5  H5  H 0 1 N N N N N N 14.276 -47.363 -28.184 11.782 -0.506 0.958  H5  A1A6I 44 
A1A6I H6  H6  H 0 1 N N N N N N 15.913 -48.038 -27.881 11.092 1.088  1.338  H6  A1A6I 45 
A1A6I H7  H7  H 0 1 N N N N N N 16.898 -46.121 -28.439 12.422 1.338  -0.664 H7  A1A6I 46 
A1A6I H8  H8  H 0 1 N N N N N N 15.295 -45.580 -29.042 11.641 -0.073 -1.423 H8  A1A6I 47 
A1A6I H9  H9  H 0 1 N N N N N N 16.512 -43.973 -27.514 10.187 2.481  -0.602 H9  A1A6I 48 
A1A6I H10 H10 H 0 1 N N N N N N 14.832 -44.394 -27.040 10.693 2.081  -2.265 H10 A1A6I 49 
A1A6I H11 H11 H 0 1 N N N N N N 13.681 -49.006 -26.195 9.968  -1.473 2.373  H11 A1A6I 50 
A1A6I H12 H12 H 0 1 N N N N N N 13.244 -48.978 -23.733 7.676  -2.429 2.272  H12 A1A6I 51 
A1A6I H13 H13 H 0 1 N N N N N N 7.023  -47.543 -15.585 -3.686 3.438  -0.125 H13 A1A6I 52 
A1A6I H14 H14 H 0 1 N N N N N N 5.587  -44.943 -17.938 -3.743 0.152  -1.563 H14 A1A6I 53 
A1A6I H15 H15 H 0 1 N N N N N N 8.549  -43.596 -16.820 -2.581 0.944  2.043  H15 A1A6I 54 
A1A6I H16 H16 H 0 1 N N N N N N 7.286  -43.327 -18.069 -1.954 2.078  0.809  H16 A1A6I 55 
A1A6I H17 H17 H 0 1 N N N N N N 10.219 -44.238 -18.458 0.084  1.374  1.878  H17 A1A6I 56 
A1A6I H18 H18 H 0 1 N N N N N N 9.218  -43.207 -19.535 -0.518 -0.302 2.110  H18 A1A6I 57 
A1A6I H19 H19 H 0 1 N N N N N N 8.424  -44.896 -20.575 0.340  1.074  -0.498 H19 A1A6I 58 
A1A6I H20 H20 H 0 1 N N N N N N 6.788  -46.063 -19.284 -1.309 -0.080 -1.684 H20 A1A6I 59 
A1A6I H21 H21 H 0 1 N N N N N N 8.097  -47.093 -18.611 -1.260 -1.478 -0.573 H21 A1A6I 60 
A1A6I H22 H22 H 0 1 N N N N N N 10.154 -44.968 -21.661 2.432  0.375  1.063  H22 A1A6I 61 
A1A6I H23 H23 H 0 1 N N N N N N 10.158 -46.761 -21.767 2.533  0.344  -0.714 H23 A1A6I 62 
A1A6I H24 H24 H 0 1 N N N N N N 12.407 -45.646 -20.145 3.268  -2.023 -0.631 H24 A1A6I 63 
A1A6I H25 H25 H 0 1 N N N N N N 12.439 -45.129 -21.865 3.166  -1.991 1.146  H25 A1A6I 64 
A1A6I H26 H26 H 0 1 N N N N N N 4.482  -50.628 -17.131 -7.382 2.989  1.964  H26 A1A6I 65 
A1A6I H27 H27 H 0 1 N N N N N N 3.480  -49.012 -18.715 -7.360 0.575  1.480  H27 A1A6I 66 
A1A6I H28 H28 H 0 1 N N N N N N 4.121  -45.367 -18.558 -4.469 -1.190 0.128  H28 A1A6I 67 
A1A6I H29 H29 H 0 1 N N N N N N 2.047  -46.624 -18.353 -7.140 -0.725 -1.276 H29 A1A6I 68 
A1A6I H30 H30 H 0 1 N N N N N N 2.558  -47.747 -19.658 -5.533 -0.535 -2.020 H30 A1A6I 69 
A1A6I H31 H31 H 0 1 N N N N N N 1.871  -44.826 -19.836 -6.608 -2.778 -2.496 H31 A1A6I 70 
A1A6I H32 H32 H 0 1 N N N N N N 1.045  -46.228 -20.597 -5.036 -2.908 -1.664 H32 A1A6I 71 
A1A6I H33 H33 H 0 1 N N N N N N 1.690  -47.251 -22.662 -8.841 -3.624 0.350  H33 A1A6I 72 
A1A6I H34 H34 H 0 1 N N N N N N 3.353  -46.983 -23.287 -8.728 -3.362 -1.472 H34 A1A6I 73 
A1A6I H35 H35 H 0 1 N N N N N N 2.882  -44.402 -23.433 -6.981 -5.196 -1.627 H35 A1A6I 74 
A1A6I H36 H36 H 0 1 N N N N N N 1.219  -44.670 -22.808 -7.093 -5.457 0.195  H36 A1A6I 75 
A1A6I H37 H37 H 0 1 N N N N N N 4.882  -45.502 -22.152 -6.867 -3.390 1.743  H37 A1A6I 76 
A1A6I H38 H38 H 0 1 N N N N N N 4.445  -44.394 -20.807 -5.206 -3.300 1.101  H38 A1A6I 77 
A1A6I H40 H40 H 0 1 N N N N N N 17.265 -45.540 -25.926 8.647  0.918  -2.276 H40 A1A6I 78 
A1A6I H41 H41 H 0 1 N N N N N N 6.563  -44.382 -14.180 -2.584 3.209  -3.063 H41 A1A6I 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 
A1A6I C20 C19 SING N N 1  
A1A6I C20 C21 SING N N 2  
A1A6I C19 C18 SING N N 3  
A1A6I C21 N22 SING N N 4  
A1A6I C18 C23 DOUB Y N 5  
A1A6I C18 C17 SING Y N 6  
A1A6I N22 C17 SING N N 7  
A1A6I C23 C24 SING Y N 8  
A1A6I C17 N16 DOUB Y N 9  
A1A6I C24 C15 DOUB Y N 10 
A1A6I N16 C15 SING Y N 11 
A1A6I C15 C14 SING N N 12 
A1A6I C37 C36 SING N N 13 
A1A6I C37 C35 SING N N 14 
A1A6I C36 C35 SING N N 15 
A1A6I C14 C13 SING N N 16 
A1A6I C13 C12 SING N N 17 
A1A6I C35 C38 SING N N 18 
A1A6I C35 C34 SING N N 19 
A1A6I C38 O39 SING N N 20 
A1A6I C11 C12 SING N N 21 
A1A6I C11 O10 SING N N 22 
A1A6I C34 C33 SING N N 23 
A1A6I O39 C32 SING N N 24 
A1A6I O10 C08 SING N N 25 
A1A6I C08 C07 SING N N 26 
A1A6I C08 C09 SING N N 27 
A1A6I C33 C32 SING N N 28 
A1A6I C32 C31 SING N N 29 
A1A6I C07 C06 SING N N 30 
A1A6I C09 N05 SING N N 31 
A1A6I C31 C30 DOUB Y N 32 
A1A6I C31 C25 SING Y N 33 
A1A6I C30 C29 SING Y N 34 
A1A6I C06 N05 SING N N 35 
A1A6I N05 C04 SING N N 36 
A1A6I C04 C25 SING N N 37 
A1A6I C04 C02 SING N N 38 
A1A6I C25 C26 DOUB Y N 39 
A1A6I C29 C27 DOUB Y N 40 
A1A6I C26 C27 SING Y N 41 
A1A6I C27 F28 SING N N 42 
A1A6I C02 O03 DOUB N N 43 
A1A6I C02 O01 SING N N 44 
A1A6I C13 H1  SING N N 45 
A1A6I C13 H2  SING N N 46 
A1A6I C14 H3  SING N N 47 
A1A6I C14 H4  SING N N 48 
A1A6I C19 H5  SING N N 49 
A1A6I C19 H6  SING N N 50 
A1A6I C20 H7  SING N N 51 
A1A6I C20 H8  SING N N 52 
A1A6I C21 H9  SING N N 53 
A1A6I C21 H10 SING N N 54 
A1A6I C23 H11 SING N N 55 
A1A6I C24 H12 SING N N 56 
A1A6I C26 H13 SING N N 57 
A1A6I C04 H14 SING N N 58 
A1A6I C06 H15 SING N N 59 
A1A6I C06 H16 SING N N 60 
A1A6I C07 H17 SING N N 61 
A1A6I C07 H18 SING N N 62 
A1A6I C08 H19 SING N N 63 
A1A6I C09 H20 SING N N 64 
A1A6I C09 H21 SING N N 65 
A1A6I C11 H22 SING N N 66 
A1A6I C11 H23 SING N N 67 
A1A6I C12 H24 SING N N 68 
A1A6I C12 H25 SING N N 69 
A1A6I C29 H26 SING N N 70 
A1A6I C30 H27 SING N N 71 
A1A6I C32 H28 SING N N 72 
A1A6I C33 H29 SING N N 73 
A1A6I C33 H30 SING N N 74 
A1A6I C34 H31 SING N N 75 
A1A6I C34 H32 SING N N 76 
A1A6I C36 H33 SING N N 77 
A1A6I C36 H34 SING N N 78 
A1A6I C37 H35 SING N N 79 
A1A6I C37 H36 SING N N 80 
A1A6I C38 H37 SING N N 81 
A1A6I C38 H38 SING N N 82 
A1A6I N22 H40 SING N N 83 
A1A6I O01 H41 SING N N 84 
# 
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 
A1A6I SMILES           ACDLabs              14.52 "O=C(O)C(N1CCC(OCCCCc2ccc3CCCNc3n2)C1)c1cc(F)ccc1C1CCC2(CC2)CO1"                                                                                                                                                                
A1A6I InChI            InChI                1.06  "InChI=1S/C31H40FN3O4/c32-22-7-9-25(27-10-12-31(13-14-31)20-39-27)26(18-22)28(30(36)37)35-16-11-24(19-35)38-17-2-1-5-23-8-6-21-4-3-15-33-29(21)34-23/h6-9,18,24,27-28H,1-5,10-17,19-20H2,(H,33,34)(H,36,37)/t24-,27+,28+/m1/s1" 
A1A6I InChIKey         InChI                1.06  PFCLAPQUIKLTKZ-KGPYPHOUSA-N                                                                                                                                                                                                     
A1A6I SMILES_CANONICAL CACTVS               3.385 "OC(=O)[C@@H](N1CC[C@H](C1)OCCCCc2ccc3CCCNc3n2)c4cc(F)ccc4[C@@H]5CCC6(CC6)CO5"                                                                                                                                                  
A1A6I SMILES           CACTVS               3.385 "OC(=O)[CH](N1CC[CH](C1)OCCCCc2ccc3CCCNc3n2)c4cc(F)ccc4[CH]5CCC6(CC6)CO5"                                                                                                                                                       
A1A6I SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(c(cc1F)[C@@H](C(=O)O)N2CC[C@H](C2)OCCCCc3ccc4c(n3)NCCC4)[C@@H]5CCC6(CC6)CO5"                                                                                                                                              
A1A6I SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(c(cc1F)C(C(=O)O)N2CCC(C2)OCCCCc3ccc4c(n3)NCCC4)C5CCC6(CC6)CO5"                                                                                                                                                            
# 
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 
A1A6I "SYSTEMATIC NAME" ACDLabs              14.52 "(2S)-{5-fluoro-2-[(6S)-5-oxaspiro[2.5]octan-6-yl]phenyl}{(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl}acetic acid"                    
A1A6I "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(2~{S})-2-[5-fluoranyl-2-[(6~{S})-5-oxaspiro[2.5]octan-6-yl]phenyl]-2-[(3~{R})-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]ethanoic acid" 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1A6I 
_pdbx_chem_comp_synonyms.name         MORF-627 
_pdbx_chem_comp_synonyms.provenance   AUTHOR 
_pdbx_chem_comp_synonyms.type         ? 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1A6I "Create component" 2024-09-12 RCSB 
A1A6I "Initial release"  2024-11-13 RCSB 
# 
