data_A1IXH
# 
_chem_comp.id                                    A1IXH 
_chem_comp.name                                  "(2~{R})-2-[[3-[(~{E})-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-phenyl]ethenyl]-4-(trifluoromethyl)phenyl]methylamino]-2-methyl-3-oxidanyl-propanoic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C29 H28 F3 N O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-12-19 
_chem_comp.pdbx_modified_date                    2025-06-13 
_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                        527.532 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IXH 
_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        9HRT 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_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 
A1IXH C15 C1  C 0 1 N N N N N N 7.243  -6.330  21.671 4.273  -1.463 0.817  C15 A1IXH 1  
A1IXH C16 C2  C 0 1 N N R N N N 5.842  -4.340  21.609 4.755  -3.527 -0.354 C16 A1IXH 2  
A1IXH C17 C3  C 0 1 N N N N N N 5.739  -3.092  22.486 4.999  -4.138 -1.735 C17 A1IXH 3  
A1IXH C18 C4  C 0 1 N N N N N N 5.648  -3.946  20.140 5.984  -3.754 0.529  C18 A1IXH 4  
A1IXH C19 C5  C 0 1 N N N N N N 4.731  -5.306  22.041 3.554  -4.181 0.280  C19 A1IXH 5  
A1IXH C20 C6  C 0 1 Y N N N N N 9.546  -7.205  21.983 2.744  0.477  0.438  C20 A1IXH 6  
A1IXH C21 C7  C 0 1 N N N N N N 11.414 -9.059  24.724 3.364  4.212  0.123  C21 A1IXH 7  
A1IXH C22 C8  C 0 1 Y N N N N N 17.143 -6.358  19.689 -4.767 0.661  -0.440 C22 A1IXH 8  
A1IXH C23 C9  C 0 1 Y N N N N N 17.489 -5.048  20.047 -5.617 0.634  -1.545 C23 A1IXH 9  
A1IXH C24 C10 C 0 1 Y N N N N N 18.460 -4.351  19.345 -6.687 -0.236 -1.571 C24 A1IXH 10 
A1IXH C25 C11 C 0 1 Y N N N N N 19.034 -4.926  18.218 -6.922 -1.087 -0.499 C25 A1IXH 11 
A1IXH C26 C12 C 0 1 N N N N N N 20.728 -4.982  16.519 -7.977 -3.029 0.378  C26 A1IXH 12 
A1IXH C27 C13 C 0 1 N N N N N N 19.854 -5.909  15.797 -7.585 -2.493 1.762  C27 A1IXH 13 
A1IXH C28 C14 C 0 1 Y N N N N N 18.719 -6.220  17.864 -6.075 -1.066 0.605  C28 A1IXH 14 
A1IXH C1  C15 C 0 1 N N N N N N 14.387 -5.468  20.642 -2.095 -0.366 -0.036 C1  A1IXH 15 
A1IXH C2  C16 C 0 1 Y N N N N N 14.981 -6.799  20.992 -2.328 1.112  -0.216 C2  A1IXH 16 
A1IXH C3  C17 C 0 1 Y N N N N N 16.200 -7.196  20.476 -3.617 1.598  -0.410 C3  A1IXH 17 
A1IXH C4  C18 C 0 1 Y N N N N N 16.699 -8.460  20.791 -3.827 2.966  -0.576 C4  A1IXH 18 
A1IXH C5  C19 C 0 1 Y N N N N N 15.980 -9.340  21.565 -2.758 3.842  -0.549 C5  A1IXH 19 
A1IXH C6  C20 C 0 1 Y N N N N N 14.717 -8.996  21.973 -1.476 3.369  -0.356 C6  A1IXH 20 
A1IXH C7  C21 C 0 1 Y N N N N N 14.222 -7.731  21.704 -1.252 2.000  -0.183 C7  A1IXH 21 
A1IXH C8  C22 C 0 1 N N N N N N 12.937 -7.357  22.217 0.116  1.495  0.028  C8  A1IXH 22 
A1IXH C9  C23 C 0 1 N N N N N N 11.851 -7.906  21.978 1.150  2.351  0.059  C9  A1IXH 23 
A1IXH C10 C24 C 0 1 Y N N N N N 10.579 -7.818  22.693 2.519  1.846  0.270  C10 A1IXH 24 
A1IXH C11 C25 C 0 1 Y N N N N N 10.352 -8.251  24.006 3.597  2.734  0.304  C11 A1IXH 25 
A1IXH C12 C26 C 0 1 Y N N N N N 9.057  -8.153  24.513 4.875  2.255  0.502  C12 A1IXH 26 
A1IXH C13 C27 C 0 1 Y N N N N N 8.047  -7.512  23.791 5.090  0.898  0.668  C13 A1IXH 27 
A1IXH C14 C28 C 0 1 Y N N N N N 8.296  -7.006  22.518 4.027  0.013  0.636  C14 A1IXH 28 
A1IXH N1  N1  N 0 1 N N N N N N 7.191  -4.880  21.779 4.511  -2.085 -0.492 N1  A1IXH 29 
A1IXH O1  O1  O 0 1 N N N N N N 6.568  -3.257  23.630 5.235  -5.541 -1.600 O1  A1IXH 30 
A1IXH O2  O2  O 0 1 N N N N N N 4.736  -5.821  23.190 2.320  -3.729 0.004  O2  A1IXH 31 
A1IXH O3  O3  O 0 1 N N N N N N 3.883  -5.549  21.153 3.701  -5.111 1.036  O3  A1IXH 32 
A1IXH F1  F1  F 0 1 N N N N N N 11.329 -9.131  26.057 4.586  4.889  0.196  F1  A1IXH 33 
A1IXH F2  F2  F 0 1 N N N N N N 11.317 -10.358 24.452 2.777  4.443  -1.125 F2  A1IXH 34 
A1IXH F3  F3  F 0 1 N N N N N N 12.653 -8.781  24.309 2.513  4.677  1.132  F3  A1IXH 35 
A1IXH O4  O4  O 0 1 N N N N N N 20.006 -4.233  17.519 -7.988 -1.932 -0.542 O4  A1IXH 36 
A1IXH O5  O5  O 0 1 N N N N N N 19.241 -6.819  16.737 -6.286 -1.899 1.661  O5  A1IXH 37 
A1IXH C29 C29 C 0 1 Y N N N N N 17.795 -6.933  18.605 -5.003 -0.190 0.637  C29 A1IXH 38 
A1IXH H1  H1  H 0 1 N N N N N N 6.262  -6.728  21.968 5.145  -1.611 1.454  H1  A1IXH 39 
A1IXH H2  H2  H 0 1 N N N N N N 7.439  -6.585  20.619 3.401  -1.922 1.284  H2  A1IXH 40 
A1IXH H3  H3  H 0 1 N N N N N N 6.070  -2.212  21.915 4.123  -3.976 -2.364 H3  A1IXH 41 
A1IXH H4  H4  H 0 1 N N N N N N 4.696  -2.951  22.805 5.867  -3.665 -2.193 H4  A1IXH 42 
A1IXH H5  H5  H 0 1 N N N N N N 4.636  -3.538  20.000 5.810  -3.319 1.513  H5  A1IXH 43 
A1IXH H6  H6  H 0 1 N N N N N N 6.392  -3.184  19.864 6.165  -4.824 0.632  H6  A1IXH 44 
A1IXH H7  H7  H 0 1 N N N N N N 5.777  -4.833  19.502 6.852  -3.281 0.071  H7  A1IXH 45 
A1IXH H8  H8  H 0 1 N N N N N N 9.736  -6.874  20.973 1.915  -0.214 0.418  H8  A1IXH 46 
A1IXH H9  H9  H 0 1 N N N N N N 16.992 -4.575  20.881 -5.438 1.295  -2.380 H9  A1IXH 47 
A1IXH H10 H10 H 0 1 N N N N N N 18.768 -3.369  19.672 -7.344 -0.256 -2.427 H10 A1IXH 48 
A1IXH H11 H11 H 0 1 N N N N N N 21.526 -5.556  17.012 -7.251 -3.774 0.054  H11 A1IXH 49 
A1IXH H12 H12 H 0 1 N N N N N N 21.173 -4.279  15.800 -8.969 -3.479 0.425  H12 A1IXH 50 
A1IXH H13 H13 H 0 1 N N N N N N 19.072 -5.342  15.271 -8.308 -1.743 2.084  H13 A1IXH 51 
A1IXH H14 H14 H 0 1 N N N N N N 20.447 -6.479  15.067 -7.560 -3.312 2.480  H14 A1IXH 52 
A1IXH H15 H15 H 0 1 N N N N N N 13.823 -5.553  19.701 -2.079 -0.604 1.028  H15 A1IXH 53 
A1IXH H16 H16 H 0 1 N N N N N N 13.710 -5.146  21.447 -2.898 -0.922 -0.520 H16 A1IXH 54 
A1IXH H17 H17 H 0 1 N N N N N N 15.192 -4.728  20.521 -1.141 -0.641 -0.485 H17 A1IXH 55 
A1IXH H18 H18 H 0 1 N N N N N N 17.670 -8.753  20.419 -4.828 3.343  -0.726 H18 A1IXH 56 
A1IXH H19 H19 H 0 1 N N N N N N 16.405 -10.291 21.848 -2.927 4.900  -0.679 H19 A1IXH 57 
A1IXH H20 H20 H 0 1 N N N N N N 14.108 -9.712  22.505 -0.645 4.058  -0.336 H20 A1IXH 58 
A1IXH H21 H21 H 0 1 N N N N N N 12.912 -6.507  22.882 0.288  0.437  0.157  H21 A1IXH 59 
A1IXH H22 H22 H 0 1 N N N N N N 11.844 -8.547  21.109 0.979  3.409  -0.070 H22 A1IXH 60 
A1IXH H23 H23 H 0 1 N N N N N N 8.831  -8.579  25.479 5.709  2.940  0.528  H23 A1IXH 61 
A1IXH H24 H24 H 0 1 N N N N N N 7.063  -7.408  24.225 6.093  0.528  0.823  H24 A1IXH 62 
A1IXH H25 H25 H 0 1 N N N N N N 7.782  -4.487  21.075 5.275  -1.634 -0.973 H25 A1IXH 63 
A1IXH H27 H27 H 0 1 N N N N N N 6.508  -2.484  24.179 5.398  -5.994 -2.438 H27 A1IXH 64 
A1IXH H28 H28 H 0 1 N N N N N N 4.001  -6.417  23.274 1.581  -4.180 0.434  H28 A1IXH 65 
A1IXH H29 H29 H 0 1 N N N N N N 17.576 -7.956  18.336 -4.346 -0.171 1.494  H29 A1IXH 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 
A1IXH C27 C26 SING N N 1  
A1IXH C27 O5  SING N N 2  
A1IXH C26 O4  SING N N 3  
A1IXH O5  C28 SING N N 4  
A1IXH O4  C25 SING N N 5  
A1IXH C28 C25 DOUB Y N 6  
A1IXH C28 C29 SING Y N 7  
A1IXH C25 C24 SING Y N 8  
A1IXH C29 C22 DOUB Y N 9  
A1IXH C24 C23 DOUB Y N 10 
A1IXH C22 C23 SING Y N 11 
A1IXH C22 C3  SING N N 12 
A1IXH C18 C16 SING N N 13 
A1IXH C3  C4  DOUB Y N 14 
A1IXH C3  C2  SING Y N 15 
A1IXH C1  C2  SING N N 16 
A1IXH C4  C5  SING Y N 17 
A1IXH C2  C7  DOUB Y N 18 
A1IXH O3  C19 DOUB N N 19 
A1IXH C5  C6  DOUB Y N 20 
A1IXH C16 N1  SING N N 21 
A1IXH C16 C19 SING N N 22 
A1IXH C16 C17 SING N N 23 
A1IXH C15 N1  SING N N 24 
A1IXH C15 C14 SING N N 25 
A1IXH C7  C6  SING Y N 26 
A1IXH C7  C8  SING N N 27 
A1IXH C9  C8  DOUB N E 28 
A1IXH C9  C10 SING N N 29 
A1IXH C20 C14 DOUB Y N 30 
A1IXH C20 C10 SING Y N 31 
A1IXH C19 O2  SING N N 32 
A1IXH C17 O1  SING N N 33 
A1IXH C14 C13 SING Y N 34 
A1IXH C10 C11 DOUB Y N 35 
A1IXH C13 C12 DOUB Y N 36 
A1IXH C11 C12 SING Y N 37 
A1IXH C11 C21 SING N N 38 
A1IXH F3  C21 SING N N 39 
A1IXH F2  C21 SING N N 40 
A1IXH C21 F1  SING N N 41 
A1IXH C15 H1  SING N N 42 
A1IXH C15 H2  SING N N 43 
A1IXH C17 H3  SING N N 44 
A1IXH C17 H4  SING N N 45 
A1IXH C18 H5  SING N N 46 
A1IXH C18 H6  SING N N 47 
A1IXH C18 H7  SING N N 48 
A1IXH C20 H8  SING N N 49 
A1IXH C23 H9  SING N N 50 
A1IXH C24 H10 SING N N 51 
A1IXH C26 H11 SING N N 52 
A1IXH C26 H12 SING N N 53 
A1IXH C27 H13 SING N N 54 
A1IXH C27 H14 SING N N 55 
A1IXH C1  H15 SING N N 56 
A1IXH C1  H16 SING N N 57 
A1IXH C1  H17 SING N N 58 
A1IXH C4  H18 SING N N 59 
A1IXH C5  H19 SING N N 60 
A1IXH C6  H20 SING N N 61 
A1IXH C8  H21 SING N N 62 
A1IXH C9  H22 SING N N 63 
A1IXH C12 H23 SING N N 64 
A1IXH C13 H24 SING N N 65 
A1IXH N1  H25 SING N N 66 
A1IXH O1  H27 SING N N 67 
A1IXH O2  H28 SING N N 68 
A1IXH C29 H29 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 
A1IXH InChI            InChI                1.06  "InChI=1S/C29H28F3NO5/c1-18-20(4-3-5-23(18)21-9-11-25-26(15-21)38-13-12-37-25)7-8-22-14-19(6-10-24(22)29(30,31)32)16-33-28(2,17-34)27(35)36/h3-11,14-15,33-34H,12-13,16-17H2,1-2H3,(H,35,36)/b8-7+/t28-/m1/s1" 
A1IXH InChIKey         InChI                1.06  PTGUEPRQUFAZLN-UWSNOUECSA-N                                                                                                                                                                                    
A1IXH SMILES_CANONICAL CACTVS               3.385 "Cc1c(cccc1c2ccc3OCCOc3c2)/C=C/c4cc(CN[C@](C)(CO)C(O)=O)ccc4C(F)(F)F"                                                                                                                                          
A1IXH SMILES           CACTVS               3.385 "Cc1c(cccc1c2ccc3OCCOc3c2)C=Cc4cc(CN[C](C)(CO)C(O)=O)ccc4C(F)(F)F"                                                                                                                                             
A1IXH SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1c(cccc1c2ccc3c(c2)OCCO3)/C=C/c4cc(ccc4C(F)(F)F)CN[C@](C)(CO)C(=O)O"                                                                                                                                        
A1IXH SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1c(cccc1c2ccc3c(c2)OCCO3)C=Cc4cc(ccc4C(F)(F)F)CNC(C)(CO)C(=O)O"                                                                                                                                             
# 
_pdbx_chem_comp_identifier.comp_id           A1IXH 
_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~{R})-2-[[3-[(~{E})-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-phenyl]ethenyl]-4-(trifluoromethyl)phenyl]methylamino]-2-methyl-3-oxidanyl-propanoic 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 
A1IXH "Create component" 2024-12-19 PDBE 
A1IXH "Initial release"  2025-06-18 RCSB 
# 
