data_A1IM2
# 
_chem_comp.id                                    A1IM2 
_chem_comp.name                                  "1-[[4-[4-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]carbonylamino]phenyl]phenyl]carbonylamino]cyclopentane-1-carboxylic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C30 H24 F3 N3 O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         
;1-(4'-(2-phenyl-5-(trifluoromethyl)oxazole-4-carboxamido)-[1,1'-biphenyl]-4-carboxamido)cyclopentane-1-carboxylic acid
;
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-08-14 
_chem_comp.pdbx_modified_date                    2025-06-20 
_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                        563.524 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IM2 
_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        9GMS 
_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 
A1IM2 C10  C1  C 0 1 Y N N N N N 166.606 159.282 172.729 -1.636  -0.468 -0.278 C10  A1IM2 1  
A1IM2 C13  C2  C 0 1 Y N N N N N 163.831 159.026 172.463 1.123   -0.210 -0.265 C13  A1IM2 2  
A1IM2 C15  C3  C 0 1 Y N N N N N 161.465 159.968 171.943 3.193   1.085  -0.765 C15  A1IM2 3  
A1IM2 C17  C4  C 0 1 Y N N N N N 159.480 158.576 172.030 5.359   0.188  -0.245 C17  A1IM2 4  
A1IM2 C20  C5  C 0 1 N N N N N N 156.057 156.690 171.363 9.055   -0.527 0.266  C20  A1IM2 5  
A1IM2 C21  C6  C 0 1 N N N N N N 155.324 156.907 172.725 9.563   -0.337 -1.140 C21  A1IM2 6  
A1IM2 C24  C7  C 0 1 N N N N N N 155.413 157.714 170.154 9.470   0.671  1.145  C24  A1IM2 7  
A1IM2 C26  C8  C 0 1 N N N N N N 154.958 155.441 169.628 10.482  -1.292 2.133  C26  A1IM2 8  
A1IM2 C02  C9  C 0 1 N N N N N N 170.470 161.726 176.149 -5.876  2.783  0.377  C02  A1IM2 9  
A1IM2 C05  C10 C 0 1 Y N N N N N 170.967 161.030 174.850 -6.179  1.317  0.204  C05  A1IM2 10 
A1IM2 C07  C11 C 0 1 Y N N N N N 170.184 160.496 173.822 -5.271  0.322  0.002  C07  A1IM2 11 
A1IM2 C08  C12 C 0 1 N N N N N N 168.659 160.451 173.699 -3.808  0.478  -0.086 C08  A1IM2 12 
A1IM2 C11  C13 C 0 1 Y N N N N N 165.944 158.152 173.219 -0.845  -1.491 0.234  C11  A1IM2 13 
A1IM2 C12  C14 C 0 1 Y N N N N N 164.557 158.031 173.081 0.527   -1.365 0.241  C12  A1IM2 14 
A1IM2 C14  C15 C 0 1 Y N N N N N 162.238 158.883 172.303 2.598   -0.071 -0.258 C14  A1IM2 15 
A1IM2 C16  C16 C 0 1 Y N N N N N 160.087 159.833 171.807 4.563   1.215  -0.759 C16  A1IM2 16 
A1IM2 C18  C17 C 0 1 N N N N N N 158.019 158.361 171.897 6.829   0.326  -0.237 C18  A1IM2 17 
A1IM2 C25  C18 C 0 1 N N N N N N 155.000 156.946 169.105 9.793   0.040  2.521  C25  A1IM2 18 
A1IM2 C27  C19 C 0 1 N N N N N N 155.874 155.416 170.980 9.699   -1.776 0.895  C27  A1IM2 19 
A1IM2 C29  C20 C 0 1 Y N N N N N 160.250 157.502 172.386 4.763   -0.970 0.262  C29  A1IM2 20 
A1IM2 C30  C21 C 0 1 Y N N N N N 161.627 157.639 172.524 3.393   -1.097 0.255  C30  A1IM2 21 
A1IM2 C31  C22 C 0 1 Y N N N N N 164.496 160.158 171.964 0.328   0.815  -0.778 C31  A1IM2 22 
A1IM2 C32  C23 C 0 1 Y N N N N N 165.883 160.278 172.101 -1.044  0.684  -0.783 C32  A1IM2 23 
A1IM2 C35  C24 C 0 1 Y N N N N N 172.294 160.231 173.385 -7.239  -0.576 0.031  C35  A1IM2 24 
A1IM2 C36  C25 C 0 1 Y N N N N N 173.624 159.817 172.663 -8.333  -1.570 -0.020 C36  A1IM2 25 
A1IM2 C37  C26 C 0 1 Y N N N N N 173.589 159.210 171.398 -8.044  -2.920 -0.222 C37  A1IM2 26 
A1IM2 C38  C27 C 0 1 Y N N N N N 174.770 158.841 170.772 -9.069  -3.842 -0.268 C38  A1IM2 27 
A1IM2 C39  C28 C 0 1 Y N N N N N 175.976 159.065 171.393 -10.381 -3.431 -0.114 C39  A1IM2 28 
A1IM2 C40  C29 C 0 1 Y N N N N N 176.011 159.664 172.658 -10.674 -2.094 0.086  C40  A1IM2 29 
A1IM2 C41  C30 C 0 1 Y N N N N N 174.830 160.035 173.285 -9.658  -1.163 0.140  C41  A1IM2 30 
A1IM2 F01  F1  F 0 1 N N N N N N 169.118 162.058 176.033 -5.880  3.411  -0.873 F01  A1IM2 31 
A1IM2 F03  F2  F 0 1 N N N N N N 170.643 160.898 177.195 -6.849  3.367  1.196  F03  A1IM2 32 
A1IM2 F04  F3  F 0 1 N N N N N N 171.184 162.841 176.362 -4.618  2.933  0.970  F04  A1IM2 33 
A1IM2 N09  N1  N 0 1 N N N N N N 168.028 159.378 172.877 -3.026  -0.601 -0.289 N09  A1IM2 34 
A1IM2 N19  N2  N 0 1 N N N N N N 157.537 156.998 171.520 7.597   -0.664 0.259  N19  A1IM2 35 
A1IM2 N34  N3  N 0 1 Y N N N N N 171.078 159.999 172.919 -5.964  -0.841 -0.100 N34  A1IM2 36 
A1IM2 O06  O1  O 0 1 Y N N N N N 172.223 160.839 174.529 -7.394  0.746  0.225  O06  A1IM2 37 
A1IM2 O22  O2  O 0 1 N N N N N N 154.155 157.356 172.750 10.637  -0.788 -1.460 O22  A1IM2 38 
A1IM2 O23  O3  O 0 1 N N N N N N 155.925 156.615 173.842 8.821   0.333  -2.036 O23  A1IM2 39 
A1IM2 O28  O4  O 0 1 N N N N N N 157.289 159.206 172.086 7.347   1.334  -0.678 O28  A1IM2 40 
A1IM2 O33  O5  O 0 1 N N N N N N 167.999 161.244 174.238 -3.306  1.580  0.024  O33  A1IM2 41 
A1IM2 H151 H1  H 0 0 N N N N N N 161.932 160.926 171.766 2.577   1.877  -1.166 H151 A1IM2 42 
A1IM2 H242 H3  H 0 0 N N N N N N 156.187 158.419 169.815 10.352  1.160  0.732  H242 A1IM2 43 
A1IM2 H241 H4  H 0 1 N N N N N N 154.559 158.275 170.561 8.647   1.381  1.234  H2   A1IM2 44 
A1IM2 H262 H6  H 0 0 N N N N N N 153.924 155.144 169.860 11.528  -1.121 1.880  H262 A1IM2 45 
A1IM2 H261 H7  H 0 0 N N N N N N 155.374 154.760 168.871 10.398  -2.016 2.944  H261 A1IM2 46 
A1IM2 H111 H8  H 0 0 N N N N N N 166.506 157.369 173.706 -1.307  -2.385 0.626  H111 A1IM2 47 
A1IM2 H121 H9  H 0 0 N N N N N N 164.053 157.154 173.460 1.141   -2.160 0.638  H121 A1IM2 48 
A1IM2 H161 H10 H 0 0 N N N N N N 159.483 160.685 171.532 5.023   2.110  -1.151 H161 A1IM2 49 
A1IM2 H251 H11 H 0 0 N N N N N N 153.999 157.261 168.776 10.474  0.676  3.088  H251 A1IM2 50 
A1IM2 H252 H12 H 0 0 N N N N N N 155.707 157.037 168.267 8.879   -0.148 3.085  H252 A1IM2 51 
A1IM2 H271 H13 H 0 0 N N N N N N 156.845 154.944 170.768 8.926   -2.483 1.195  H271 A1IM2 52 
A1IM2 H272 H14 H 0 0 N N N N N N 155.359 154.855 171.773 10.378  -2.244 0.183  H272 A1IM2 53 
A1IM2 H291 H15 H 0 0 N N N N N N 159.786 156.543 172.561 5.377   -1.764 0.660  H291 A1IM2 54 
A1IM2 H301 H16 H 0 0 N N N N N N 162.228 156.786 172.802 2.932   -1.992 0.648  H301 A1IM2 55 
A1IM2 H311 H17 H 0 0 N N N N N N 163.934 160.939 171.473 0.786   1.711  -1.170 H311 A1IM2 56 
A1IM2 H321 H18 H 0 0 N N N N N N 166.389 161.150 171.715 -1.661  1.477  -1.179 H321 A1IM2 57 
A1IM2 H371 H19 H 0 0 N N N N N N 172.642 159.030 170.912 -7.020  -3.242 -0.343 H371 A1IM2 58 
A1IM2 H381 H20 H 0 0 N N N N N N 174.742 158.378 169.797 -8.846  -4.888 -0.424 H381 A1IM2 59 
A1IM2 H391 H21 H 0 0 N N N N N N 176.896 158.779 170.905 -11.179 -4.157 -0.152 H391 A1IM2 60 
A1IM2 H401 H22 H 0 0 N N N N N N 176.958 159.838 173.146 -11.700 -1.780 0.205  H401 A1IM2 61 
A1IM2 H411 H23 H 0 0 N N N N N N 174.859 160.495 174.262 -9.888  -0.120 0.301  H411 A1IM2 62 
A1IM2 H091 H24 H 0 0 N N N N N N 168.612 158.709 172.418 -3.429  -1.470 -0.444 H091 A1IM2 63 
A1IM2 H191 H25 H 0 0 N N N N N N 158.205 156.270 171.367 7.183   -1.468 0.611  H191 A1IM2 64 
A1IM2 H3   H26 H 0 1 N N N N N N 155.345 156.799 174.572 9.189   0.429  -2.925 H3   A1IM2 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 
A1IM2 C10 C11  DOUB Y N 1  
A1IM2 C10 C32  SING Y N 2  
A1IM2 C10 N09  SING N N 3  
A1IM2 C13 C12  DOUB Y N 4  
A1IM2 C13 C14  SING N N 5  
A1IM2 C13 C31  SING Y N 6  
A1IM2 C15 C14  DOUB Y N 7  
A1IM2 C15 C16  SING Y N 8  
A1IM2 C17 C16  DOUB Y N 9  
A1IM2 C17 C18  SING N N 10 
A1IM2 C17 C29  SING Y N 11 
A1IM2 C20 C21  SING N N 12 
A1IM2 C20 C27  SING N N 13 
A1IM2 C20 N19  SING N N 14 
A1IM2 C21 O22  DOUB N N 15 
A1IM2 C21 O23  SING N N 16 
A1IM2 C24 C25  SING N N 17 
A1IM2 C26 C25  SING N N 18 
A1IM2 C26 C27  SING N N 19 
A1IM2 C02 C05  SING N N 20 
A1IM2 C02 F01  SING N N 21 
A1IM2 C02 F03  SING N N 22 
A1IM2 C02 F04  SING N N 23 
A1IM2 C05 C07  DOUB Y N 24 
A1IM2 C05 O06  SING Y N 25 
A1IM2 C07 C08  SING N N 26 
A1IM2 C07 N34  SING Y N 27 
A1IM2 C08 N09  SING N N 28 
A1IM2 C08 O33  DOUB N N 29 
A1IM2 C11 C12  SING Y N 30 
A1IM2 C14 C30  SING Y N 31 
A1IM2 C18 N19  SING N N 32 
A1IM2 C18 O28  DOUB N N 33 
A1IM2 C29 C30  DOUB Y N 34 
A1IM2 C31 C32  DOUB Y N 35 
A1IM2 C35 C36  SING N N 36 
A1IM2 C35 N34  DOUB Y N 37 
A1IM2 C35 O06  SING Y N 38 
A1IM2 C36 C37  DOUB Y N 39 
A1IM2 C36 C41  SING Y N 40 
A1IM2 C37 C38  SING Y N 41 
A1IM2 C38 C39  DOUB Y N 42 
A1IM2 C39 C40  SING Y N 43 
A1IM2 C40 C41  DOUB Y N 44 
A1IM2 C15 H151 SING N N 45 
A1IM2 C24 H242 SING N N 46 
A1IM2 C24 H241 SING N N 47 
A1IM2 C26 H262 SING N N 48 
A1IM2 C26 H261 SING N N 49 
A1IM2 C11 H111 SING N N 50 
A1IM2 C12 H121 SING N N 51 
A1IM2 C16 H161 SING N N 52 
A1IM2 C25 H251 SING N N 53 
A1IM2 C25 H252 SING N N 54 
A1IM2 C27 H271 SING N N 55 
A1IM2 C27 H272 SING N N 56 
A1IM2 C29 H291 SING N N 57 
A1IM2 C30 H301 SING N N 58 
A1IM2 C31 H311 SING N N 59 
A1IM2 C32 H321 SING N N 60 
A1IM2 C37 H371 SING N N 61 
A1IM2 C38 H381 SING N N 62 
A1IM2 C39 H391 SING N N 63 
A1IM2 C40 H401 SING N N 64 
A1IM2 C41 H411 SING N N 65 
A1IM2 N09 H091 SING N N 66 
A1IM2 N19 H191 SING N N 67 
A1IM2 O23 H3   SING N N 68 
A1IM2 C24 C20  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 
A1IM2 InChI            InChI                1.06  "InChI=1S/C30H24F3N3O5/c31-30(32,33)24-23(35-27(41-24)21-6-2-1-3-7-21)26(38)34-22-14-12-19(13-15-22)18-8-10-20(11-9-18)25(37)36-29(28(39)40)16-4-5-17-29/h1-3,6-15H,4-5,16-17H2,(H,34,38)(H,36,37)(H,39,40)" 
A1IM2 InChIKey         InChI                1.06  KCKYDKRAHWWVSJ-UHFFFAOYSA-N                                                                                                                                                                                  
A1IM2 SMILES_CANONICAL CACTVS               3.385 "OC(=O)C1(CCCC1)NC(=O)c2ccc(cc2)c3ccc(NC(=O)c4nc(oc4C(F)(F)F)c5ccccc5)cc3"                                                                                                                                   
A1IM2 SMILES           CACTVS               3.385 "OC(=O)C1(CCCC1)NC(=O)c2ccc(cc2)c3ccc(NC(=O)c4nc(oc4C(F)(F)F)c5ccccc5)cc3"                                                                                                                                   
A1IM2 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)c2nc(c(o2)C(F)(F)F)C(=O)Nc3ccc(cc3)c4ccc(cc4)C(=O)NC5(CCCC5)C(=O)O"                                                                                                                               
A1IM2 SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)c2nc(c(o2)C(F)(F)F)C(=O)Nc3ccc(cc3)c4ccc(cc4)C(=O)NC5(CCCC5)C(=O)O"                                                                                                                               
# 
_pdbx_chem_comp_identifier.comp_id           A1IM2 
_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        "1-[[4-[4-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]carbonylamino]phenyl]phenyl]carbonylamino]cyclopentane-1-carboxylic acid" 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1IM2 
_pdbx_chem_comp_synonyms.name         
;1-(4'-(2-phenyl-5-(trifluoromethyl)oxazole-4-carboxamido)-[1,1'-biphenyl]-4-carboxamido)cyclopentane-1-carboxylic acid
;
_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 
A1IM2 "Create component"              2024-08-29 PDBE 
A1IM2 "Modify synonyms"               2024-08-29 PDBE 
A1IM2 "Modify model coordinates code" 2024-08-29 PDBE 
A1IM2 "Initial release"               2025-06-25 RCSB 
# 
