data_A1IRJ
# 
_chem_comp.id                                    A1IRJ 
_chem_comp.name                                  "1-[2-(3,5-dicyclopropyl-4-ethynyl-phenyl)ethanoylamino]cyclohexane-1-carboxylic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C23 H27 N O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-10-09 
_chem_comp.pdbx_modified_date                    2025-08-15 
_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                        365.465 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IRJ 
_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        9H0H 
_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 
A1IRJ O1  O1  O 0 1 N N N N N N 0.179  6.098  37.665 2.140  -2.131 0.917  O1  A1IRJ 1  
A1IRJ C2  C1  C 0 1 Y N N N N N 3.743  6.799  30.462 -3.620 0.094  0.113  C2  A1IRJ 2  
A1IRJ C3  C2  C 0 1 Y N N N N N 2.962  5.650  30.579 -2.914 1.295  0.042  C3  A1IRJ 3  
A1IRJ C4  C3  C 0 1 Y N N N N N 1.684  5.801  31.108 -1.656 1.320  -0.524 C4  A1IRJ 4  
A1IRJ C5  C4  C 0 1 Y N N N N N 1.202  7.040  31.510 -1.095 0.157  -1.021 C5  A1IRJ 5  
A1IRJ C6  C5  C 0 1 Y N N N N N 2.006  8.160  31.359 -1.790 -1.038 -0.953 C6  A1IRJ 6  
A1IRJ C14 C6  C 0 1 N N N N N N 2.150  7.214  36.115 3.529  0.758  1.216  C14 A1IRJ 7  
A1IRJ C15 C7  C 0 1 N N N N N N 3.462  4.293  30.108 -3.523 2.563  0.582  C15 A1IRJ 8  
A1IRJ C16 C8  C 0 1 N N N N N N 4.155  9.320  30.703 -3.803 -2.378 -0.312 C16 A1IRJ 9  
A1IRJ C20 C9  C 0 1 N N N N N N 3.585  10.601 30.180 -3.164 -3.523 0.478  C20 A1IRJ 10 
A1IRJ C21 C10 C 0 1 N N N N N N 4.546  9.815  29.345 -3.211 -3.580 -1.050 C21 A1IRJ 11 
A1IRJ C1  C11 C 0 1 Y N N N N N 3.292  8.081  30.842 -3.046 -1.076 -0.384 C1  A1IRJ 12 
A1IRJ C10 C12 C 0 1 N N N N N N 2.190  4.741  35.670 5.026  -0.289 -0.488 C10 A1IRJ 13 
A1IRJ C11 C13 C 0 1 N N N N N N 3.678  5.033  35.524 5.267  1.084  -1.119 C11 A1IRJ 14 
A1IRJ C12 C14 C 0 1 N N N N N N 3.913  6.234  34.623 5.166  2.165  -0.042 C12 A1IRJ 15 
A1IRJ C13 C15 C 0 1 N N N N N N 3.366  7.507  35.254 3.770  2.131  0.585  C13 A1IRJ 16 
A1IRJ C17 C16 C 0 1 N N N N N N 5.084  6.680  29.973 -4.926 0.062  0.700  C17 A1IRJ 17 
A1IRJ C18 C17 C 0 1 N N N N N N 6.188  6.598  29.603 -5.997 0.036  1.180  C18 A1IRJ 18 
A1IRJ C19 C18 C 0 1 N N N N N N 0.089  5.800  36.456 3.393  -1.676 0.761  C19 A1IRJ 19 
A1IRJ C22 C19 C 0 1 N N N N N N 2.584  3.350  29.345 -3.730 3.720  -0.397 C22 A1IRJ 20 
A1IRJ C23 C20 C 0 1 N N N N N N 3.000  3.018  30.743 -2.627 3.801  0.660  C23 A1IRJ 21 
A1IRJ C7  C21 C 0 1 N N N N N N -0.117 7.145  32.241 0.279  0.191  -1.638 C7  A1IRJ 22 
A1IRJ C8  C22 C 0 1 N N N N N N 0.153  7.230  33.731 1.315  -0.062 -0.573 C8  A1IRJ 23 
A1IRJ C9  C23 C 0 1 N N N N N N 1.333  6.015  35.588 3.631  -0.324 0.139  C9  A1IRJ 24 
A1IRJ N1  N1  N 0 1 N N N N N N 0.706  6.144  34.277 2.624  -0.078 -0.896 N1  A1IRJ 25 
A1IRJ O2  O2  O 0 1 N N N N N N -0.931 5.359  35.877 4.330  -2.350 1.118  O2  A1IRJ 26 
A1IRJ O3  O3  O 0 1 N N N N N N -0.353 8.100  34.425 0.971  -0.251 0.574  O3  A1IRJ 27 
A1IRJ H27 H1  H 0 1 N N N N N N -0.654 5.940  38.094 2.037  -3.004 1.321  H27 A1IRJ 28 
A1IRJ H1  H2  H 0 1 N N N N N N 1.050  4.932  31.209 -1.108 2.249  -0.580 H1  A1IRJ 29 
A1IRJ H2  H3  H 0 1 N N N N N N 1.619  9.125  31.653 -1.347 -1.942 -1.343 H2  A1IRJ 30 
A1IRJ H15 H4  H 0 1 N N N N N N 1.503  8.104  36.128 4.278  0.575  1.987  H15 A1IRJ 31 
A1IRJ H14 H5  H 0 1 N N N N N N 2.487  6.990  37.138 2.535  0.734  1.663  H14 A1IRJ 32 
A1IRJ H16 H6  H 0 1 N N N N N N 4.516  4.289  29.793 -4.267 2.430  1.368  H16 A1IRJ 33 
A1IRJ H17 H7  H 0 1 N N N N N N 4.925  9.435  31.481 -4.889 -2.290 -0.281 H17 A1IRJ 34 
A1IRJ H19 H8  H 0 1 N N N N N N 2.524  10.655 29.894 -2.197 -3.334 0.945  H19 A1IRJ 35 
A1IRJ H20 H9  H 0 1 N N N N N N 3.895  11.561 30.619 -3.830 -4.188 1.028  H20 A1IRJ 36 
A1IRJ H22 H10 H 0 1 N N N N N N 5.563  10.197 29.170 -3.909 -4.284 -1.506 H22 A1IRJ 37 
A1IRJ H21 H11 H 0 1 N N N N N N 4.192  9.291  28.445 -2.276 -3.430 -1.589 H21 A1IRJ 38 
A1IRJ H6  H12 H 0 1 N N N N N N 2.018  4.261  36.645 5.098  -1.059 -1.255 H6  A1IRJ 39 
A1IRJ H7  H13 H 0 1 N N N N N N 1.884  4.056  34.865 5.775  -0.472 0.282  H7  A1IRJ 40 
A1IRJ H8  H14 H 0 1 N N N N N N 4.103  5.240  36.517 6.261  1.108  -1.566 H8  A1IRJ 41 
A1IRJ H9  H15 H 0 1 N N N N N N 4.176  4.154  35.088 4.518  1.266  -1.889 H9  A1IRJ 42 
A1IRJ H10 H16 H 0 1 N N N N N N 4.994  6.352  34.455 5.915  1.983  0.729  H10 A1IRJ 43 
A1IRJ H11 H17 H 0 1 N N N N N N 3.409  6.065  33.660 5.338  3.143  -0.491 H11 A1IRJ 44 
A1IRJ H12 H18 H 0 1 N N N N N N 4.148  7.962  35.880 3.021  2.314  -0.185 H12 A1IRJ 45 
A1IRJ H13 H19 H 0 1 N N N N N N 3.080  8.209  34.457 3.698  2.901  1.353  H13 A1IRJ 46 
A1IRJ H18 H20 H 0 1 N N N N N N 7.191  6.524  29.267 -6.955 0.012  1.610  H18 A1IRJ 47 
A1IRJ H23 H21 H 0 1 N N N N N N 1.540  3.622  29.132 -3.425 3.565  -1.432 H23 A1IRJ 48 
A1IRJ H24 H22 H 0 1 N N N N N N 2.994  2.779  28.499 -4.610 4.349  -0.255 H24 A1IRJ 49 
A1IRJ H25 H23 H 0 1 N N N N N N 3.716  2.203  30.925 -2.781 4.482  1.497  H25 A1IRJ 50 
A1IRJ H26 H24 H 0 1 N N N N N N 2.261  3.046  31.558 -1.596 3.698  0.320  H26 A1IRJ 51 
A1IRJ H3  H25 H 0 1 N N N N N N -0.652 8.048  31.910 0.352  -0.580 -2.406 H3  A1IRJ 52 
A1IRJ H4  H26 H 0 1 N N N N N N -0.730 6.257  32.027 0.452  1.169  -2.088 H4  A1IRJ 53 
A1IRJ H5  H27 H 0 1 N N N N N N 0.688  5.316  33.717 2.899  0.073  -1.814 H5  A1IRJ 54 
# 
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 
A1IRJ C1  C2  DOUB Y N 1  
A1IRJ C2  C3  SING Y N 2  
A1IRJ C3  C4  DOUB Y N 3  
A1IRJ C4  C5  SING Y N 4  
A1IRJ C1  C6  SING Y N 5  
A1IRJ C5  C6  DOUB Y N 6  
A1IRJ C5  C7  SING N N 7  
A1IRJ C7  C8  SING N N 8  
A1IRJ C8  N1  SING N N 9  
A1IRJ N1  C9  SING N N 10 
A1IRJ C9  C10 SING N N 11 
A1IRJ C10 C11 SING N N 12 
A1IRJ C11 C12 SING N N 13 
A1IRJ C12 C13 SING N N 14 
A1IRJ C9  C14 SING N N 15 
A1IRJ C13 C14 SING N N 16 
A1IRJ C3  C15 SING N N 17 
A1IRJ C1  C16 SING N N 18 
A1IRJ C2  C17 SING N N 19 
A1IRJ C17 C18 TRIP N N 20 
A1IRJ C9  C19 SING N N 21 
A1IRJ C19 O1  SING N N 22 
A1IRJ C19 O2  DOUB N N 23 
A1IRJ C8  O3  DOUB N N 24 
A1IRJ C16 C20 SING N N 25 
A1IRJ C16 C21 SING N N 26 
A1IRJ C20 C21 SING N N 27 
A1IRJ C15 C22 SING N N 28 
A1IRJ C15 C23 SING N N 29 
A1IRJ C22 C23 SING N N 30 
A1IRJ O1  H27 SING N N 31 
A1IRJ C4  H1  SING N N 32 
A1IRJ C6  H2  SING N N 33 
A1IRJ C14 H15 SING N N 34 
A1IRJ C14 H14 SING N N 35 
A1IRJ C15 H16 SING N N 36 
A1IRJ C16 H17 SING N N 37 
A1IRJ C20 H19 SING N N 38 
A1IRJ C20 H20 SING N N 39 
A1IRJ C21 H22 SING N N 40 
A1IRJ C21 H21 SING N N 41 
A1IRJ C10 H6  SING N N 42 
A1IRJ C10 H7  SING N N 43 
A1IRJ C11 H8  SING N N 44 
A1IRJ C11 H9  SING N N 45 
A1IRJ C12 H10 SING N N 46 
A1IRJ C12 H11 SING N N 47 
A1IRJ C13 H12 SING N N 48 
A1IRJ C13 H13 SING N N 49 
A1IRJ C18 H18 SING N N 50 
A1IRJ C22 H23 SING N N 51 
A1IRJ C22 H24 SING N N 52 
A1IRJ C23 H25 SING N N 53 
A1IRJ C23 H26 SING N N 54 
A1IRJ C7  H3  SING N N 55 
A1IRJ C7  H4  SING N N 56 
A1IRJ N1  H5  SING N N 57 
# 
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 
A1IRJ InChI            InChI                1.06  "InChI=1S/C23H27NO3/c1-2-18-19(16-6-7-16)12-15(13-20(18)17-8-9-17)14-21(25)24-23(22(26)27)10-4-3-5-11-23/h1,12-13,16-17H,3-11,14H2,(H,24,25)(H,26,27)" 
A1IRJ InChIKey         InChI                1.06  POVIYJQHSAWKPJ-UHFFFAOYSA-N                                                                                                                            
A1IRJ SMILES_CANONICAL CACTVS               3.385 "OC(=O)C1(CCCCC1)NC(=O)Cc2cc(C3CC3)c(C#C)c(c2)C4CC4"                                                                                                   
A1IRJ SMILES           CACTVS               3.385 "OC(=O)C1(CCCCC1)NC(=O)Cc2cc(C3CC3)c(C#C)c(c2)C4CC4"                                                                                                   
A1IRJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C#Cc1c(cc(cc1C2CC2)CC(=O)NC3(CCCCC3)C(=O)O)C4CC4"                                                                                                     
A1IRJ SMILES           "OpenEye OEToolkits" 2.0.7 "C#Cc1c(cc(cc1C2CC2)CC(=O)NC3(CCCCC3)C(=O)O)C4CC4"                                                                                                     
# 
_pdbx_chem_comp_identifier.comp_id           A1IRJ 
_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-[2-(3,5-dicyclopropyl-4-ethynyl-phenyl)ethanoylamino]cyclohexane-1-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 
A1IRJ "Create component" 2024-10-09 PDBE 
A1IRJ "Initial release"  2025-08-20 RCSB 
# 
