data_I8F
# 
_chem_comp.id                                    I8F 
_chem_comp.name                                  "(2~{S})-2-[[(2~{S})-1-(3-cyclohexylpropanoyl)piperidin-2-yl]carbonylamino]-3-phenyl-propanoic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C24 H34 N2 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-06-14 
_chem_comp.pdbx_modified_date                    2023-06-02 
_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                        414.538 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     I8F 
_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        7XZK 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
I8F O3  O1  O 0 1 N N N 22.378 8.522  27.551 -4.981 -0.803 -2.611 O3  I8F 1  
I8F O22 O2  O 0 1 N N N 19.406 6.562  22.632 0.133  0.113  -0.201 O22 I8F 2  
I8F C21 C1  C 0 1 N N N 18.921 5.701  23.334 0.772  0.976  0.364  C21 I8F 3  
I8F C23 C2  C 0 1 N N N 19.230 4.244  23.110 2.270  0.857  0.470  C23 I8F 4  
I8F C24 C3  C 0 1 N N N 20.498 4.097  22.284 2.728  -0.435 -0.212 C24 I8F 5  
I8F C25 C4  C 0 1 N N N 20.173 3.562  20.901 4.250  -0.555 -0.104 C25 I8F 6  
I8F C30 C5  C 0 1 N N N 20.512 2.085  20.789 4.696  -1.904 -0.674 C30 I8F 7  
I8F C29 C6  C 0 1 N N N 20.221 1.640  19.361 6.217  -2.025 -0.567 C29 I8F 8  
I8F C28 C7  C 0 1 N N N 19.680 2.791  18.522 6.876  -0.894 -1.359 C28 I8F 9  
I8F C27 C8  C 0 1 N N N 18.429 3.359  19.165 6.430  0.455  -0.789 C27 I8F 10 
I8F C26 C9  C 0 1 N N N 18.698 3.722  20.612 4.909  0.576  -0.896 C26 I8F 11 
I8F N16 N1  N 0 1 N N N 18.093 5.965  24.325 0.141  2.041  0.897  N16 I8F 12 
I8F C17 C10 C 0 1 N N N 17.675 5.022  25.354 0.883  3.029  1.692  C17 I8F 13 
I8F C18 C11 C 0 1 N N N 16.151 4.977  25.397 0.627  4.423  1.110  C18 I8F 14 
I8F C19 C12 C 0 1 N N N 15.543 6.355  25.582 -0.882 4.674  1.043  C19 I8F 15 
I8F C20 C13 C 0 1 N N N 16.046 7.293  24.505 -1.532 3.639  0.123  C20 I8F 16 
I8F C14 C14 C 0 1 N N S 17.568 7.317  24.443 -1.299 2.240  0.688  C14 I8F 17 
I8F C13 C15 C 0 1 N N N 18.194 8.174  25.503 -1.815 1.212  -0.286 C13 I8F 18 
I8F O15 O3  O 0 1 N N N 17.710 9.247  25.768 -1.381 1.177  -1.417 O15 I8F 19 
I8F N5  N2  N 0 1 N N N 19.286 7.698  26.076 -2.760 0.331  0.102  N5  I8F 20 
I8F C4  C16 C 0 1 N N S 20.064 8.410  27.066 -3.261 -0.668 -0.845 C4  I8F 21 
I8F C2  C17 C 0 1 N N N 21.440 7.810  27.163 -4.367 -0.066 -1.672 C2  I8F 22 
I8F O1  O4  O 0 1 N N N 21.588 6.625  26.833 -4.703 1.081  -1.490 O1  I8F 23 
I8F C6  C18 C 0 1 N N N 19.321 8.274  28.386 -3.800 -1.875 -0.074 C6  I8F 24 
I8F C7  C19 C 0 1 Y N N 19.983 8.969  29.547 -2.668 -2.550 0.657  C7  I8F 25 
I8F C12 C20 C 0 1 Y N N 20.600 8.197  30.518 -1.946 -3.553 0.037  C12 I8F 26 
I8F C11 C21 C 0 1 Y N N 21.207 8.808  31.604 -0.908 -4.173 0.707  C11 I8F 27 
I8F C10 C22 C 0 1 Y N N 21.181 10.195 31.723 -0.591 -3.789 1.997  C10 I8F 28 
I8F C9  C23 C 0 1 Y N N 20.553 10.971 30.753 -1.313 -2.786 2.616  C9  I8F 29 
I8F C8  C24 C 0 1 Y N N 19.949 10.354 29.665 -2.348 -2.163 1.944  C8  I8F 30 
I8F H1  H1  H 0 1 N N N 23.182 8.017  27.547 -5.684 -0.373 -3.117 H1  I8F 31 
I8F H2  H2  H 0 1 N N N 18.392 3.773  22.576 2.738  1.711  -0.019 H2  I8F 32 
I8F H3  H3  H 0 1 N N N 19.370 3.749  24.082 2.560  0.836  1.520  H3  I8F 33 
I8F H4  H4  H 0 1 N N N 21.181 3.399  22.791 2.261  -1.289 0.277  H4  I8F 34 
I8F H5  H5  H 0 1 N N N 20.983 5.080  22.187 2.439  -0.414 -1.262 H5  I8F 35 
I8F H6  H6  H 0 1 N N N 20.752 4.122  20.152 4.547  -0.487 0.942  H6  I8F 36 
I8F H7  H7  H 0 1 N N N 19.896 1.506  21.493 4.227  -2.710 -0.109 H7  I8F 37 
I8F H8  H8  H 0 1 N N N 21.576 1.928  21.019 4.399  -1.972 -1.720 H8  I8F 38 
I8F H9  H9  H 0 1 N N N 19.476 0.831  19.383 6.514  -1.956 0.480  H9  I8F 39 
I8F H10 H10 H 0 1 N N N 21.151 1.270  18.904 6.535  -2.985 -0.972 H10 I8F 40 
I8F H11 H11 H 0 1 N N N 19.437 2.424  17.514 7.960  -0.980 -1.282 H11 I8F 41 
I8F H12 H12 H 0 1 N N N 20.443 3.580  18.451 6.579  -0.962 -2.405 H12 I8F 42 
I8F H13 H13 H 0 1 N N N 18.117 4.260  18.617 6.727  0.523  0.257  H13 I8F 43 
I8F H14 H14 H 0 1 N N N 17.627 2.608  19.123 6.899  1.260  -1.353 H14 I8F 44 
I8F H15 H15 H 0 1 N N N 18.400 4.766  20.791 4.612  0.507  -1.943 H15 I8F 45 
I8F H16 H16 H 0 1 N N N 18.120 3.057  21.271 4.591  1.536  -0.491 H16 I8F 46 
I8F H17 H17 H 0 1 N N N 18.067 4.022  25.119 0.541  2.997  2.727  H17 I8F 47 
I8F H18 H18 H 0 1 N N N 18.062 5.347  26.331 1.949  2.806  1.650  H18 I8F 48 
I8F H19 H19 H 0 1 N N N 15.782 4.551  24.452 1.093  5.175  1.748  H19 I8F 49 
I8F H20 H20 H 0 1 N N N 15.839 4.336  26.235 1.050  4.482  0.108  H20 I8F 50 
I8F H21 H21 H 0 1 N N N 15.827 6.749  26.569 -1.308 4.590  2.043  H21 I8F 51 
I8F H22 H22 H 0 1 N N N 14.447 6.281  25.518 -1.066 5.675  0.652  H22 I8F 52 
I8F H23 H23 H 0 1 N N N 15.682 8.309  24.719 -2.603 3.833  0.057  H23 I8F 53 
I8F H24 H24 H 0 1 N N N 15.655 6.961  23.532 -1.089 3.707  -0.871 H24 I8F 54 
I8F H25 H25 H 0 1 N N N 17.807 7.814  23.491 -1.823 2.141  1.639  H25 I8F 55 
I8F H26 H26 H 0 1 N N N 19.595 6.786  25.807 -3.107 0.360  1.007  H26 I8F 56 
I8F H27 H27 H 0 1 N N N 20.143 9.474  26.799 -2.451 -0.988 -1.500 H27 I8F 57 
I8F H28 H28 H 0 1 N N N 18.314 8.699  28.259 -4.549 -1.542 0.645  H28 I8F 58 
I8F H29 H29 H 0 1 N N N 19.240 7.204  28.627 -4.253 -2.579 -0.772 H29 I8F 59 
I8F H30 H30 H 0 1 N N N 20.608 7.121  30.429 -2.194 -3.853 -0.970 H30 I8F 60 
I8F H31 H31 H 0 1 N N N 21.699 8.209  32.356 -0.345 -4.957 0.223  H31 I8F 61 
I8F H32 H32 H 0 1 N N N 21.650 10.671 32.572 0.219  -4.273 2.521  H32 I8F 62 
I8F H33 H33 H 0 1 N N N 20.535 12.047 30.846 -1.066 -2.486 3.624  H33 I8F 63 
I8F H34 H34 H 0 1 N N N 19.454 10.949 28.912 -2.909 -1.376 2.427  H34 I8F 64 
# 
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 
I8F C28 C27 SING N N 1  
I8F C28 C29 SING N N 2  
I8F C27 C26 SING N N 3  
I8F C29 C30 SING N N 4  
I8F C26 C25 SING N N 5  
I8F C30 C25 SING N N 6  
I8F C25 C24 SING N N 7  
I8F C24 C23 SING N N 8  
I8F O22 C21 DOUB N N 9  
I8F C23 C21 SING N N 10 
I8F C21 N16 SING N N 11 
I8F N16 C14 SING N N 12 
I8F N16 C17 SING N N 13 
I8F C14 C20 SING N N 14 
I8F C14 C13 SING N N 15 
I8F C20 C19 SING N N 16 
I8F C17 C18 SING N N 17 
I8F C18 C19 SING N N 18 
I8F C13 O15 DOUB N N 19 
I8F C13 N5  SING N N 20 
I8F N5  C4  SING N N 21 
I8F O1  C2  DOUB N N 22 
I8F C4  C2  SING N N 23 
I8F C4  C6  SING N N 24 
I8F C2  O3  SING N N 25 
I8F C6  C7  SING N N 26 
I8F C7  C8  DOUB Y N 27 
I8F C7  C12 SING Y N 28 
I8F C8  C9  SING Y N 29 
I8F C12 C11 DOUB Y N 30 
I8F C9  C10 DOUB Y N 31 
I8F C11 C10 SING Y N 32 
I8F O3  H1  SING N N 33 
I8F C23 H2  SING N N 34 
I8F C23 H3  SING N N 35 
I8F C24 H4  SING N N 36 
I8F C24 H5  SING N N 37 
I8F C25 H6  SING N N 38 
I8F C30 H7  SING N N 39 
I8F C30 H8  SING N N 40 
I8F C29 H9  SING N N 41 
I8F C29 H10 SING N N 42 
I8F C28 H11 SING N N 43 
I8F C28 H12 SING N N 44 
I8F C27 H13 SING N N 45 
I8F C27 H14 SING N N 46 
I8F C26 H15 SING N N 47 
I8F C26 H16 SING N N 48 
I8F C17 H17 SING N N 49 
I8F C17 H18 SING N N 50 
I8F C18 H19 SING N N 51 
I8F C18 H20 SING N N 52 
I8F C19 H21 SING N N 53 
I8F C19 H22 SING N N 54 
I8F C20 H23 SING N N 55 
I8F C20 H24 SING N N 56 
I8F C14 H25 SING N N 57 
I8F N5  H26 SING N N 58 
I8F C4  H27 SING N N 59 
I8F C6  H28 SING N N 60 
I8F C6  H29 SING N N 61 
I8F C12 H30 SING N N 62 
I8F C11 H31 SING N N 63 
I8F C10 H32 SING N N 64 
I8F C9  H33 SING N N 65 
I8F C8  H34 SING N N 66 
# 
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 
I8F InChI            InChI                1.06  "InChI=1S/C24H34N2O4/c27-22(15-14-18-9-3-1-4-10-18)26-16-8-7-13-21(26)23(28)25-20(24(29)30)17-19-11-5-2-6-12-19/h2,5-6,11-12,18,20-21H,1,3-4,7-10,13-17H2,(H,25,28)(H,29,30)/t20-,21-/m0/s1" 
I8F InChIKey         InChI                1.06  XVAOXPXEZULIIX-SFTDATJTSA-N                                                                                                                                                                  
I8F SMILES_CANONICAL CACTVS               3.385 "OC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]2CCCCN2C(=O)CCC3CCCCC3"                                                                                                                                   
I8F SMILES           CACTVS               3.385 "OC(=O)[CH](Cc1ccccc1)NC(=O)[CH]2CCCCN2C(=O)CCC3CCCCC3"                                                                                                                                      
I8F SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)C[C@@H](C(=O)O)NC(=O)[C@@H]2CCCCN2C(=O)CCC3CCCCC3"                                                                                                                                
I8F SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)CC(C(=O)O)NC(=O)C2CCCCN2C(=O)CCC3CCCCC3"                                                                                                                                          
# 
_pdbx_chem_comp_identifier.comp_id           I8F 
_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})-2-[[(2~{S})-1-(3-cyclohexylpropanoyl)piperidin-2-yl]carbonylamino]-3-phenyl-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 
I8F "Create component"   2022-06-14 PDBJ 
I8F "Modify coordinates" 2022-06-21 PDBJ 
I8F "Modify name"        2022-06-21 PDBJ 
I8F "Initial release"    2023-06-07 RCSB 
# 
