data_A1IVX
# 
_chem_comp.id                                    A1IVX 
_chem_comp.name                                  "(3~{S},4~{R},5~{R},6~{R})-4-acetamido-3-azanyl-6-(butanoylamino)-5-pentan-3-yloxy-cyclohexene-1-carboxylic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H31 N3 O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-12-05 
_chem_comp.pdbx_modified_date                    2025-12-12 
_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                        369.456 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IVX 
_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        9HLI 
_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 
A1IVX C4  C1  C 0 1 N N N N N N 117.800 70.673 101.472 -2.454 0.145  0.492  C4  A1IVX 1  
A1IVX C14 C2  C 0 1 N N N N N N 116.528 69.005 97.464  0.305  2.361  -1.465 C14 A1IVX 2  
A1IVX C5  C3  C 0 1 N N R N N N 116.329 71.708 99.836  -0.446 -0.586 -0.678 C5  A1IVX 3  
A1IVX C6  C4  C 0 1 N N N N N N 115.598 72.994 100.168 -0.196 -2.063 -0.766 C6  A1IVX 4  
A1IVX C11 C5  C 0 1 N N N N N N 112.681 69.008 98.131  3.633  0.403  1.736  C11 A1IVX 5  
A1IVX C7  C6  C 0 1 N N N N N N 116.311 73.979 100.844 -1.311 -2.932 -1.168 C7  A1IVX 6  
A1IVX C8  C7  C 0 1 N N N N N N 114.330 73.220 99.842  0.965  -2.626 -0.505 C8  A1IVX 7  
A1IVX C9  C8  C 0 1 N N S N N N 113.474 72.230 99.100  2.190  -1.861 -0.094 C9  A1IVX 8  
A1IVX C10 C9  C 0 1 N N R N N N 114.090 70.819 99.000  1.800  -0.459 0.381  C10 A1IVX 9  
A1IVX C12 C10 C 0 1 N N N N N N 112.080 68.400 96.898  4.872  1.243  1.903  C12 A1IVX 10 
A1IVX C13 C11 C 0 1 N N R N N N 115.599 70.872 98.774  0.882  0.174  -0.672 C13 A1IVX 11 
A1IVX N1  N1  N 0 1 N N N N N N 116.558 70.973 101.068 -1.181 -0.291 0.554  N1  A1IVX 12 
A1IVX N2  N2  N 0 1 N N N N N N 112.144 72.154 99.784  2.866  -2.574 0.997  N2  A1IVX 13 
A1IVX C3  C12 C 0 1 N N N N N N 117.897 69.928 102.785 -3.245 0.347  1.759  C3  A1IVX 14 
A1IVX N3  N3  N 0 1 N N N N N N 113.412 70.097 97.943  3.005  0.358  0.544  N3  A1IVX 15 
A1IVX C1  C13 C 0 1 N N N N N N 118.281 71.999 104.166 -5.452 1.047  2.697  C1  A1IVX 16 
A1IVX C15 C14 C 0 1 N N N N N N 116.920 67.549 97.674  -0.567 3.528  -0.998 C15 A1IVX 17 
A1IVX C16 C15 C 0 1 N N N N N N 115.767 66.677 98.137  -1.897 2.990  -0.467 C16 A1IVX 18 
A1IVX C17 C16 C 0 1 N N N N N N 117.619 69.850 96.821  1.581  2.904  -2.111 C17 A1IVX 19 
A1IVX C18 C17 C 0 1 N N N N N N 118.939 69.799 97.568  2.380  1.747  -2.715 C18 A1IVX 20 
A1IVX C2  C18 C 0 1 N N N N N N 118.772 70.616 103.803 -4.650 0.842  1.411  C2  A1IVX 21 
A1IVX O1  O1  O 0 1 N N N N N N 118.798 70.968 100.824 -2.963 0.380  -0.584 O1  A1IVX 22 
A1IVX O2  O2  O 0 1 N N N N N N 117.558 73.859 100.889 -1.175 -4.140 -1.158 O2  A1IVX 23 
A1IVX O3  O3  O 0 1 N N N N N N 115.667 74.927 101.353 -2.485 -2.389 -1.549 O3  A1IVX 24 
A1IVX O4  O4  O 0 1 N N N N N N 112.500 68.527 99.242  3.200  -0.233 2.673  O4  A1IVX 25 
A1IVX O5  O5  O 0 1 N N N N N N 116.173 69.566 98.748  0.649  1.545  -0.344 O5  A1IVX 26 
A1IVX H1  H1  H 0 1 N N N N N N 115.647 69.029 96.806  -0.245 1.765  -2.193 H1  A1IVX 27 
A1IVX H2  H2  H 0 1 N N N N N N 117.307 71.985 99.415  -1.038 -0.268 -1.536 H2  A1IVX 28 
A1IVX H3  H3  H 0 1 N N N N N N 113.890 74.165 100.125 1.041  -3.700 -0.591 H3  A1IVX 29 
A1IVX H4  H4  H 0 1 N N N N N N 113.319 72.604 98.077  2.866  -1.777 -0.945 H4  A1IVX 30 
A1IVX H5  H5  H 0 1 N N N N N N 113.909 70.306 99.956  1.273  -0.528 1.332  H5  A1IVX 31 
A1IVX H6  H6  H 0 1 N N N N N N 111.495 67.511 97.175  5.236  1.154  2.927  H6  A1IVX 32 
A1IVX H7  H7  H 0 1 N N N N N N 111.422 69.135 96.410  5.642  0.897  1.213  H7  A1IVX 33 
A1IVX H8  H8  H 0 1 N N N N N N 112.883 68.109 96.204  4.636  2.286  1.691  H8  A1IVX 34 
A1IVX H9  H9  H 0 1 N N N N N N 115.771 71.354 97.800  1.349  0.104  -1.655 H9  A1IVX 35 
A1IVX H10 H10 H 0 1 N N N N N N 115.777 70.687 101.623 -0.750 -0.409 1.416  H10 A1IVX 36 
A1IVX H11 H11 H 0 1 N N N N N N 111.748 73.070 99.847  3.144  -3.500 0.707  H11 A1IVX 37 
A1IVX H12 H12 H 0 1 N N N N N N 111.533 71.562 99.259  3.658  -2.049 1.337  H12 A1IVX 38 
A1IVX H14 H14 H 0 1 N N N N N N 116.885 69.829 103.205 -3.316 -0.598 2.297  H14 A1IVX 39 
A1IVX H15 H15 H 0 1 N N N N N N 118.311 68.928 102.588 -2.744 1.085  2.386  H15 A1IVX 40 
A1IVX H16 H16 H 0 1 N N N N N N 113.502 70.444 97.009  3.351  0.866  -0.206 H16 A1IVX 41 
A1IVX H17 H17 H 0 1 N N N N N N 118.958 72.446 104.909 -6.453 1.400  2.449  H17 A1IVX 42 
A1IVX H18 H18 H 0 1 N N N N N N 118.259 72.629 103.264 -5.523 0.102  3.235  H18 A1IVX 43 
A1IVX H19 H19 H 0 1 N N N N N N 117.268 71.929 104.589 -4.952 1.785  3.324  H19 A1IVX 44 
A1IVX H20 H20 H 0 1 N N N N N N 117.300 67.149 96.722  -0.052 4.072  -0.207 H20 A1IVX 45 
A1IVX H21 H21 H 0 1 N N N N N N 117.715 67.508 98.433  -0.756 4.199  -1.837 H21 A1IVX 46 
A1IVX H22 H22 H 0 1 N N N N N N 116.118 65.643 98.268  -2.411 2.446  -1.258 H22 A1IVX 47 
A1IVX H23 H23 H 0 1 N N N N N N 115.381 67.057 99.094  -1.708 2.320  0.372  H23 A1IVX 48 
A1IVX H24 H24 H 0 1 N N N N N N 114.966 66.699 97.384  -2.518 3.822  -0.134 H24 A1IVX 49 
A1IVX H25 H25 H 0 1 N N N N N N 117.784 69.486 95.796  1.318  3.612  -2.896 H25 A1IVX 50 
A1IVX H26 H26 H 0 1 N N N N N N 117.277 70.895 96.788  2.185  3.407  -1.356 H26 A1IVX 51 
A1IVX H27 H27 H 0 1 N N N N N N 119.678 70.429 97.051  2.662  1.050  -1.926 H27 A1IVX 52 
A1IVX H28 H28 H 0 1 N N N N N N 118.794 70.170 98.593  1.768  1.230  -3.454 H28 A1IVX 53 
A1IVX H29 H29 H 0 1 N N N N N N 119.301 68.761 97.601  3.278  2.136  -3.194 H29 A1IVX 54 
A1IVX H30 H30 H 0 1 N N N N N N 118.797 70.002 104.716 -4.579 1.787  0.872  H30 A1IVX 55 
A1IVX H31 H31 H 0 1 N N N N N N 119.788 70.702 103.391 -5.150 0.104  0.784  H31 A1IVX 56 
A1IVX H32 H32 H 0 1 N N N N N N 116.269 75.531 101.772 -3.189 -3.000 -1.804 H32 A1IVX 57 
# 
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 
A1IVX C17 C14 SING N N 1  
A1IVX C17 C18 SING N N 2  
A1IVX C12 C11 SING N N 3  
A1IVX C14 C15 SING N N 4  
A1IVX C14 O5  SING N N 5  
A1IVX C15 C16 SING N N 6  
A1IVX N3  C11 SING N N 7  
A1IVX N3  C10 SING N N 8  
A1IVX C11 O4  DOUB N N 9  
A1IVX O5  C13 SING N N 10 
A1IVX C13 C10 SING N N 11 
A1IVX C13 C5  SING N N 12 
A1IVX C10 C9  SING N N 13 
A1IVX C9  N2  SING N N 14 
A1IVX C9  C8  SING N N 15 
A1IVX C5  C6  SING N N 16 
A1IVX C5  N1  SING N N 17 
A1IVX C8  C6  DOUB N N 18 
A1IVX C6  C7  SING N N 19 
A1IVX O1  C4  DOUB N N 20 
A1IVX C7  O2  DOUB N N 21 
A1IVX C7  O3  SING N N 22 
A1IVX N1  C4  SING N N 23 
A1IVX C4  C3  SING N N 24 
A1IVX C3  C2  SING N N 25 
A1IVX C2  C1  SING N N 26 
A1IVX C14 H1  SING N N 27 
A1IVX C5  H2  SING N N 28 
A1IVX C8  H3  SING N N 29 
A1IVX C9  H4  SING N N 30 
A1IVX C10 H5  SING N N 31 
A1IVX C12 H6  SING N N 32 
A1IVX C12 H7  SING N N 33 
A1IVX C12 H8  SING N N 34 
A1IVX C13 H9  SING N N 35 
A1IVX N1  H10 SING N N 36 
A1IVX N2  H11 SING N N 37 
A1IVX N2  H12 SING N N 38 
A1IVX C3  H14 SING N N 39 
A1IVX C3  H15 SING N N 40 
A1IVX N3  H16 SING N N 41 
A1IVX C1  H17 SING N N 42 
A1IVX C1  H18 SING N N 43 
A1IVX C1  H19 SING N N 44 
A1IVX C15 H20 SING N N 45 
A1IVX C15 H21 SING N N 46 
A1IVX C16 H22 SING N N 47 
A1IVX C16 H23 SING N N 48 
A1IVX C16 H24 SING N N 49 
A1IVX C17 H25 SING N N 50 
A1IVX C17 H26 SING N N 51 
A1IVX C18 H27 SING N N 52 
A1IVX C18 H28 SING N N 53 
A1IVX C18 H29 SING N N 54 
A1IVX C2  H30 SING N N 55 
A1IVX C2  H31 SING N N 56 
A1IVX O3  H32 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 
A1IVX InChI            InChI                1.06  "InChI=1S/C18H31N3O5/c1-5-8-14(23)21-15-12(18(24)25)9-13(19)16(20-10(4)22)17(15)26-11(6-2)7-3/h9,11,13,15-17H,5-8,19H2,1-4H3,(H,20,22)(H,21,23)(H,24,25)/t13-,15+,16+,17+/m0/s1" 
A1IVX InChIKey         InChI                1.06  ZAHHUKWVCWBVLE-RKTXRCNFSA-N                                                                                                                                                      
A1IVX SMILES_CANONICAL CACTVS               3.385 "CCCC(=O)N[C@H]1[C@@H](OC(CC)CC)[C@H](NC(C)=O)[C@@H](N)C=C1C(O)=O"                                                                                                               
A1IVX SMILES           CACTVS               3.385 "CCCC(=O)N[CH]1[CH](OC(CC)CC)[CH](NC(C)=O)[CH](N)C=C1C(O)=O"                                                                                                                     
A1IVX SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCCC(=O)N[C@H]1[C@H]([C@@H]([C@H](C=C1C(=O)O)N)NC(=O)C)OC(CC)CC"                                                                                                                
A1IVX SMILES           "OpenEye OEToolkits" 2.0.7 "CCCC(=O)NC1C(C(C(C=C1C(=O)O)N)NC(=O)C)OC(CC)CC"                                                                                                                                 
# 
_pdbx_chem_comp_identifier.comp_id           A1IVX 
_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        "(3~{S},4~{R},5~{R},6~{R})-4-acetamido-3-azanyl-6-(butanoylamino)-5-pentan-3-yloxy-cyclohexene-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 
A1IVX "Create component" 2024-12-05 PDBE 
A1IVX "Initial release"  2025-12-17 RCSB 
# 
