data_A1IVW
# 
_chem_comp.id                                    A1IVW 
_chem_comp.name                                  "(3~{S},4~{R},5~{R},6~{R})-4-acetamido-3-azanyl-5-pentan-3-yloxy-6-(pent-4-ynoylamino)cyclohexene-1-carboxylic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H29 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                        379.451 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IVW 
_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        9HLH 
_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 
A1IVW C4  C1  C 0 1 N N N N N N 68.728 116.692 78.839 3.228  0.414  -1.268 C4  A1IVW 1  
A1IVW C14 C2  C 0 1 N N R N N N 69.142 114.167 81.766 -1.143 0.129  0.667  C14 A1IVW 2  
A1IVW C5  C3  C 0 1 N N N N N N 68.753 115.233 78.418 2.350  -0.074 -0.146 C5  A1IVW 3  
A1IVW C6  C4  C 0 1 N N R N N N 69.902 114.743 80.567 0.163  -0.662 0.754  C6  A1IVW 4  
A1IVW C11 C5  C 0 1 N N R N N N 69.229 112.644 81.721 -1.946 -0.388 -0.534 C11 A1IVW 5  
A1IVW C7  C6  C 0 1 N N N N N N 71.324 114.221 80.540 -0.118 -2.134 0.684  C7  A1IVW 6  
A1IVW C8  C7  C 0 1 N N N N N N 72.290 115.006 79.913 0.931  -3.062 1.130  C8  A1IVW 7  
A1IVW C9  C8  C 0 1 N N N N N N 71.673 113.062 81.091 -1.251 -2.643 0.246  C9  A1IVW 8  
A1IVW C10 C9  C 0 1 N N S N N N 70.697 112.168 81.808 -2.408 -1.814 -0.230 C10 A1IVW 9  
A1IVW C12 C10 C 0 1 N N N N N N 67.500 111.102 82.521 -3.560 0.692  -2.004 C12 A1IVW 10 
A1IVW C13 C11 C 0 1 N N N N N N 66.789 110.571 83.731 -4.760 1.576  -2.230 C13 A1IVW 11 
A1IVW N1  N1  N 0 1 N N N N N N 69.295 114.379 79.298 1.036  -0.283 -0.360 N1  A1IVW 12 
A1IVW N2  N2  N 0 1 N N N N N N 70.818 110.788 81.241 -2.968 -2.414 -1.449 N2  A1IVW 13 
A1IVW C3  C12 C 0 1 N N N N N N 69.568 117.574 77.919 4.665  0.568  -0.763 C3  A1IVW 14 
A1IVW N3  N3  N 0 1 N N N N N N 68.445 112.002 82.754 -3.112 0.471  -0.753 N3  A1IVW 15 
A1IVW C1  C13 C 0 1 N N N N N N 69.032 120.117 78.381 6.206  1.426  -2.735 C1  A1IVW 16 
A1IVW C15 C14 C 0 1 N N N N N N 67.200 115.087 82.952 -0.611 2.218  1.715  C15 A1IVW 17 
A1IVW C16 C15 C 0 1 N N N N N N 65.698 115.200 82.740 0.379  3.357  1.462  C16 A1IVW 18 
A1IVW C17 C16 C 0 1 N N N N N N 65.035 113.868 82.437 1.733  2.775  1.053  C17 A1IVW 19 
A1IVW C18 C17 C 0 1 N N N N N N 67.869 116.391 83.364 -1.927 2.793  2.243  C18 A1IVW 20 
A1IVW C19 C18 C 0 1 N N N N N N 67.578 117.543 82.418 -2.856 1.649  2.652  C19 A1IVW 21 
A1IVW C2  C19 C 0 1 N N N N N N 69.300 118.989 78.183 5.522  1.045  -1.860 C2  A1IVW 22 
A1IVW O1  O1  O 0 1 N N N N N N 68.311 114.873 77.331 2.826  -0.280 0.951  O1  A1IVW 23 
A1IVW O2  O2  O 0 1 N N N N N N 71.996 116.203 79.687 2.060  -2.584 1.690  O2  A1IVW 24 
A1IVW O3  O3  O 0 1 N N N N N N 73.394 114.483 79.634 0.780  -4.260 0.993  O3  A1IVW 25 
A1IVW O4  O4  O 0 1 N N N N N N 67.231 110.713 81.392 -2.998 0.180  -2.949 O4  A1IVW 26 
A1IVW O5  O5  O 0 1 N N N N N N 67.788 114.611 81.721 -0.853 1.518  0.493  O5  A1IVW 27 
A1IVW H1  H1  H 0 1 N N N N N N 69.122 116.772 79.863 3.206  -0.305 -2.087 H1  A1IVW 28 
A1IVW H2  H2  H 0 1 N N N N N N 67.688 117.049 78.818 2.863  1.379  -1.622 H2  A1IVW 29 
A1IVW H3  H3  H 0 1 N N N N N N 69.624 114.520 82.690 -1.719 -0.013 1.581  H3  A1IVW 30 
A1IVW H4  H4  H 0 1 N N N N N N 69.929 115.838 80.663 0.661  -0.434 1.697  H4  A1IVW 31 
A1IVW H5  H5  H 0 1 N N N N N N 68.842 112.322 80.743 -1.316 -0.389 -1.423 H5  A1IVW 32 
A1IVW H6  H6  H 0 1 N N N N N N 72.704 112.748 81.021 -1.353 -3.718 0.228  H6  A1IVW 33 
A1IVW H7  H7  H 0 1 N N N N N N 70.977 112.133 82.871 -3.176 -1.789 0.543  H7  A1IVW 34 
A1IVW H8  H8  H 0 1 N N N N N N 66.042 109.826 83.420 -5.127 1.943  -1.271 H8  A1IVW 35 
A1IVW H9  H9  H 0 1 N N N N N N 67.518 110.100 84.407 -4.476 2.421  -2.857 H9  A1IVW 36 
A1IVW H10 H10 H 0 1 N N N N N N 66.286 111.398 84.253 -5.545 1.004  -2.725 H10 A1IVW 37 
A1IVW H11 H11 H 0 1 N N N N N N 69.280 113.408 79.061 0.668  -0.182 -1.252 H11 A1IVW 38 
A1IVW H12 H12 H 0 1 N N N N N N 70.176 110.179 81.706 -3.281 -3.358 -1.276 H12 A1IVW 39 
A1IVW H13 H13 H 0 1 N N N N N N 70.608 110.810 80.263 -3.715 -1.848 -1.821 H13 A1IVW 40 
A1IVW H15 H15 H 0 1 N N N N N N 69.318 117.347 76.872 4.687  1.287  0.055  H15 A1IVW 41 
A1IVW H16 H16 H 0 1 N N N N N N 70.634 117.368 78.094 5.030  -0.396 -0.410 H16 A1IVW 42 
A1IVW H17 H17 H 0 1 N N N N N N 68.628 112.253 83.704 -3.562 0.881  0.003  H17 A1IVW 43 
A1IVW H18 H18 H 0 1 N N N N N N 68.790 121.134 78.559 6.818  1.766  -3.517 H18 A1IVW 44 
A1IVW H19 H19 H 0 1 N N N N N N 67.378 114.346 83.746 -0.193 1.531  2.451  H19 A1IVW 45 
A1IVW H20 H20 H 0 1 N N N N N N 65.514 115.882 81.897 0.002  3.995  0.662  H20 A1IVW 46 
A1IVW H21 H21 H 0 1 N N N N N N 65.246 115.616 83.653 0.496  3.946  2.372  H21 A1IVW 47 
A1IVW H22 H22 H 0 1 N N N N N N 63.955 114.019 82.295 2.110  2.137  1.852  H22 A1IVW 48 
A1IVW H23 H23 H 0 1 N N N N N N 65.469 113.443 81.520 1.616  2.186  0.143  H23 A1IVW 49 
A1IVW H24 H24 H 0 1 N N N N N N 65.201 113.177 83.276 2.438  3.586  0.873  H24 A1IVW 50 
A1IVW H25 H25 H 0 1 N N N N N N 68.957 116.231 83.394 -1.726 3.425  3.108  H25 A1IVW 51 
A1IVW H26 H26 H 0 1 N N N N N N 67.511 116.665 84.367 -2.403 3.387  1.462  H26 A1IVW 52 
A1IVW H27 H27 H 0 1 N N N N N N 68.090 118.449 82.774 -3.766 2.059  3.090  H27 A1IVW 53 
A1IVW H28 H28 H 0 1 N N N N N N 67.939 117.290 81.410 -3.111 1.056  1.773  H28 A1IVW 54 
A1IVW H29 H29 H 0 1 N N N N N N 66.494 117.724 82.384 -2.353 1.017  3.384  H29 A1IVW 55 
A1IVW H30 H30 H 0 1 N N N N N N 72.734 116.639 79.277 2.721  -3.233 1.967  H30 A1IVW 56 
# 
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 
A1IVW O1  C5  DOUB N N 1  
A1IVW C3  C2  SING N N 2  
A1IVW C3  C4  SING N N 3  
A1IVW C2  C1  TRIP N N 4  
A1IVW C5  C4  SING N N 5  
A1IVW C5  N1  SING N N 6  
A1IVW N1  C6  SING N N 7  
A1IVW O3  C8  DOUB N N 8  
A1IVW O2  C8  SING N N 9  
A1IVW C8  C7  SING N N 10 
A1IVW C7  C6  SING N N 11 
A1IVW C7  C9  DOUB N N 12 
A1IVW C6  C14 SING N N 13 
A1IVW C9  C10 SING N N 14 
A1IVW N2  C10 SING N N 15 
A1IVW O4  C12 DOUB N N 16 
A1IVW O5  C14 SING N N 17 
A1IVW O5  C15 SING N N 18 
A1IVW C11 C14 SING N N 19 
A1IVW C11 C10 SING N N 20 
A1IVW C11 N3  SING N N 21 
A1IVW C19 C18 SING N N 22 
A1IVW C17 C16 SING N N 23 
A1IVW C12 N3  SING N N 24 
A1IVW C12 C13 SING N N 25 
A1IVW C16 C15 SING N N 26 
A1IVW C15 C18 SING N N 27 
A1IVW C4  H1  SING N N 28 
A1IVW C4  H2  SING N N 29 
A1IVW C14 H3  SING N N 30 
A1IVW C6  H4  SING N N 31 
A1IVW C11 H5  SING N N 32 
A1IVW C9  H6  SING N N 33 
A1IVW C10 H7  SING N N 34 
A1IVW C13 H8  SING N N 35 
A1IVW C13 H9  SING N N 36 
A1IVW C13 H10 SING N N 37 
A1IVW N1  H11 SING N N 38 
A1IVW N2  H12 SING N N 39 
A1IVW N2  H13 SING N N 40 
A1IVW C3  H15 SING N N 41 
A1IVW C3  H16 SING N N 42 
A1IVW N3  H17 SING N N 43 
A1IVW C1  H18 SING N N 44 
A1IVW C15 H19 SING N N 45 
A1IVW C16 H20 SING N N 46 
A1IVW C16 H21 SING N N 47 
A1IVW C17 H22 SING N N 48 
A1IVW C17 H23 SING N N 49 
A1IVW C17 H24 SING N N 50 
A1IVW C18 H25 SING N N 51 
A1IVW C18 H26 SING N N 52 
A1IVW C19 H27 SING N N 53 
A1IVW C19 H28 SING N N 54 
A1IVW C19 H29 SING N N 55 
A1IVW O2  H30 SING N N 56 
# 
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 
A1IVW InChI            InChI                1.06  "InChI=1S/C19H29N3O5/c1-5-8-9-15(24)22-16-13(19(25)26)10-14(20)17(21-11(4)23)18(16)27-12(6-2)7-3/h1,10,12,14,16-18H,6-9,20H2,2-4H3,(H,21,23)(H,22,24)(H,25,26)/t14-,16+,17+,18+/m0/s1" 
A1IVW InChIKey         InChI                1.06  UQWNKPYYRBJNEV-DZOHQFGASA-N                                                                                                                                                            
A1IVW SMILES_CANONICAL CACTVS               3.385 "CCC(CC)O[C@H]1[C@H](NC(C)=O)[C@@H](N)C=C([C@H]1NC(=O)CCC#C)C(O)=O"                                                                                                                    
A1IVW SMILES           CACTVS               3.385 "CCC(CC)O[CH]1[CH](NC(C)=O)[CH](N)C=C([CH]1NC(=O)CCC#C)C(O)=O"                                                                                                                         
A1IVW SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCC(CC)O[C@H]1[C@@H]([C@H](C=C([C@H]1NC(=O)CCC#C)C(=O)O)N)NC(=O)C"                                                                                                                    
A1IVW SMILES           "OpenEye OEToolkits" 2.0.7 "CCC(CC)OC1C(C(C=C(C1NC(=O)CCC#C)C(=O)O)N)NC(=O)C"                                                                                                                                     
# 
_pdbx_chem_comp_identifier.comp_id           A1IVW 
_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-5-pentan-3-yloxy-6-(pent-4-ynoylamino)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 
A1IVW "Create component" 2024-12-05 PDBE 
A1IVW "Initial release"  2025-12-17 RCSB 
# 
