data_A1IVV
# 
_chem_comp.id                                    A1IVV 
_chem_comp.name                                  "(3~{S},4~{R},5~{R},6~{R})-4,6-diacetamido-3-azanyl-5-pentan-3-yloxy-cyclohexene-1-carboxylic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H27 N3 O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "(3~{S},4~{R},5~{R},6~{R})-4,6-diacetamido-3-azanyl-5-pentan-3-yloxy-cyclohexene-1-carboxylic acid" 
_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                        341.403 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IVV 
_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        9HLG 
_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 
A1IVV C4  C1  C 0 1 N N N N N N 111.562 62.380 96.096  -0.092 -3.819 0.128  C4  A1IVV 1  
A1IVV C14 C2  C 0 1 N N R N N N 109.520 66.225 97.200  1.312  0.803  -0.112 C14 A1IVV 2  
A1IVV C5  C3  C 0 1 N N N N N N 110.153 61.897 96.388  -1.354 -3.522 -0.683 C5  A1IVV 3  
A1IVV C6  C4  C 0 1 N N R N N N 111.017 65.930 97.153  0.400  -0.216 0.581  C6  A1IVV 4  
A1IVV C11 C5  C 0 1 N N N N N N 112.297 68.884 99.126  -2.648 2.100  0.799  C11 A1IVV 5  
A1IVV C7  C6  C 0 1 N N R N N N 111.760 66.591 98.323  -1.055 0.172  0.312  C7  A1IVV 6  
A1IVV C8  C7  C 0 1 N N N N N N 112.389 65.224 100.274 -2.487 -0.756 -1.428 C8  A1IVV 7  
A1IVV C9  C8  C 0 1 N N N N N N 111.940 64.695 101.603 -2.757 -1.106 -2.868 C9  A1IVV 8  
A1IVV C10 C9  C 0 1 N N N N N N 111.393 68.056 98.457  -1.269 1.625  0.622  C10 A1IVV 9  
A1IVV C12 C10 C 0 1 N N N N N N 110.269 68.565 97.961  -0.291 2.499  0.743  C12 A1IVV 10 
A1IVV C13 C11 C 0 1 N N S N N N 109.272 67.751 97.178  1.162  2.151  0.596  C13 A1IVV 11 
A1IVV N1  N1  N 0 1 N N N N N N 111.484 65.942 99.593  -1.372 -0.076 -1.097 N1  A1IVV 12 
A1IVV N2  N2  N 0 1 N N N N N N 107.888 68.110 97.621  1.834  3.193  -0.191 N2  A1IVV 13 
A1IVV C3  C12 C 0 1 N N N N N N 111.658 63.894 95.952  0.293  -2.583 0.944  C3  A1IVV 14 
A1IVV N3  N3  N 0 1 N N N N N N 108.837 65.629 96.069  2.704  0.353  -0.032 N3  A1IVV 15 
A1IVV C1  C13 C 0 1 N N N N N N 114.183 63.900 96.300  1.767  -1.733 2.773  C1  A1IVV 16 
A1IVV C15 C14 C 0 1 N N N N N N 107.720 64.916 96.146  3.564  0.643  -1.029 C15 A1IVV 17 
A1IVV C16 C15 C 0 1 N N N N N N 107.215 64.341 94.856  4.996  0.180  -0.947 C16 A1IVV 18 
A1IVV C2  C16 C 0 1 N N N N N N 113.014 64.395 95.467  1.480  -2.918 1.849  C2  A1IVV 19 
A1IVV O1  O1  O 0 1 N N N N N N 111.295 64.532 97.198  0.654  -1.521 0.058  O1  A1IVV 20 
A1IVV O2  O2  O 0 1 N N N N N N 113.508 64.998 99.836  -3.273 -1.087 -0.566 O2  A1IVV 21 
A1IVV O3  O3  O 0 1 N N N N N N 113.490 68.513 99.136  -2.868 3.286  0.949  O3  A1IVV 22 
A1IVV O4  O4  O 0 1 N N N N N N 111.885 69.951 99.636  -3.669 1.220  0.795  O4  A1IVV 23 
A1IVV O5  O5  O 0 1 N N N N N N 107.121 64.753 97.200  3.186  1.276  -1.992 O5  A1IVV 24 
A1IVV H1  H1  H 0 1 N N N N N N 111.903 61.917 95.158  -0.281 -4.655 0.802  H1  A1IVV 25 
A1IVV H2  H2  H 0 1 N N N N N N 112.218 62.065 96.921  0.723  -4.076 -0.549 H2  A1IVV 26 
A1IVV H3  H3  H 0 1 N N N N N N 109.110 65.819 98.137  1.019  0.905  -1.158 H3  A1IVV 27 
A1IVV H4  H4  H 0 1 N N N N N N 110.152 60.801 96.480  -1.628 -4.403 -1.264 H4  A1IVV 28 
A1IVV H5  H5  H 0 1 N N N N N N 109.800 62.344 97.329  -2.169 -3.266 -0.007 H5  A1IVV 29 
A1IVV H6  H6  H 0 1 N N N N N N 109.485 62.196 95.567  -1.165 -2.687 -1.357 H6  A1IVV 30 
A1IVV H7  H7  H 0 1 N N N N N N 111.417 66.350 96.218  0.592  -0.208 1.654  H7  A1IVV 31 
A1IVV H8  H8  H 0 1 N N N N N N 112.839 66.527 98.117  -1.712 -0.431 0.939  H8  A1IVV 32 
A1IVV H9  H9  H 0 1 N N N N N N 112.754 64.114 102.061 -1.946 -0.729 -3.492 H9  A1IVV 33 
A1IVV H10 H10 H 0 1 N N N N N N 111.675 65.535 102.261 -2.823 -2.188 -2.974 H10 A1IVV 34 
A1IVV H11 H11 H 0 1 N N N N N N 111.062 64.048 101.462 -3.697 -0.652 -3.182 H11 A1IVV 35 
A1IVV H12 H12 H 0 1 N N N N N N 110.061 69.612 98.127  -0.550 3.524  0.960  H12 A1IVV 36 
A1IVV H13 H13 H 0 1 N N N N N N 109.362 68.064 96.127  1.619  2.093  1.584  H13 A1IVV 37 
A1IVV H14 H14 H 0 1 N N N N N N 110.567 66.036 99.981  -0.778 0.249  -1.791 H14 A1IVV 38 
A1IVV H15 H15 H 0 1 N N N N N N 107.775 69.103 97.590  1.750  4.094  0.255  H15 A1IVV 39 
A1IVV H16 H16 H 0 1 N N N N N N 107.221 67.680 97.013  2.803  2.957  -0.350 H16 A1IVV 40 
A1IVV H18 H18 H 0 1 N N N N N N 110.918 64.190 95.194  -0.554 -2.273 1.556  H18 A1IVV 41 
A1IVV H19 H19 H 0 1 N N N N N N 109.237 65.765 95.163  3.006  -0.153 0.738  H19 A1IVV 42 
A1IVV H20 H20 H 0 1 N N N N N N 115.122 64.301 95.891  0.864  -1.480 3.330  H20 A1IVV 43 
A1IVV H21 H21 H 0 1 N N N N N N 114.062 64.239 97.339  2.561  -2.001 3.471  H21 A1IVV 44 
A1IVV H22 H22 H 0 1 N N N N N N 114.212 62.801 96.274  2.080  -0.875 2.178  H22 A1IVV 45 
A1IVV H23 H23 H 0 1 N N N N N N 106.279 63.793 95.040  5.147  -0.369 -0.017 H23 A1IVV 46 
A1IVV H24 H24 H 0 1 N N N N N N 107.028 65.155 94.140  5.216  -0.471 -1.793 H24 A1IVV 47 
A1IVV H25 H25 H 0 1 N N N N N N 107.967 63.654 94.442  5.659  1.044  -0.970 H25 A1IVV 48 
A1IVV H26 H26 H 0 1 N N N N N N 113.159 64.056 94.430  1.244  -3.797 2.447  H26 A1IVV 49 
A1IVV H27 H27 H 0 1 N N N N N N 113.008 65.495 95.496  2.358  -3.121 1.235  H27 A1IVV 50 
A1IVV H28 H28 H 0 1 N N N N N N 112.615 70.420 100.023 -4.559 1.580  0.915  H28 A1IVV 51 
# 
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 
A1IVV C16 C15 SING N N 1  
A1IVV C2  C3  SING N N 2  
A1IVV C2  C1  SING N N 3  
A1IVV C3  C4  SING N N 4  
A1IVV C3  O1  SING N N 5  
A1IVV N3  C15 SING N N 6  
A1IVV N3  C14 SING N N 7  
A1IVV C4  C5  SING N N 8  
A1IVV C15 O5  DOUB N N 9  
A1IVV C6  O1  SING N N 10 
A1IVV C6  C14 SING N N 11 
A1IVV C6  C7  SING N N 12 
A1IVV C13 C14 SING N N 13 
A1IVV C13 N2  SING N N 14 
A1IVV C13 C12 SING N N 15 
A1IVV C12 C10 DOUB N N 16 
A1IVV C7  C10 SING N N 17 
A1IVV C7  N1  SING N N 18 
A1IVV C10 C11 SING N N 19 
A1IVV C11 O3  DOUB N N 20 
A1IVV C11 O4  SING N N 21 
A1IVV N1  C8  SING N N 22 
A1IVV O2  C8  DOUB N N 23 
A1IVV C8  C9  SING N N 24 
A1IVV C4  H1  SING N N 25 
A1IVV C4  H2  SING N N 26 
A1IVV C14 H3  SING N N 27 
A1IVV C5  H4  SING N N 28 
A1IVV C5  H5  SING N N 29 
A1IVV C5  H6  SING N N 30 
A1IVV C6  H7  SING N N 31 
A1IVV C7  H8  SING N N 32 
A1IVV C9  H9  SING N N 33 
A1IVV C9  H10 SING N N 34 
A1IVV C9  H11 SING N N 35 
A1IVV C12 H12 SING N N 36 
A1IVV C13 H13 SING N N 37 
A1IVV N1  H14 SING N N 38 
A1IVV N2  H15 SING N N 39 
A1IVV N2  H16 SING N N 40 
A1IVV C3  H18 SING N N 41 
A1IVV N3  H19 SING N N 42 
A1IVV C1  H20 SING N N 43 
A1IVV C1  H21 SING N N 44 
A1IVV C1  H22 SING N N 45 
A1IVV C16 H23 SING N N 46 
A1IVV C16 H24 SING N N 47 
A1IVV C16 H25 SING N N 48 
A1IVV C2  H26 SING N N 49 
A1IVV C2  H27 SING N N 50 
A1IVV O4  H28 SING N N 51 
# 
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 
A1IVV InChI            InChI                1.06  "InChI=1S/C16H27N3O5/c1-5-10(6-2)24-15-13(18-8(3)20)11(16(22)23)7-12(17)14(15)19-9(4)21/h7,10,12-15H,5-6,17H2,1-4H3,(H,18,20)(H,19,21)(H,22,23)/t12-,13+,14+,15+/m0/s1" 
A1IVV InChIKey         InChI                1.06  DQMSSUUCAPUMMT-GBJTYRQASA-N                                                                                                                                             
A1IVV SMILES_CANONICAL CACTVS               3.385 "CCC(CC)O[C@H]1[C@H](NC(C)=O)[C@@H](N)C=C([C@H]1NC(C)=O)C(O)=O"                                                                                                         
A1IVV SMILES           CACTVS               3.385 "CCC(CC)O[CH]1[CH](NC(C)=O)[CH](N)C=C([CH]1NC(C)=O)C(O)=O"                                                                                                              
A1IVV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCC(CC)O[C@H]1[C@@H]([C@H](C=C([C@H]1NC(=O)C)C(=O)O)N)NC(=O)C"                                                                                                         
A1IVV SMILES           "OpenEye OEToolkits" 2.0.7 "CCC(CC)OC1C(C(C=C(C1NC(=O)C)C(=O)O)N)NC(=O)C"                                                                                                                          
# 
_pdbx_chem_comp_identifier.comp_id           A1IVV 
_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})-4,6-diacetamido-3-azanyl-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 
A1IVV "Create component" 2024-12-05 PDBE 
A1IVV "Modify name"      2024-12-05 PDBE 
A1IVV "Initial release"  2025-12-17 RCSB 
# 
