data_A1IM9
# 
_chem_comp.id                                    A1IM9 
_chem_comp.name                                  "(2Z,4E)-N-[(S)-[(1R,2E,5S,8E,10Z,17S)-3,11-dimethyl-7,13-bis(oxidanylidene)-6,21-dioxa-19-thiabicyclo[15.3.1]henicosa-2,8,10-trien-5-yl]-oxidanyl-methyl]hexa-2,4-dienamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C27 H37 N O6 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-09-02 
_chem_comp.pdbx_modified_date                    2025-09-05 
_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                        503.651 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IM9 
_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        9GMY 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_chem_comp.pdbx_pcm                              Y 
# 
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 
A1IM9 C1  C1  C 0 1 N N N N N N -7.908 62.916 35.081 -9.338  -1.094 1.684  C1  A1IM9 1  
A1IM9 C4  C2  C 0 1 N N N N N N -6.042 64.100 31.918 -6.963  1.802  0.950  C4  A1IM9 2  
A1IM9 C5  C3  C 0 1 N N N N N N -5.183 63.749 30.948 -5.727  1.970  0.430  C5  A1IM9 3  
A1IM9 C14 C4  C 0 1 N N N N N N 2.600  65.397 27.236 2.496   4.489  -0.404 C14 A1IM9 4  
A1IM9 C24 C5  C 0 1 N N N N N N -3.357 63.167 23.054 1.658   -5.001 0.314  C24 A1IM9 5  
A1IM9 C6  C6  C 0 1 N N N N N N -4.495 62.480 30.845 -5.034  0.840  -0.190 C6  A1IM9 6  
A1IM9 C9  C7  C 0 1 N N N N N N -0.615 62.343 28.984 -0.958  1.181  -1.367 C9  A1IM9 7  
A1IM9 C10 C8  C 0 1 N N N N N N 0.556  62.569 28.051 0.213   1.578  -0.498 C10 A1IM9 8  
A1IM9 C13 C9  C 0 1 N N R N N N 1.876  64.186 26.606 2.124   3.052  -0.019 C13 A1IM9 9  
A1IM9 C3  C10 C 0 1 N N N N N N -6.345 63.366 33.107 -7.512  0.455  1.112  C3  A1IM9 10 
A1IM9 C2  C11 C 0 1 N N N N N N -7.356 63.691 33.917 -8.773  0.293  1.517  C2  A1IM9 11 
A1IM9 O1  O1  O 0 1 N N N N N N -4.571 61.563 31.679 -5.619  -0.215 -0.355 O1  A1IM9 12 
A1IM9 N1  N1  N 0 1 N N N N N N -3.663 62.248 29.770 -3.750  0.967  -0.577 N1  A1IM9 13 
A1IM9 C7  C12 C 0 1 N N S N N N -2.835 61.080 29.513 -3.056  -0.164 -1.197 C7  A1IM9 14 
A1IM9 O2  O2  O 0 1 N N N N N N -3.644 60.102 28.916 -3.200  -0.090 -2.617 O2  A1IM9 15 
A1IM9 C8  C13 C 0 1 N N S N N N -1.691 61.354 28.540 -1.571  -0.115 -0.832 C8  A1IM9 16 
A1IM9 C11 C14 C 0 1 N N N N N N 1.528  61.443 27.916 0.524   0.776  0.738  C11 A1IM9 17 
A1IM9 C12 C15 C 0 1 N N N N N N 0.699  63.732 27.427 0.938   2.613  -0.835 C12 A1IM9 18 
A1IM9 S1  S1  S 0 1 N N N N N N 4.130  65.707 26.330 3.943   5.014  0.557  S1  A1IM9 19 
A1IM9 C15 C16 C 0 1 N N N N N N 3.388  65.931 24.650 5.069   3.600  0.409  C15 A1IM9 20 
A1IM9 C16 C17 C 0 1 N N S N N N 2.431  64.795 24.268 4.299   2.302  0.656  C16 A1IM9 21 
A1IM9 C17 C18 C 0 1 N N N N N N 1.689  65.077 22.975 5.248   1.111  0.495  C17 A1IM9 22 
A1IM9 C18 C19 C 0 1 N N N N N N 1.186  63.869 22.178 4.494   -0.187 0.793  C18 A1IM9 23 
A1IM9 C19 C20 C 0 1 N N N N N N -0.315 63.578 22.044 5.064   -1.320 -0.063 C19 A1IM9 24 
A1IM9 C20 C21 C 0 1 N N N N N N -0.964 63.125 20.755 4.463   -2.630 0.376  C20 A1IM9 25 
A1IM9 O3  O3  O 0 1 N N N N N N -0.292 62.662 19.822 5.071   -3.350 1.131  O3  A1IM9 26 
A1IM9 C21 C22 C 0 1 N N N N N N -2.473 62.874 20.707 3.105   -3.042 -0.128 C21 A1IM9 27 
A1IM9 C22 C23 C 0 1 N N N N N N -3.437 63.403 21.735 2.883   -4.501 0.164  C22 A1IM9 28 
A1IM9 C23 C24 C 0 1 N N N N N N -4.614 64.195 21.203 4.076   -5.422 0.283  C23 A1IM9 29 
A1IM9 C25 C25 C 0 1 N N N N N N -2.595 62.333 23.870 0.454   -4.190 0.192  C25 A1IM9 30 
A1IM9 C26 C26 C 0 1 N N N N N N -2.706 62.389 25.194 0.383   -3.099 -0.599 C26 A1IM9 31 
A1IM9 C27 C27 C 0 1 N N N N N N -2.038 61.544 26.198 -0.826  -2.354 -0.651 C27 A1IM9 32 
A1IM9 O4  O4  O 0 1 N N N N N N -1.313 60.600 26.035 -1.794  -2.720 -0.012 O4  A1IM9 33 
A1IM9 O5  O5  O 0 1 N N N N N N -2.345 61.994 27.401 -0.902  -1.240 -1.410 O5  A1IM9 34 
A1IM9 O6  O6  O 0 1 N N N N N N 1.410  64.545 25.279 3.233   2.191  -0.289 O6  A1IM9 35 
A1IM9 H3  H1  H 0 1 N N N N N N -8.743 63.474 35.531 -9.299  -1.620 0.729  H3  A1IM9 36 
A1IM9 H1  H2  H 0 1 N N N N N N -8.267 61.937 34.732 -8.752  -1.639 2.423  H1  A1IM9 37 
A1IM9 H2  H3  H 0 1 N N N N N N -7.118 62.770 35.832 -10.373 -1.027 2.018  H2  A1IM9 38 
A1IM9 H6  H4  H 0 1 N N N N N N -6.560 65.038 31.786 -7.545  2.662  1.247  H6  A1IM9 39 
A1IM9 H7  H5  H 0 1 N N N N N N -4.988 64.478 30.176 -5.250  2.938  0.472  H7  A1IM9 40 
A1IM9 H20 H6  H 0 1 N N N N N N 2.833  65.180 28.289 2.731   4.531  -1.468 H20 A1IM9 41 
A1IM9 H19 H7  H 0 1 N N N N N N 1.952  66.284 27.179 1.658   5.152  -0.190 H19 A1IM9 42 
A1IM9 H33 H8  H 0 1 N N N N N N -4.052 63.770 23.620 1.566   -6.048 0.590  H33 A1IM9 43 
A1IM9 H13 H9  H 0 1 N N N N N N -0.209 61.981 29.940 -1.707  1.973  -1.350 H13 A1IM9 44 
A1IM9 H12 H10 H 0 1 N N N N N N -1.105 63.315 29.139 -0.615  1.026  -2.390 H12 A1IM9 45 
A1IM9 H18 H11 H 0 1 N N N N N N 2.595  63.357 26.530 1.888   3.028  1.044  H18 A1IM9 46 
A1IM9 H5  H12 H 0 1 N N N N N N -5.731 62.514 33.360 -6.897  -0.408 0.903  H5  A1IM9 47 
A1IM9 H4  H13 H 0 1 N N N N N N -7.840 64.634 33.709 -9.388  1.156  1.726  H4  A1IM9 48 
A1IM9 H8  H14 H 0 1 N N N N N N -3.624 62.973 29.082 -3.284  1.808  -0.445 H8  A1IM9 49 
A1IM9 H9  H15 H 0 1 N N N N N N -2.414 60.707 30.459 -3.489  -1.098 -0.836 H9  A1IM9 50 
A1IM9 H10 H16 H 0 1 N N N N N N -4.373 59.900 29.490 -2.837  0.716  -3.008 H10 A1IM9 51 
A1IM9 H11 H17 H 0 1 N N N N N N -1.223 60.405 28.238 -1.463  -0.148 0.252  H11 A1IM9 52 
A1IM9 H14 H18 H 0 1 N N N N N N 1.192  60.592 28.527 0.644   -0.274 0.470  H14 A1IM9 53 
A1IM9 H16 H19 H 0 1 N N N N N N 1.589  61.136 26.862 1.447   1.143  1.187  H16 A1IM9 54 
A1IM9 H15 H20 H 0 1 N N N N N N 2.520  61.772 28.260 -0.293  0.877  1.452  H15 A1IM9 55 
A1IM9 H17 H21 H 0 1 N N N N N N -0.120 64.430 27.519 0.676   3.169  -1.727 H17 A1IM9 56 
A1IM9 H22 H22 H 0 1 N N N N N N 4.200  65.971 23.909 5.500   3.582  -0.592 H22 A1IM9 57 
A1IM9 H21 H23 H 0 1 N N N N N N 2.831  66.880 24.635 5.867   3.694  1.146  H21 A1IM9 58 
A1IM9 H23 H24 H 0 1 N N N N N N 3.027  63.881 24.129 3.892   2.305  1.666  H23 A1IM9 59 
A1IM9 H25 H25 H 0 1 N N N N N N 2.367  65.645 22.322 5.628   1.084  -0.526 H25 A1IM9 60 
A1IM9 H24 H26 H 0 1 N N N N N N 0.815  65.697 23.224 6.081   1.214  1.191  H24 A1IM9 61 
A1IM9 H26 H27 H 0 1 N N N N N N 1.637  62.979 22.642 4.604   -0.438 1.848  H26 A1IM9 62 
A1IM9 H28 H31 H 0 1 N N N N N N -2.814 63.275 19.741 2.338   -2.451 0.372  H28 A1IM9 63 
A1IM9 H29 H32 H 0 1 N N N N N N -2.596 61.781 20.714 3.050   -2.874 -1.203 H29 A1IM9 64 
A1IM9 H30 H33 H 0 1 N N N N N N -5.243 64.526 22.042 4.411   -5.449 1.320  H30 A1IM9 65 
A1IM9 H31 H34 H 0 1 N N N N N N -4.246 65.073 20.652 3.793   -6.426 -0.034 H31 A1IM9 66 
A1IM9 H32 H35 H 0 1 N N N N N N -5.208 63.561 20.528 4.883   -5.054 -0.350 H32 A1IM9 67 
A1IM9 H34 H36 H 0 1 N N N N N N -1.906 61.633 23.422 -0.430  -4.475 0.760  H34 A1IM9 68 
A1IM9 H35 H37 H 0 1 N N N N N N -3.369 63.149 25.581 1.220   -2.792 -1.206 H35 A1IM9 69 
A1IM9 H27 H38 H 0 1 N N N N N N 1.574  63.986 21.155 3.437   -0.054 0.560  H27 A1IM9 70 
A1IM9 H36 H39 H 0 1 N N N N N N -0.829 64.508 22.329 4.822   -1.141 -1.111 H36 A1IM9 71 
A1IM9 H37 H40 H 0 1 N N N N N N -0.537 62.795 22.784 6.147   -1.357 0.058  H37 A1IM9 72 
# 
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 
A1IM9 O3  C20 DOUB N N 1  
A1IM9 C21 C20 SING N N 2  
A1IM9 C21 C22 SING N N 3  
A1IM9 C20 C19 SING N N 4  
A1IM9 C23 C22 SING N N 5  
A1IM9 C22 C24 DOUB N Z 6  
A1IM9 C19 C18 SING N N 7  
A1IM9 C18 C17 SING N N 8  
A1IM9 C17 C16 SING N N 9  
A1IM9 C24 C25 SING N N 10 
A1IM9 C25 C26 DOUB N E 11 
A1IM9 C16 C15 SING N N 12 
A1IM9 C16 O6  SING N N 13 
A1IM9 C15 S1  SING N N 14 
A1IM9 C26 C27 SING N N 15 
A1IM9 O6  C13 SING N N 16 
A1IM9 O4  C27 DOUB N N 17 
A1IM9 C27 O5  SING N N 18 
A1IM9 S1  C14 SING N N 19 
A1IM9 C13 C14 SING N N 20 
A1IM9 C13 C12 SING N N 21 
A1IM9 O5  C8  SING N N 22 
A1IM9 C12 C10 DOUB N E 23 
A1IM9 C11 C10 SING N N 24 
A1IM9 C10 C9  SING N N 25 
A1IM9 C8  C9  SING N N 26 
A1IM9 C8  C7  SING N N 27 
A1IM9 O2  C7  SING N N 28 
A1IM9 C7  N1  SING N N 29 
A1IM9 N1  C6  SING N N 30 
A1IM9 C6  C5  SING N N 31 
A1IM9 C6  O1  DOUB N N 32 
A1IM9 C5  C4  DOUB N Z 33 
A1IM9 C4  C3  SING N N 34 
A1IM9 C3  C2  DOUB N E 35 
A1IM9 C2  C1  SING N N 36 
A1IM9 C1  H3  SING N N 37 
A1IM9 C1  H1  SING N N 38 
A1IM9 C1  H2  SING N N 39 
A1IM9 C4  H6  SING N N 40 
A1IM9 C5  H7  SING N N 41 
A1IM9 C14 H20 SING N N 42 
A1IM9 C14 H19 SING N N 43 
A1IM9 C24 H33 SING N N 44 
A1IM9 C9  H13 SING N N 45 
A1IM9 C9  H12 SING N N 46 
A1IM9 C13 H18 SING N N 47 
A1IM9 C3  H5  SING N N 48 
A1IM9 C2  H4  SING N N 49 
A1IM9 N1  H8  SING N N 50 
A1IM9 C7  H9  SING N N 51 
A1IM9 O2  H10 SING N N 52 
A1IM9 C8  H11 SING N N 53 
A1IM9 C11 H14 SING N N 54 
A1IM9 C11 H16 SING N N 55 
A1IM9 C11 H15 SING N N 56 
A1IM9 C12 H17 SING N N 57 
A1IM9 C15 H22 SING N N 58 
A1IM9 C15 H21 SING N N 59 
A1IM9 C16 H23 SING N N 60 
A1IM9 C17 H25 SING N N 61 
A1IM9 C17 H24 SING N N 62 
A1IM9 C18 H26 SING N N 63 
A1IM9 C21 H28 SING N N 64 
A1IM9 C21 H29 SING N N 65 
A1IM9 C23 H30 SING N N 66 
A1IM9 C23 H31 SING N N 67 
A1IM9 C23 H32 SING N N 68 
A1IM9 C25 H34 SING N N 69 
A1IM9 C26 H35 SING N N 70 
A1IM9 C18 H27 SING N N 71 
A1IM9 C19 H36 SING N N 72 
A1IM9 C19 H37 SING N N 73 
# 
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 
A1IM9 InChI            InChI                1.06  "InChI=1S/C27H37NO6S/c1-4-5-6-12-25(30)28-27(32)24-16-20(3)15-23-18-35-17-22(33-23)11-8-10-21(29)14-19(2)9-7-13-26(31)34-24/h4-7,9,12-13,15,22-24,27,32H,8,10-11,14,16-18H2,1-3H3,(H,28,30)/b5-4+,12-6-,13-7+,19-9-,20-15+/t22-,23+,24-,27-/m0/s1" 
A1IM9 InChIKey         InChI                1.06  AYYLWQFSMNQBEY-JBPAPXCVSA-N                                                                                                                                                                                                                        
A1IM9 SMILES_CANONICAL CACTVS               3.385 "C\C=C\C=C/C(=O)N[C@@H](O)[C@@H]1C/C(=C/[C@@H]2CSC[C@H](CCCC(=O)C\C(=C/C=C/C(=O)O1)C)O2)C"                                                                                                                                                         
A1IM9 SMILES           CACTVS               3.385 "CC=CC=CC(=O)N[CH](O)[CH]1CC(=C[CH]2CSC[CH](CCCC(=O)CC(=CC=CC(=O)O1)C)O2)C"                                                                                                                                                                        
A1IM9 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C/C=C/C=C\C(=O)N[C@H]([C@@H]1C/C(=C/[C@@H]2CSC[C@@H](O2)CCCC(=O)C/C(=C\C=C\C(=O)O1)/C)/C)O"                                                                                                                                                       
A1IM9 SMILES           "OpenEye OEToolkits" 2.0.7 "CC=CC=CC(=O)NC(C1CC(=CC2CSCC(O2)CCCC(=O)CC(=CC=CC(=O)O1)C)C)O"                                                                                                                                                                                    
# 
_pdbx_chem_comp_identifier.comp_id           A1IM9 
_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~{Z},4~{E})-~{N}-[(~{S})-[(1~{R},2~{E},5~{S},8~{E},10~{Z},17~{S})-3,11-dimethyl-7,13-bis(oxidanylidene)-6,21-dioxa-19-thiabicyclo[15.3.1]henicosa-2,8,10-trien-5-yl]-oxidanyl-methyl]hexa-2,4-dienamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1IM9 "Create component"     2024-09-02 PDBE 
A1IM9 "Modify aromatic_flag" 2024-09-13 PDBE 
A1IM9 "Modify atom id"       2024-09-25 PDBE 
A1IM9 "Modify PCM"           2024-09-27 PDBE 
A1IM9 "Initial release"      2025-09-10 RCSB 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1IM9 
_pdbx_chem_comp_pcm.modified_residue_id                HIS 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           "Covalent chemical modification" 
_pdbx_chem_comp_pcm.position                           "Amino-acid side chain" 
_pdbx_chem_comp_pcm.polypeptide_position               "Any position" 
_pdbx_chem_comp_pcm.comp_id_linking_atom               C18 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   NE2 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
