data_A1I4T
# 
_chem_comp.id                                    A1I4T 
_chem_comp.name                                  Deoxynivalenol-13-cysteine 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H27 N O8 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-02-26 
_chem_comp.pdbx_modified_date                    2025-08-22 
_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                        417.474 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1I4T 
_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        8RTU 
_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 
A1I4T C10 C1  C 0 1 N N R N N N 4.207 -3.267 -43.812 1.628  -1.639 -0.845 C10 A1I4T 1  
A1I4T C11 C2  C 0 1 N N N N N N 5.448 -2.731 -44.521 0.214  -1.292 -1.315 C11 A1I4T 2  
A1I4T C12 C3  C 0 1 N N N N N N 6.169 -2.981 -47.381 -2.507 -0.851 -0.636 C12 A1I4T 3  
A1I4T C14 C4  C 0 1 N N N N N N 7.028 -0.576 -46.584 -4.907 -0.444 -0.165 C14 A1I4T 4  
A1I4T C16 C5  C 0 1 N N N N N N 2.336 -0.219 -42.016 2.507  2.047  -0.100 C16 A1I4T 5  
A1I4T C17 C6  C 0 1 N N R N N N 3.499 1.344  -43.305 0.202  2.455  -0.220 C17 A1I4T 6  
A1I4T O1  O1  O 0 1 N N N N N N 2.807 -2.054 -45.410 0.862  -1.029 1.345  O1  A1I4T 7  
A1I4T C1  C7  C 0 1 N N N N N N 2.715 2.653  -45.490 -1.115 3.145  1.923  C1  A1I4T 8  
A1I4T O2  O2  O 0 1 N N N N N N 0.740 -3.725 -44.567 3.200  -1.338 2.407  O2  A1I4T 9  
A1I4T C2  C8  C 0 1 N N N N N N 2.809 1.380  -44.706 -0.136 2.225  1.241  C2  A1I4T 10 
A1I4T C3  C9  C 0 1 N N N N N N 2.301 0.248  -45.202 0.399  1.252  1.918  C3  A1I4T 11 
A1I4T O3  O3  O 0 1 N N N N N N 4.666 -4.563 -43.417 2.194  -2.679 -1.646 O3  A1I4T 12 
A1I4T O4  O4  O 0 1 N N N N N N 8.074 -0.756 -45.904 -5.192 0.833  -0.464 O4  A1I4T 13 
A1I4T O5  O5  O 0 1 N N N N N N 6.219 0.379  -46.429 -5.716 -1.312 -0.393 O5  A1I4T 14 
A1I4T C4  C10 C 0 1 N N R N N N 2.375 -1.040 -44.426 1.418  0.285  1.323  C4  A1I4T 15 
A1I4T C5  C11 C 0 1 N N R N N N 3.089 -3.359 -44.859 1.642  -2.021 0.659  C5  A1I4T 16 
A1I4T C6  C12 C 0 1 N N R N N N 2.002 -3.956 -43.967 3.120  -1.833 1.069  C6  A1I4T 17 
A1I4T C7  C13 C 0 1 N N N N N N 2.224 -3.393 -42.541 3.712  -0.804 0.088  C7  A1I4T 18 
A1I4T C8  C14 C 0 1 N N R N N N 3.489 -2.502 -42.604 2.542  -0.379 -0.836 C8  A1I4T 19 
A1I4T C9  C15 C 0 1 N N N N N N 4.311 -2.652 -41.295 3.003  0.039  -2.234 C9  A1I4T 20 
A1I4T S1  S1  S 0 1 N N N N N N 6.300 -3.791 -45.735 -0.908 -1.274 0.110  S1  A1I4T 21 
A1I4T C13 C16 C 0 1 N N R N N N 6.730 -1.581 -47.725 -3.579 -0.795 0.454  C13 A1I4T 22 
A1I4T N1  N1  N 0 1 N N N N N N 7.969 -1.726 -48.552 -3.677 -2.105 1.113  N1  A1I4T 23 
A1I4T C15 C17 C 0 1 N N R N N N 3.179 -0.996 -43.054 1.764  0.705  -0.102 C15 A1I4T 24 
A1I4T O6  O6  O 0 1 N N N N N N 2.487 1.191  -42.300 1.511  3.073  -0.250 O6  A1I4T 25 
A1I4T O7  O7  O 0 1 N N N N N N 4.393 2.358  -42.941 -0.793 3.209  -0.914 O7  A1I4T 26 
A1I4T C18 C18 C 0 1 N N S N N N 4.372 0.047  -43.148 0.444  1.045  -0.834 C18 A1I4T 27 
A1I4T O8  O8  O 0 1 N N N N N N 5.318 0.197  -42.088 0.630  1.113  -2.249 O8  A1I4T 28 
A1I4T H1  H1  H 0 1 N N N N N N 6.182 -2.480 -43.741 0.219  -0.310 -1.787 H1  A1I4T 29 
A1I4T H2  H2  H 0 1 N N N N N N 5.147 -1.814 -45.049 -0.123 -2.039 -2.034 H2  A1I4T 30 
A1I4T H3  H3  H 0 1 N N N N N N 5.092 -2.927 -47.597 -2.435 0.120  -1.125 H3  A1I4T 31 
A1I4T H4  H4  H 0 1 N N N N N N 6.651 -3.672 -48.088 -2.776 -1.609 -1.372 H4  A1I4T 32 
A1I4T H5  H5  H 0 1 N N N N N N 1.278 -0.508 -42.100 3.038  2.178  0.844  H5  A1I4T 33 
A1I4T H6  H6  H 0 1 N N N N N N 2.696 -0.438 -41.000 3.211  2.085  -0.931 H6  A1I4T 34 
A1I4T H7  H7  H 0 1 N N N N N N 3.185 3.469  -44.922 -2.124 2.749  1.811  H7  A1I4T 35 
A1I4T H8  H8  H 0 1 N N N N N N 3.233 2.530  -46.453 -0.868 3.217  2.983  H8  A1I4T 36 
A1I4T H9  H9  H 0 1 N N N N N N 1.657 2.895  -45.671 -1.060 4.135  1.470  H9  A1I4T 37 
A1I4T H10 H10 H 0 1 N N N N N N 0.056 -4.093 -44.019 4.104  -1.199 2.722  H10 A1I4T 38 
A1I4T H11 H11 H 0 1 N N N N N N 1.830 0.257  -46.174 0.122  1.140  2.956  H11 A1I4T 39 
A1I4T H12 H12 H 0 1 N N N N N N 5.356 -4.472 -42.770 1.658  -3.483 -1.681 H12 A1I4T 40 
A1I4T H13 H13 H 0 1 N N N N N N 8.157 -0.063 -45.260 -6.056 1.009  -0.860 H13 A1I4T 41 
A1I4T H14 H14 H 0 1 N N N N N N 1.341 -1.292 -44.149 2.332  0.294  1.918  H14 A1I4T 42 
A1I4T H15 H15 H 0 1 N N N N N N 3.368 -4.075 -45.647 1.276  -3.032 0.837  H15 A1I4T 43 
A1I4T H16 H16 H 0 1 N N N N N N 2.177 -5.041 -43.918 3.655  -2.779 0.987  H16 A1I4T 44 
A1I4T H17 H17 H 0 1 N N N N N N 1.355 -2.795 -42.230 4.093  0.060  0.633  H17 A1I4T 45 
A1I4T H18 H18 H 0 1 N N N N N N 2.376 -4.217 -41.828 4.509  -1.259 -0.499 H18 A1I4T 46 
A1I4T H19 H19 H 0 1 N N N N N N 3.801 -2.120 -40.478 2.139  0.341  -2.826 H19 A1I4T 47 
A1I4T H20 H20 H 0 1 N N N N N N 4.400 -3.718 -41.038 3.698  0.875  -2.152 H20 A1I4T 48 
A1I4T H21 H21 H 0 1 N N N N N N 5.314 -2.225 -41.441 3.500  -0.801 -2.718 H21 A1I4T 49 
A1I4T H22 H22 H 0 1 N N N N N N 5.977 -1.100 -48.366 -3.310 -0.038 1.190  H22 A1I4T 50 
A1I4T H23 H23 H 0 1 N N N N N N 8.330 -0.820 -48.774 -4.333 -2.076 1.879  H23 A1I4T 51 
A1I4T H24 H24 H 0 1 N N N N N N 8.654 -2.242 -48.038 -3.926 -2.825 0.451  H24 A1I4T 52 
A1I4T H26 H26 H 0 1 N N N N N N 4.723 2.191  -42.066 -0.953 4.087  -0.542 H26 A1I4T 53 
A1I4T H27 H27 H 0 1 N N N N N N 4.898 -0.127 -44.098 -0.352 0.350  -0.569 H27 A1I4T 54 
A1I4T H28 H28 H 0 1 N N N N N N 5.835 -0.596 -42.010 -0.132 1.464  -2.730 H28 A1I4T 55 
# 
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 
A1I4T N1  C13 SING N N 1  
A1I4T C13 C12 SING N N 2  
A1I4T C13 C14 SING N N 3  
A1I4T C12 S1  SING N N 4  
A1I4T C14 O5  DOUB N N 5  
A1I4T C14 O4  SING N N 6  
A1I4T S1  C11 SING N N 7  
A1I4T C1  C2  SING N N 8  
A1I4T O1  C5  SING N N 9  
A1I4T O1  C4  SING N N 10 
A1I4T C3  C2  DOUB N N 11 
A1I4T C3  C4  SING N N 12 
A1I4T C5  C6  SING N N 13 
A1I4T C5  C10 SING N N 14 
A1I4T C2  C17 SING N N 15 
A1I4T O2  C6  SING N N 16 
A1I4T C11 C10 SING N N 17 
A1I4T C4  C15 SING N N 18 
A1I4T C6  C7  SING N N 19 
A1I4T C10 O3  SING N N 20 
A1I4T C10 C8  SING N N 21 
A1I4T C17 C18 SING N N 22 
A1I4T C17 O7  SING N N 23 
A1I4T C17 O6  SING N N 24 
A1I4T C18 C15 SING N N 25 
A1I4T C18 O8  SING N N 26 
A1I4T C15 C8  SING N N 27 
A1I4T C15 C16 SING N N 28 
A1I4T C8  C7  SING N N 29 
A1I4T C8  C9  SING N N 30 
A1I4T O6  C16 SING N N 31 
A1I4T C11 H1  SING N N 32 
A1I4T C11 H2  SING N N 33 
A1I4T C12 H3  SING N N 34 
A1I4T C12 H4  SING N N 35 
A1I4T C16 H5  SING N N 36 
A1I4T C16 H6  SING N N 37 
A1I4T C1  H7  SING N N 38 
A1I4T C1  H8  SING N N 39 
A1I4T C1  H9  SING N N 40 
A1I4T O2  H10 SING N N 41 
A1I4T C3  H11 SING N N 42 
A1I4T O3  H12 SING N N 43 
A1I4T O4  H13 SING N N 44 
A1I4T C4  H14 SING N N 45 
A1I4T C5  H15 SING N N 46 
A1I4T C6  H16 SING N N 47 
A1I4T C7  H17 SING N N 48 
A1I4T C7  H18 SING N N 49 
A1I4T C9  H19 SING N N 50 
A1I4T C9  H20 SING N N 51 
A1I4T C9  H21 SING N N 52 
A1I4T C13 H22 SING N N 53 
A1I4T N1  H23 SING N N 54 
A1I4T N1  H24 SING N N 55 
A1I4T O7  H26 SING N N 56 
A1I4T C18 H27 SING N N 57 
A1I4T O8  H28 SING N N 58 
# 
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 
A1I4T InChI            InChI                1.06  "InChI=1S/C18H27NO8S/c1-8-3-11-16(6-26-18(8,25)14(16)23)15(2)4-10(20)12(27-11)17(15,24)7-28-5-9(19)13(21)22/h3,9-12,14,20,23-25H,4-7,19H2,1-2H3,(H,21,22)/t9-,10+,11+,12+,14-,15+,16+,17-,18+/m0/s1" 
A1I4T InChIKey         InChI                1.06  IKJKLXWUVIBHOJ-MTTMPXCWSA-N                                                                                                                                                                          
A1I4T SMILES_CANONICAL CACTVS               3.385 "CC1=C[C@H]2O[C@@H]3[C@H](O)C[C@@](C)([C@]3(O)CSC[C@H](N)C(O)=O)[C@]24CO[C@@]1(O)[C@H]4O"                                                                                                            
A1I4T SMILES           CACTVS               3.385 "CC1=C[CH]2O[CH]3[CH](O)C[C](C)([C]3(O)CSC[CH](N)C(O)=O)[C]24CO[C]1(O)[CH]4O"                                                                                                                        
A1I4T SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC1=C[C@@H]2[C@@]3(CO[C@]1([C@H]3O)O)[C@]4(C[C@H]([C@H]([C@]4(CSC[C@@H](C(=O)O)N)O)O2)O)C"                                                                                                          
A1I4T SMILES           "OpenEye OEToolkits" 2.0.7 "CC1=CC2C3(COC1(C3O)O)C4(CC(C(C4(CSCC(C(=O)O)N)O)O2)O)C"                                                                                                                                             
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1I4T "Create component" 2025-02-26 PDBE 
A1I4T "Modify name"      2025-03-05 PDBE 
A1I4T "Initial release"  2025-08-27 RCSB 
# 
