data_A1I4U
# 
_chem_comp.id                                    A1I4U 
_chem_comp.name                                  Deoxynivalenol-13-glutathione 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C25 H37 N3 O12 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                        603.639 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1I4U 
_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 
A1I4U C10 C1  C 0 1 N N R N N N 14.799 -4.818  -31.764 -2.860 -1.901 1.729  C10 A1I4U 1  
A1I4U C11 C2  C 0 1 N N N N N N 13.970 -5.983  -31.239 -2.193 -0.533 1.887  C11 A1I4U 2  
A1I4U C12 C3  C 0 1 N N N N N N 11.382 -5.079  -30.128 -0.003 1.163  1.263  C12 A1I4U 3  
A1I4U C14 C4  C 0 1 N N N N N N 11.626 -8.419  -28.738 3.325  -0.025 0.251  C14 A1I4U 4  
A1I4U C16 C5  C 0 1 N N N N N N 11.540 -10.972 -28.530 5.378  -1.298 -0.312 C16 A1I4U 5  
A1I4U C17 C6  C 0 1 N N S N N N 10.685 -12.137 -28.053 6.386  -2.325 0.206  C17 A1I4U 6  
A1I4U C19 C7  C 0 1 N N N N N N 10.723 -5.240  -27.777 1.855  2.735  0.787  C19 A1I4U 7  
A1I4U C21 C8  C 0 1 N N N N N N 11.493 -2.491  -25.705 0.647  6.171  0.148  C21 A1I4U 8  
A1I4U C22 C9  C 0 1 N N R N N N 17.248 -5.966  -32.103 -3.603 -1.084 -0.472 C22 A1I4U 9  
A1I4U C23 C10 C 0 1 N N N N N N 18.792 -5.857  -32.020 -4.740 -0.843 -1.474 C23 A1I4U 10 
A1I4U C25 C11 C 0 1 N N S N N N 17.140 -7.321  -31.352 -3.138 0.351  -0.130 C25 A1I4U 11 
A1I4U C1  C12 C 0 1 N N N N N N 18.369 -9.648  -34.328 -1.494 1.158  -3.438 C1  A1I4U 12 
A1I4U C5  C13 C 0 1 N N R N N N 14.784 -4.788  -33.305 -1.944 -2.885 0.952  C5  A1I4U 13 
A1I4U C4  C14 C 0 1 N N R N N N 16.884 -6.122  -33.632 -2.421 -1.792 -1.142 C4  A1I4U 14 
A1I4U C6  C15 C 0 1 N N R N N N 15.546 -3.509  -33.542 -2.921 -3.971 0.450  C6  A1I4U 15 
A1I4U C3  C16 C 0 1 N N N N N N 17.239 -7.431  -34.281 -1.811 -0.891 -2.183 C3  A1I4U 16 
A1I4U O6  O1  O 0 1 N N N N N N 10.292 -13.567 -29.980 8.453  -2.164 -0.914 O6  A1I4U 17 
A1I4U O5  O2  O 0 1 N N N N N N 8.687  -12.139 -29.330 7.005  -3.549 -1.847 O5  A1I4U 18 
A1I4U O4  O3  O 0 1 N N N N N N 12.816 -8.446  -28.389 3.452  0.442  -0.861 O4  A1I4U 19 
A1I4U O3  O4  O 0 1 N N N N N N 14.109 -3.709  -31.135 -3.234 -2.438 3.000  O3  A1I4U 20 
A1I4U C2  C17 C 0 1 N N N N N N 17.897 -8.395  -33.632 -2.175 0.343  -2.369 C2  A1I4U 21 
A1I4U O1  O5  O 0 1 N N N N N N 15.438 -5.924  -33.904 -1.434 -2.167 -0.182 O1  A1I4U 22 
A1I4U O2  O6  O 0 1 N N N N N N 16.062 -3.458  -34.873 -2.519 -4.434 -0.841 O2  A1I4U 23 
A1I4U C7  C18 C 0 1 N N N N N N 16.568 -3.458  -32.380 -4.305 -3.301 0.366  C7  A1I4U 24 
A1I4U C8  C19 C 0 1 N N R N N N 16.375 -4.730  -31.512 -4.083 -1.821 0.771  C8  A1I4U 25 
A1I4U C9  C20 C 0 1 N N N N N N 16.618 -4.434  -30.006 -5.309 -1.169 1.415  C9  A1I4U 26 
A1I4U S1  S1  S 0 1 N N N N N N 12.154 -5.951  -31.495 -0.634 -0.510 0.959  S1  A1I4U 27 
A1I4U C13 C21 C 0 1 N N R N N N 11.504 -5.931  -28.879 1.331  1.345  0.535  C13 A1I4U 28 
A1I4U N1  N1  N 0 1 N N N N N N 10.989 -7.281  -29.079 2.296  0.361  1.031  N1  A1I4U 29 
A1I4U C15 C22 C 0 1 N N N N N N 10.769 -9.669  -28.737 4.319  -1.037 0.761  C15 A1I4U 30 
A1I4U N2  N2  N 0 1 N N N N N N 11.547 -13.201 -27.493 7.119  -1.760 1.347  N2  A1I4U 31 
A1I4U C18 C23 C 0 1 N N N N N N 9.810  -12.681 -29.204 7.357  -2.674 -0.892 C18 A1I4U 32 
A1I4U O7  O7  O 0 1 N N N N N N 9.504  -5.233  -27.864 2.930  2.889  1.328  O7  A1I4U 33 
A1I4U N3  N3  N 0 1 N N N N N N 11.406 -4.678  -26.781 1.130  3.808  0.412  N3  A1I4U 34 
A1I4U C20 C24 C 0 1 N N N N N N 10.810 -3.837  -25.749 1.640  5.159  0.658  C20 A1I4U 35 
A1I4U O8  O8  O 0 1 N N N N N N 11.259 -1.861  -24.654 0.905  7.483  0.266  O8  A1I4U 36 
A1I4U O9  O9  O 0 1 N N N N N N 12.178 -2.083  -26.675 -0.381 5.802  -0.368 O9  A1I4U 37 
A1I4U O10 O10 O 0 1 N N N N N N 19.314 -7.200  -32.099 -4.519 0.457  -2.047 O10 A1I4U 38 
A1I4U C24 C25 C 0 1 N N R N N N 18.203 -8.136  -32.141 -3.259 0.973  -1.553 C24 A1I4U 39 
A1I4U O11 O11 O 0 1 N N N N N N 18.410 -9.296  -31.370 -3.212 2.401  -1.562 O11 A1I4U 40 
A1I4U O12 O12 O 0 1 N N N N N N 17.491 -7.282  -29.972 -4.021 0.984  0.798  O12 A1I4U 41 
A1I4U H1  H1  H 0 1 N N N N N N 14.350 -6.895  -31.722 -2.856 0.242  1.503  H1  A1I4U 42 
A1I4U H2  H2  H 0 1 N N N N N N 14.144 -6.043  -30.154 -1.990 -0.347 2.942  H2  A1I4U 43 
A1I4U H3  H3  H 0 1 N N N N N N 11.888 -4.115  -29.970 -0.721 1.895  0.894  H3  A1I4U 44 
A1I4U H4  H4  H 0 1 N N N N N N 10.320 -4.902  -30.354 0.145  1.307  2.333  H4  A1I4U 45 
A1I4U H5  H5  H 0 1 N N N N N N 12.003 -11.254 -29.487 5.895  -0.367 -0.545 H5  A1I4U 46 
A1I4U H6  H6  H 0 1 N N N N N N 12.326 -10.792 -27.781 4.897  -1.682 -1.211 H6  A1I4U 47 
A1I4U H7  H7  H 0 1 N N N N N N 10.015 -11.771 -27.261 5.858  -3.224 0.523  H7  A1I4U 48 
A1I4U H8  H8  H 0 1 N N N N N N 19.174 -5.253  -32.857 -4.716 -1.603 -2.255 H8  A1I4U 49 
A1I4U H9  H9  H 0 1 N N N N N N 19.087 -5.392  -31.068 -5.701 -0.867 -0.961 H9  A1I4U 50 
A1I4U H10 H10 H 0 1 N N N N N N 16.142 -7.757  -31.508 -2.108 0.364  0.228  H10 A1I4U 51 
A1I4U H11 H11 H 0 1 N N N N N N 18.884 -10.298 -33.605 -0.740 0.547  -3.935 H11 A1I4U 52 
A1I4U H12 H12 H 0 1 N N N N N N 17.504 -10.181 -34.749 -2.232 1.490  -4.168 H12 A1I4U 53 
A1I4U H13 H13 H 0 1 N N N N N N 19.063 -9.378  -35.137 -1.016 2.026  -2.984 H13 A1I4U 54 
A1I4U H14 H14 H 0 1 N N N N N N 13.750 -4.688  -33.666 -1.149 -3.295 1.575  H14 A1I4U 55 
A1I4U H15 H15 H 0 1 N N N N N N 17.433 -5.332  -34.166 -2.779 -2.701 -1.625 H15 A1I4U 56 
A1I4U H16 H16 H 0 1 N N N N N N 14.848 -2.671  -33.400 -2.950 -4.803 1.155  H16 A1I4U 57 
A1I4U H17 H17 H 0 1 N N N N N N 16.952 -7.598  -35.309 -1.025 -1.291 -2.806 H17 A1I4U 58 
A1I4U H18 H18 H 0 1 N N N N N N 8.249  -12.492 -30.096 7.662  -3.741 -2.530 H18 A1I4U 59 
A1I4U H19 H19 H 0 1 N N N N N N 14.162 -3.797  -30.191 -2.503 -2.505 3.629  H19 A1I4U 60 
A1I4U H20 H20 H 0 1 N N N N N N 16.537 -2.645  -34.998 -3.094 -5.118 -1.209 H20 A1I4U 61 
A1I4U H21 H21 H 0 1 N N N N N N 17.591 -3.434  -32.784 -4.689 -3.359 -0.653 H21 A1I4U 62 
A1I4U H22 H22 H 0 1 N N N N N N 16.394 -2.560  -31.769 -4.998 -3.781 1.057  H22 A1I4U 63 
A1I4U H23 H23 H 0 1 N N N N N N 16.473 -5.355  -29.423 -5.019 -0.222 1.869  H23 A1I4U 64 
A1I4U H24 H24 H 0 1 N N N N N N 17.646 -4.069  -29.865 -6.067 -0.990 0.653  H24 A1I4U 65 
A1I4U H25 H25 H 0 1 N N N N N N 15.907 -3.668  -29.664 -5.713 -1.832 2.180  H25 A1I4U 66 
A1I4U H26 H26 H 0 1 N N N N N N 12.563 -5.980  -28.586 1.183  1.202  -0.536 H26 A1I4U 67 
A1I4U H27 H27 H 0 1 N N N N N N 10.088 -7.370  -29.505 2.194  -0.012 1.920  H27 A1I4U 68 
A1I4U H28 H28 H 0 1 N N N N N N 10.029 -9.577  -27.928 4.799  -0.653 1.661  H28 A1I4U 69 
A1I4U H29 H29 H 0 1 N N N N N N 10.249 -9.729  -29.705 3.801  -1.968 0.995  H29 A1I4U 70 
A1I4U H30 H30 H 0 1 N N N N N N 12.102 -12.825 -26.751 7.617  -0.925 1.079  H30 A1I4U 71 
A1I4U H31 H31 H 0 1 N N N N N N 10.975 -13.941 -27.139 6.498  -1.578 2.121  H31 A1I4U 72 
A1I4U H33 H33 H 0 1 N N N N N N 12.391 -4.843  -26.738 0.271  3.685  -0.021 H33 A1I4U 73 
A1I4U H34 H34 H 0 1 N N N N N N 9.742  -3.694  -25.970 2.590  5.289  0.139  H34 A1I4U 74 
A1I4U H35 H35 H 0 1 N N N N N N 10.919 -4.331  -24.772 1.788  5.303  1.728  H35 A1I4U 75 
A1I4U H36 H36 H 0 1 N N N N N N 11.682 -1.011  -24.693 0.238  8.094  -0.075 H36 A1I4U 76 
A1I4U H37 H37 H 0 1 N N N N N N 18.591 -9.051  -30.470 -3.290 2.791  -2.444 H37 A1I4U 77 
A1I4U H38 H38 H 0 1 N N N N N N 16.839 -6.783  -29.493 -3.761 1.885  1.036  H38 A1I4U 78 
# 
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 
A1I4U O2  C6  SING N N 1  
A1I4U C1  C2  SING N N 2  
A1I4U C3  C2  DOUB N N 3  
A1I4U C3  C4  SING N N 4  
A1I4U O1  C4  SING N N 5  
A1I4U O1  C5  SING N N 6  
A1I4U C2  C24 SING N N 7  
A1I4U C4  C22 SING N N 8  
A1I4U C6  C5  SING N N 9  
A1I4U C6  C7  SING N N 10 
A1I4U C5  C10 SING N N 11 
A1I4U C7  C8  SING N N 12 
A1I4U C24 O10 SING N N 13 
A1I4U C24 O11 SING N N 14 
A1I4U C24 C25 SING N N 15 
A1I4U C22 C23 SING N N 16 
A1I4U C22 C8  SING N N 17 
A1I4U C22 C25 SING N N 18 
A1I4U O10 C23 SING N N 19 
A1I4U C10 C8  SING N N 20 
A1I4U C10 C11 SING N N 21 
A1I4U C10 O3  SING N N 22 
A1I4U C8  C9  SING N N 23 
A1I4U S1  C11 SING N N 24 
A1I4U S1  C12 SING N N 25 
A1I4U C25 O12 SING N N 26 
A1I4U C12 C13 SING N N 27 
A1I4U O6  C18 DOUB N N 28 
A1I4U O5  C18 SING N N 29 
A1I4U C18 C17 SING N N 30 
A1I4U N1  C13 SING N N 31 
A1I4U N1  C14 SING N N 32 
A1I4U C13 C19 SING N N 33 
A1I4U C14 C15 SING N N 34 
A1I4U C14 O4  DOUB N N 35 
A1I4U C15 C16 SING N N 36 
A1I4U C16 C17 SING N N 37 
A1I4U C17 N2  SING N N 38 
A1I4U O7  C19 DOUB N N 39 
A1I4U C19 N3  SING N N 40 
A1I4U N3  C20 SING N N 41 
A1I4U O9  C21 DOUB N N 42 
A1I4U C20 C21 SING N N 43 
A1I4U C21 O8  SING N N 44 
A1I4U C11 H1  SING N N 45 
A1I4U C11 H2  SING N N 46 
A1I4U C12 H3  SING N N 47 
A1I4U C12 H4  SING N N 48 
A1I4U C16 H5  SING N N 49 
A1I4U C16 H6  SING N N 50 
A1I4U C17 H7  SING N N 51 
A1I4U C23 H8  SING N N 52 
A1I4U C23 H9  SING N N 53 
A1I4U C25 H10 SING N N 54 
A1I4U C1  H11 SING N N 55 
A1I4U C1  H12 SING N N 56 
A1I4U C1  H13 SING N N 57 
A1I4U C5  H14 SING N N 58 
A1I4U C4  H15 SING N N 59 
A1I4U C6  H16 SING N N 60 
A1I4U C3  H17 SING N N 61 
A1I4U O5  H18 SING N N 62 
A1I4U O3  H19 SING N N 63 
A1I4U O2  H20 SING N N 64 
A1I4U C7  H21 SING N N 65 
A1I4U C7  H22 SING N N 66 
A1I4U C9  H23 SING N N 67 
A1I4U C9  H24 SING N N 68 
A1I4U C9  H25 SING N N 69 
A1I4U C13 H26 SING N N 70 
A1I4U N1  H27 SING N N 71 
A1I4U C15 H28 SING N N 72 
A1I4U C15 H29 SING N N 73 
A1I4U N2  H30 SING N N 74 
A1I4U N2  H31 SING N N 75 
A1I4U N3  H33 SING N N 76 
A1I4U C20 H34 SING N N 77 
A1I4U C20 H35 SING N N 78 
A1I4U O8  H36 SING N N 79 
A1I4U O11 H37 SING N N 80 
A1I4U O12 H38 SING N N 81 
# 
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 
A1I4U InChI            InChI                1.06  "InChI=1S/C25H37N3O12S/c1-11-5-15-23(9-39-25(11,38)21(23)36)22(2)6-14(29)18(40-15)24(22,37)10-41-8-13(19(33)27-7-17(31)32)28-16(30)4-3-12(26)20(34)35/h5,12-15,18,21,29,36-38H,3-4,6-10,26H2,1-2H3,(H,27,33)(H,28,30)(H,31,32)(H,34,35)/t12-,13-,14+,15+,18+,21-,22+,23+,24-,25+/m0/s1" 
A1I4U InChIKey         InChI                1.06  VKIMXIOAJXZHLP-NKJUKPLDSA-N                                                                                                                                                                                                                                                             
A1I4U 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](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O)[C@]24CO[C@@]1(O)[C@H]4O"                                                                                                                                                                   
A1I4U SMILES           CACTVS               3.385 "CC1=C[CH]2O[CH]3[CH](O)C[C](C)([C]3(O)CSC[CH](NC(=O)CC[CH](N)C(O)=O)C(=O)NCC(O)=O)[C]24CO[C]1(O)[CH]4O"                                                                                                                                                                                
A1I4U 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)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)O)O2)O)C"                                                                                                                                                                
A1I4U SMILES           "OpenEye OEToolkits" 2.0.7 "CC1=CC2C3(COC1(C3O)O)C4(CC(C(C4(CSCC(C(=O)NCC(=O)O)NC(=O)CCC(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 
A1I4U "Create component" 2025-02-26 PDBE 
A1I4U "Modify name"      2025-03-05 PDBE 
A1I4U "Initial release"  2025-08-27 RCSB 
# 
