data_A1BIG
# 
_chem_comp.id                                    A1BIG 
_chem_comp.name                                  "L-gamma-glutamyl-S-[(2Z,6E)-3,7,15-trimethyl-11-methylidenehexadeca-2,6,14-trien-1-yl]-L-cysteinylglycine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C30 H49 N3 O6 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         S-Geranylgeranyl-L-glutathione 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-11-25 
_chem_comp.pdbx_modified_date                    2025-11-05 
_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                        579.792 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BIG 
_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        9ECJ 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_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 
A1BIG O01 O1  O 0 1 N N N N N N 128.818 132.963 94.620  -7.707 -5.604 0.541  O01 A1BIG 1  
A1BIG C02 C1  C 0 1 N N N N N N 128.039 133.165 95.356  -7.243 -4.858 1.371  C02 A1BIG 2  
A1BIG C03 C2  C 0 1 N N S N N N 127.552 131.825 96.125  -5.849 -4.312 1.198  C03 A1BIG 3  
A1BIG N04 N1  N 0 1 N N N N N N 127.760 131.585 97.645  -5.103 -5.161 0.259  N04 A1BIG 4  
A1BIG C05 C3  C 0 1 N N N N N N 125.989 131.369 95.597  -5.925 -2.886 0.647  C05 A1BIG 5  
A1BIG C06 C4  C 0 1 N N N N N N 125.773 130.670 94.317  -4.519 -2.286 0.588  C06 A1BIG 6  
A1BIG C07 C5  C 0 1 N N N N N N 125.849 131.316 93.248  -4.594 -0.883 0.045  C07 A1BIG 7  
A1BIG N08 N2  N 0 1 N N N N N N 124.993 131.333 92.443  -3.469 -0.154 -0.096 N08 A1BIG 8  
A1BIG C09 C6  C 0 1 N N R N N N 123.725 130.751 92.499  -3.542 1.211  -0.624 C09 A1BIG 9  
A1BIG C10 C7  C 0 1 N N N N N N 123.437 130.020 91.319  -3.531 1.168  -2.131 C10 A1BIG 10 
A1BIG N11 N3  N 0 1 N N N N N N 123.544 130.487 90.073  -3.591 2.314  -2.838 N11 A1BIG 11 
A1BIG C12 C8  C 0 1 N N N N N N 123.075 129.731 89.017  -3.580 2.272  -4.302 C12 A1BIG 12 
A1BIG C13 C9  C 0 1 N N N N N N 121.364 129.300 89.160  -3.655 3.676  -4.845 C13 A1BIG 13 
A1BIG O14 O2  O 0 1 N N N N N N 120.607 129.593 88.240  -3.711 4.615  -4.087 O14 A1BIG 14 
A1BIG O15 O3  O 0 1 N N N N N N 120.904 128.717 90.159  -3.660 3.883  -6.171 O15 A1BIG 15 
A1BIG O16 O4  O 0 1 N N N N N N 123.055 128.895 91.513  -3.469 0.102  -2.707 O16 A1BIG 16 
A1BIG C17 C10 C 0 1 N N N N N N 122.571 131.701 92.616  -2.338 2.014  -0.128 C17 A1BIG 17 
A1BIG S18 S1  S 0 1 N N N N N N 122.736 133.218 93.633  -2.350 2.066  1.685  S18 A1BIG 18 
A1BIG C19 C11 C 0 1 N N N N N N 121.673 132.620 95.201  -0.873 3.044  2.076  C19 A1BIG 19 
A1BIG C20 C12 C 0 1 N N N N N N 121.206 133.634 95.960  -0.742 3.179  3.571  C20 A1BIG 20 
A1BIG C21 C13 C 0 1 N N N N N N 121.951 134.408 96.678  0.282  2.645  4.189  C21 A1BIG 21 
A1BIG C22 C14 C 0 1 N N N N N N 121.405 135.521 97.417  0.491  2.900  5.660  C22 A1BIG 22 
A1BIG C23 C15 C 0 1 N N N N N N 123.189 134.244 96.787  1.251  1.775  3.430  C23 A1BIG 23 
A1BIG C24 C16 C 0 1 N N N N N N 123.346 133.494 97.726  2.421  2.627  2.934  C24 A1BIG 24 
A1BIG C25 C17 C 0 1 N N N N N N 124.295 133.742 98.714  3.389  1.758  2.175  C25 A1BIG 25 
A1BIG C26 C18 C 0 1 N N N N N N 124.854 134.809 99.164  4.654  1.733  2.516  C26 A1BIG 26 
A1BIG C27 C19 C 0 1 N N N N N N 124.429 136.100 98.543  5.169  2.681  3.568  C27 A1BIG 27 
A1BIG C28 C20 C 0 1 N N N N N N 125.871 134.750 100.230 5.593  0.756  1.857  C28 A1BIG 28 
A1BIG C29 C21 C 0 1 N N N N N N 125.945 133.671 101.032 6.300  1.440  0.685  C29 A1BIG 29 
A1BIG C30 C22 C 0 1 N N N N N N 125.675 133.515 102.523 7.240  0.463  0.026  C30 A1BIG 30 
A1BIG C31 C23 C 0 1 N N N N N N 126.434 133.526 103.650 7.052  0.115  -1.223 C31 A1BIG 31 
A1BIG C32 C24 C 0 1 N N N N N N 127.762 133.805 103.620 5.878  0.665  -1.990 C32 A1BIG 32 
A1BIG C33 C25 C 0 1 N N N N N N 126.018 133.246 105.065 8.010  -0.836 -1.892 C33 A1BIG 33 
A1BIG C34 C26 C 0 1 N N N N N N 126.862 133.558 106.233 7.465  -2.263 -1.793 C34 A1BIG 34 
A1BIG C35 C27 C 0 1 N N N N N N 126.567 134.831 107.152 8.424  -3.214 -2.462 C35 A1BIG 35 
A1BIG C36 C28 C 0 1 N N N N N N 125.969 136.037 107.459 9.011  -4.153 -1.762 C36 A1BIG 36 
A1BIG C37 C29 C 0 1 N N N N N N 125.009 136.590 106.512 8.766  -4.250 -0.278 C37 A1BIG 37 
A1BIG C38 C30 C 0 1 N N N N N N 125.915 137.034 108.422 9.931  -5.135 -2.440 C38 A1BIG 38 
A1BIG O39 O5  O 0 1 N N N N N N 126.762 131.840 92.958  -5.666 -0.409 -0.264 O39 A1BIG 39 
A1BIG O40 O6  O 0 1 N N N N N N 127.569 134.236 95.414  -7.971 -4.512 2.445  O40 A1BIG 40 
A1BIG H1  H1  H 0 1 N N N N N N 128.179 131.047 95.665  -5.340 -4.302 2.162  H1  A1BIG 41 
A1BIG H2  H2  H 0 1 N N N N N N 127.381 130.695 97.897  -5.556 -5.186 -0.642 H2  A1BIG 42 
A1BIG H3  H3  H 0 1 N N N N N N 128.738 131.603 97.854  -4.146 -4.853 0.175  H3  A1BIG 43 
A1BIG H5  H5  H 0 1 N N N N N N 125.398 132.295 95.546  -6.354 -2.907 -0.355 H5  A1BIG 44 
A1BIG H6  H6  H 0 1 N N N N N N 125.578 130.714 96.379  -6.553 -2.278 1.298  H6  A1BIG 45 
A1BIG H7  H7  H 0 1 N N N N N N 126.521 129.865 94.260  -4.090 -2.266 1.590  H7  A1BIG 46 
A1BIG H8  H8  H 0 1 N N N N N N 124.765 130.231 94.356  -3.891 -2.895 -0.063 H8  A1BIG 47 
A1BIG H9  H9  H 0 1 N N N N N N 125.201 131.833 91.602  -2.611 -0.533 0.151  H9  A1BIG 48 
A1BIG H10 H10 H 0 1 N N N N N N 123.682 130.066 93.358  -4.461 1.684  -0.281 H10 A1BIG 49 
A1BIG H11 H11 H 0 1 N N N N N N 123.962 131.380 89.905  -3.640 3.166  -2.377 H11 A1BIG 50 
A1BIG H12 H12 H 0 1 N N N N N N 123.213 130.306 88.089  -2.661 1.798  -4.646 H12 A1BIG 51 
A1BIG H13 H13 H 0 1 N N N N N N 123.664 128.804 88.964  -4.438 1.700  -4.655 H13 A1BIG 52 
A1BIG H14 H14 H 0 1 N N N N N N 119.971 128.580 90.045  -3.709 4.801  -6.472 H14 A1BIG 53 
A1BIG H15 H15 H 0 1 N N N N N N 122.323 132.028 91.595  -1.418 1.540  -0.472 H15 A1BIG 54 
A1BIG H16 H16 H 0 1 N N N N N N 121.729 131.129 93.032  -2.392 3.029  -0.521 H16 A1BIG 55 
A1BIG H17 H17 H 0 1 N N N N N N 120.815 132.036 94.836  0.009  2.544  1.677  H17 A1BIG 56 
A1BIG H18 H18 H 0 1 N N N N N N 122.311 131.981 95.830  -0.964 4.033  1.628  H18 A1BIG 57 
A1BIG H19 H19 H 0 1 N N N N N N 120.140 133.810 95.968  -1.492 3.717  4.132  H19 A1BIG 58 
A1BIG H20 H20 H 0 1 N N N N N N 122.214 136.038 97.953  -0.025 2.135  6.238  H20 A1BIG 59 
A1BIG H21 H21 H 0 1 N N N N N N 120.921 136.221 96.720  1.557  2.869  5.886  H21 A1BIG 60 
A1BIG H22 H22 H 0 1 N N N N N N 120.663 135.152 98.141  0.093  3.881  5.918  H22 A1BIG 61 
A1BIG H23 H23 H 0 1 N N N N N N 123.597 133.797 95.869  1.626  0.990  4.087  H23 A1BIG 62 
A1BIG H24 H24 H 0 1 N N N N N N 123.686 135.206 96.979  0.743  1.324  2.578  H24 A1BIG 63 
A1BIG H25 H25 H 0 1 N N N N N N 122.375 133.434 98.239  2.046  3.412  2.277  H25 A1BIG 64 
A1BIG H26 H26 H 0 1 N N N N N N 123.596 132.512 97.298  2.928  3.079  3.786  H26 A1BIG 65 
A1BIG H27 H27 H 0 1 N N N N N N 124.635 132.845 99.209  3.041  1.155  1.349  H27 A1BIG 66 
A1BIG H28 H28 H 0 1 N N N N N N 124.976 136.931 99.012  4.991  2.259  4.557  H28 A1BIG 67 
A1BIG H29 H29 H 0 1 N N N N N N 124.649 136.078 97.465  6.239  2.835  3.426  H29 A1BIG 68 
A1BIG H30 H30 H 0 1 N N N N N N 123.349 136.241 98.694  4.650  3.636  3.482  H30 A1BIG 69 
A1BIG H31 H31 H 0 1 N N N N N N 126.851 134.849 99.740  6.335  0.420  2.582  H31 A1BIG 70 
A1BIG H32 H32 H 0 1 N N N N N N 125.698 135.619 100.882 5.028  -0.101 1.491  H32 A1BIG 71 
A1BIG H33 H33 H 0 1 N N N N N N 125.262 132.947 100.563 5.559  1.777  -0.040 H33 A1BIG 72 
A1BIG H34 H34 H 0 1 N N N N N N 126.983 133.326 100.914 6.865  2.297  1.051  H34 A1BIG 73 
A1BIG H35 H35 H 0 1 N N N N N N 124.628 133.358 102.736 8.068  0.051  0.583  H35 A1BIG 74 
A1BIG H37 H37 H 0 1 N N N N N N 128.170 133.757 104.640 6.137  1.641  -2.400 H37 A1BIG 75 
A1BIG H38 H38 H 0 1 N N N N N N 128.277 133.070 102.984 5.625  -0.015 -2.804 H38 A1BIG 76 
A1BIG H39 H39 H 0 1 N N N N N N 125.077 133.795 105.217 8.123  -0.562 -2.940 H39 A1BIG 77 
A1BIG H40 H40 H 0 1 N N N N N N 125.823 132.165 105.114 8.980  -0.783 -1.396 H40 A1BIG 78 
A1BIG H41 H41 H 0 1 N N N N N N 126.817 132.680 106.894 7.353  -2.537 -0.744 H41 A1BIG 79 
A1BIG H42 H42 H 0 1 N N N N N N 127.887 133.679 105.853 6.496  -2.316 -2.288 H42 A1BIG 80 
A1BIG H43 H43 H 0 1 N N N N N N 127.179 134.642 108.021 8.627  -3.122 -3.519 H43 A1BIG 81 
A1BIG H44 H44 H 0 1 N N N N N N 124.624 137.546 106.896 7.969  -4.968 -0.088 H44 A1BIG 82 
A1BIG H45 H45 H 0 1 N N N N N N 125.504 136.757 105.544 9.679  -4.579 0.220  H45 A1BIG 83 
A1BIG H46 H46 H 0 1 N N N N N N 124.175 135.885 106.381 8.475  -3.273 0.107  H46 A1BIG 84 
A1BIG H47 H47 H 0 1 N N N N N N 125.207 137.814 108.104 9.983  -4.908 -3.505 H47 A1BIG 85 
A1BIG H48 H48 H 0 1 N N N N N N 125.580 136.603 109.377 10.927 -5.061 -2.004 H48 A1BIG 86 
A1BIG H49 H49 H 0 1 N N N N N N 126.914 137.476 108.549 9.548  -6.146 -2.302 H49 A1BIG 87 
A1BIG H50 H50 H 0 1 N N N N N N 127.974 134.796 94.762  -8.861 -4.885 2.510  H50 A1BIG 88 
A1BIG H4  H4  H 0 1 N N N N N N 127.915 134.814 103.211 5.023  0.767  -1.322 H4  A1BIG 89 
# 
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 
A1BIG O01 C02 DOUB N N 1  
A1BIG C02 C03 SING N N 2  
A1BIG C02 O40 SING N N 3  
A1BIG C03 N04 SING N N 4  
A1BIG C05 C06 SING N N 5  
A1BIG C06 C07 SING N N 6  
A1BIG C07 N08 SING N N 7  
A1BIG C07 O39 DOUB N N 8  
A1BIG N08 C09 SING N N 9  
A1BIG C09 C10 SING N N 10 
A1BIG C09 C17 SING N N 11 
A1BIG C10 N11 SING N N 12 
A1BIG C10 O16 DOUB N N 13 
A1BIG N11 C12 SING N N 14 
A1BIG C13 O14 DOUB N N 15 
A1BIG C13 O15 SING N N 16 
A1BIG C17 S18 SING N N 17 
A1BIG S18 C19 SING N N 18 
A1BIG C19 C20 SING N N 19 
A1BIG C20 C21 DOUB N Z 20 
A1BIG C21 C22 SING N N 21 
A1BIG C21 C23 SING N N 22 
A1BIG C23 C24 SING N N 23 
A1BIG C24 C25 SING N N 24 
A1BIG C25 C26 DOUB N E 25 
A1BIG C26 C27 SING N N 26 
A1BIG C26 C28 SING N N 27 
A1BIG C28 C29 SING N N 28 
A1BIG C29 C30 SING N N 29 
A1BIG C30 C31 DOUB N E 30 
A1BIG C31 C32 SING N N 31 
A1BIG C31 C33 SING N N 32 
A1BIG C33 C34 SING N N 33 
A1BIG C34 C35 SING N N 34 
A1BIG C35 C36 DOUB N N 35 
A1BIG C36 C37 SING N N 36 
A1BIG C36 C38 SING N N 37 
A1BIG C05 C03 SING N N 38 
A1BIG C12 C13 SING N N 39 
A1BIG C03 H1  SING N N 40 
A1BIG N04 H2  SING N N 41 
A1BIG N04 H3  SING N N 42 
A1BIG C05 H5  SING N N 43 
A1BIG C05 H6  SING N N 44 
A1BIG C06 H7  SING N N 45 
A1BIG C06 H8  SING N N 46 
A1BIG N08 H9  SING N N 47 
A1BIG C09 H10 SING N N 48 
A1BIG N11 H11 SING N N 49 
A1BIG C12 H12 SING N N 50 
A1BIG C12 H13 SING N N 51 
A1BIG O15 H14 SING N N 52 
A1BIG C17 H15 SING N N 53 
A1BIG C17 H16 SING N N 54 
A1BIG C19 H17 SING N N 55 
A1BIG C19 H18 SING N N 56 
A1BIG C20 H19 SING N N 57 
A1BIG C22 H20 SING N N 58 
A1BIG C22 H21 SING N N 59 
A1BIG C22 H22 SING N N 60 
A1BIG C23 H23 SING N N 61 
A1BIG C23 H24 SING N N 62 
A1BIG C24 H25 SING N N 63 
A1BIG C24 H26 SING N N 64 
A1BIG C25 H27 SING N N 65 
A1BIG C27 H28 SING N N 66 
A1BIG C27 H29 SING N N 67 
A1BIG C27 H30 SING N N 68 
A1BIG C28 H31 SING N N 69 
A1BIG C28 H32 SING N N 70 
A1BIG C29 H33 SING N N 71 
A1BIG C29 H34 SING N N 72 
A1BIG C30 H35 SING N N 73 
A1BIG C32 H37 SING N N 74 
A1BIG C32 H38 SING N N 75 
A1BIG C33 H39 SING N N 76 
A1BIG C33 H40 SING N N 77 
A1BIG C34 H41 SING N N 78 
A1BIG C34 H42 SING N N 79 
A1BIG C35 H43 SING N N 80 
A1BIG C37 H44 SING N N 81 
A1BIG C37 H45 SING N N 82 
A1BIG C37 H46 SING N N 83 
A1BIG C38 H47 SING N N 84 
A1BIG C38 H48 SING N N 85 
A1BIG C38 H49 SING N N 86 
A1BIG O40 H50 SING N N 87 
A1BIG C32 H4  SING N N 88 
# 
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 
A1BIG SMILES           ACDLabs              14.52   "O=C(NC(CSC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)C)C(=O)NCC(=O)O)CCC(N)C(=O)O"                                                                                                                                                                                       
A1BIG InChI            InChI                1.06    "InChI=1S/C30H49N3O6S/c1-21(2)9-6-10-22(3)11-7-12-23(4)13-8-14-24(5)17-18-40-20-26(29(37)32-19-28(35)36)33-27(34)16-15-25(31)30(38)39/h9,11,13,17,25-26H,6-8,10,12,14-16,18-20,31H2,1-5H3,(H,32,37)(H,33,34)(H,35,36)(H,38,39)/b22-11+,23-13+,24-17-/t25-,26-/m0/s1" 
A1BIG InChIKey         InChI                1.06    BAJIBEVLRWVBAZ-WKALPULASA-N                                                                                                                                                                                                                                          
A1BIG SMILES_CANONICAL CACTVS               3.385   "CC(C)=CCCC(/C)=C/CCC(/C)=C/CCC(\C)=C/CSC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O"                                                                                                                                                                                 
A1BIG SMILES           CACTVS               3.385   "CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCSC[CH](NC(=O)CC[CH](N)C(O)=O)C(=O)NCC(O)=O"                                                                                                                                                                                         
A1BIG SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CC(=CCC/C(=C/CC/C(=C/CC/C(=C\CSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)/C)/C)/C)C"                                                                                                                                                                            
A1BIG SMILES           "OpenEye OEToolkits" 3.1.0.0 "CC(=CCCC(=CCCC(=CCCC(=CCSCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)C)C)C)C"                                                                                                                                                                                               
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
A1BIG "SYSTEMATIC NAME" ACDLabs              14.52   "L-gamma-glutamyl-S-[(2Z,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl]-L-cysteinylglycine"                                                                                                        
A1BIG "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(2~{S})-2-azanyl-5-[[(2~{R})-1-(2-hydroxy-2-oxoethylamino)-1-oxidanylidene-3-[(2~{Z},6~{E},10~{E})-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]sulfanyl-propan-2-yl]amino]-5-oxidanylidene-pentanoic acid" 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1BIG 
_pdbx_chem_comp_synonyms.name         S-Geranylgeranyl-L-glutathione 
_pdbx_chem_comp_synonyms.provenance   AUTHOR 
_pdbx_chem_comp_synonyms.type         ? 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1BIG "Create component"   2024-11-25 RCSB 
A1BIG "Initial release"    2025-11-05 RCSB 
A1BIG "Modify value order" 2025-11-05 RCSB 
# 
