data_A1L68
# 
_chem_comp.id                                    A1L68 
_chem_comp.name                                  "(2~{S},4~{a}~{S},6~{a}~{R},6~{a}~{S},6~{b}~{R},8~{a}~{R},10~{S},12~{a}~{R},14~{b}~{R})-2,4~{a},6~{a},6~{b},9,9,12~{a}-heptamethyl-10-oxidanyl-13-oxidanylidene-3,4,5,6,6~{a},7,8,8~{a},10,11,12,14~{b}-dodecahydro-1~{H}-picene-2-carbothioic S-acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C30 H46 O3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-12-26 
_chem_comp.pdbx_modified_date                    2025-11-21 
_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                        486.749 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1L68 
_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        9KPX 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
_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 
A1L68 C1  C1  C 0 1 N N N N N N 2.407  -22.965 8.150  -6.029 -0.938 1.850  C1  A1L68 1  
A1L68 C2  C2  C 0 1 N N N N N N 1.064  -22.236 8.285  -5.505 0.064  0.810  C2  A1L68 2  
A1L68 C3  C3  C 0 1 N N N N N N 0.165  -23.129 9.162  -6.213 1.397  1.151  C3  A1L68 3  
A1L68 C4  C4  C 0 1 N N S N N N 0.380  -21.983 6.935  -5.981 -0.347 -0.578 C4  A1L68 4  
A1L68 O1  O1  O 0 1 N N N N N N 0.193  -23.236 6.212  -5.929 0.779  -1.460 O1  A1L68 5  
A1L68 C11 C5  C 0 1 N N N N N N -0.940 -21.238 7.081  -5.165 -1.494 -1.158 C11 A1L68 6  
A1L68 C12 C6  C 0 1 N N N N N N -0.995 -20.221 8.240  -3.680 -1.116 -1.167 C12 A1L68 7  
A1L68 C13 C7  C 0 1 N N R N N N 0.343  -19.688 8.807  -3.195 -0.891 0.259  C13 A1L68 8  
A1L68 C14 C8  C 0 1 N N N N N N 0.507  -19.002 7.429  -3.405 -2.197 1.060  C14 A1L68 9  
A1L68 C15 C9  C 0 1 N N R N N N 0.799  -18.458 9.663  -1.698 -0.629 0.341  C15 A1L68 10 
A1L68 C16 C10 C 0 1 N N N N N N -0.234 -17.343 9.797  -0.893 -1.617 -0.479 C16 A1L68 11 
A1L68 C17 C11 C 0 1 N N N N N N 0.140  -16.193 10.617 0.559  -1.382 -0.527 C17 A1L68 12 
A1L68 C18 C12 C 0 1 N N N N N N 1.244  -16.139 11.375 1.079  -0.197 -0.187 C18 A1L68 13 
A1L68 C19 C13 C 0 1 N N R N N N 1.577  -14.857 12.123 2.584  -0.063 -0.325 C19 A1L68 14 
A1L68 C20 C14 C 0 1 N N N N N N 2.669  -14.018 11.427 3.244  -0.193 1.041  C20 A1L68 15 
A1L68 C21 C15 C 0 1 N N S N N N 3.058  -12.719 12.153 4.758  0.000  0.953  C21 A1L68 16 
A1L68 C22 C16 C 0 1 N N N N N N 4.356  -12.179 11.530 5.339  -0.029 2.375  C22 A1L68 17 
A1L68 C23 C17 C 0 1 N N N N N N 2.043  -11.593 11.935 5.384  -1.110 0.154  C23 A1L68 18 
A1L68 C30 C18 C 0 1 N N N N N N 3.375  -13.045 13.627 5.073  1.355  0.324  C30 A1L68 19 
A1L68 C31 C19 C 0 1 N N N N N N 2.275  -13.841 14.312 4.421  1.487  -1.047 C31 A1L68 20 
A1L68 C32 C20 C 0 1 N N S N N N 1.930  -15.159 13.596 2.909  1.284  -0.965 C32 A1L68 21 
A1L68 C33 C21 C 0 1 N N N N N N 0.734  -15.792 14.318 2.354  1.304  -2.395 C33 A1L68 22 
A1L68 C34 C22 C 0 1 N N N N N N 3.107  -16.145 13.609 2.267  2.400  -0.147 C34 A1L68 23 
A1L68 C35 C23 C 0 1 N N N N N N 2.680  -17.478 12.981 0.744  2.297  -0.191 C35 A1L68 24 
A1L68 C36 C24 C 0 1 N N S N N N 2.169  -17.349 11.519 0.241  0.946  0.296  C36 A1L68 25 
A1L68 C37 C25 C 0 1 N N N N N N 3.418  -17.081 10.632 0.326  0.960  1.831  C37 A1L68 26 
A1L68 C38 C26 C 0 1 N N R N N N 1.428  -18.684 11.075 -1.236 0.758  -0.075 C38 A1L68 27 
A1L68 C39 C27 C 0 1 N N N N N N 0.344  -19.102 12.093 -1.328 0.872  -1.603 C39 A1L68 28 
A1L68 C40 C28 C 0 1 N N N N N N 2.450  -19.820 10.982 -2.096 1.838  0.557  C40 A1L68 29 
A1L68 C41 C29 C 0 1 N N N N N N 1.847  -21.076 10.365 -3.579 1.572  0.269  C41 A1L68 30 
A1L68 C42 C30 C 0 1 N N R N N N 1.390  -20.845 8.923  -3.998 0.242  0.903  C42 A1L68 31 
A1L68 O7  O2  O 0 1 N N N N N N -1.354 -17.384 9.299  -1.376 -2.563 -1.063 O7  A1L68 32 
A1L68 O8  O3  O 0 1 N N N N N N 2.368  -10.515 11.432 4.688  -1.989 -0.312 O8  A1L68 33 
A1L68 S1  S1  S 0 1 N N N N N N 0.356  -11.826 12.382 7.076  -1.134 -0.099 S1  A1L68 34 
A1L68 H1  H1  H 0 1 N N N N N N 2.845  -23.116 9.148  -5.663 -0.661 2.839  H1  A1L68 35 
A1L68 H2  H2  H 0 1 N N N N N N 2.247  -23.941 7.668  -7.118 -0.926 1.849  H2  A1L68 36 
A1L68 H3  H3  H 0 1 N N N N N N 3.092  -22.361 7.537  -5.676 -1.939 1.599  H3  A1L68 37 
A1L68 H4  H4  H 0 1 N N N N N N 0.658  -23.309 10.129 -5.954 1.697  2.167  H4  A1L68 38 
A1L68 H5  H5  H 0 1 N N N N N N -0.799 -22.626 9.330  -5.891 2.168  0.451  H5  A1L68 39 
A1L68 H6  H6  H 0 1 N N N N N N -0.006 -24.089 8.653  -7.292 1.265  1.075  H6  A1L68 40 
A1L68 H7  H7  H 0 1 N N N N N N 1.053  -21.344 6.344  -7.031 -0.667 -0.504 H7  A1L68 41 
A1L68 H8  H8  H 0 1 N N N N N N 1.027  -23.684 6.132  -6.278 0.602  -2.345 H8  A1L68 42 
A1L68 H9  H9  H 0 1 N N N N N N -1.130 -20.696 6.143  -5.337 -2.412 -0.611 H9  A1L68 43 
A1L68 H10 H10 H 0 1 N N N N N N -1.734 -21.981 7.243  -5.480 -1.658 -2.199 H10 A1L68 44 
A1L68 H11 H11 H 0 1 N N N N N N -1.568 -19.352 7.885  -3.120 -1.911 -1.652 H11 A1L68 45 
A1L68 H12 H12 H 0 1 N N N N N N -1.533 -20.701 9.070  -3.584 -0.199 -1.752 H12 A1L68 46 
A1L68 H13 H13 H 0 1 N N N N N N 1.454  -18.443 7.407  -2.685 -2.946 0.728  H13 A1L68 47 
A1L68 H14 H14 H 0 1 N N N N N N 0.514  -19.766 6.638  -3.261 -2.000 2.122  H14 A1L68 48 
A1L68 H15 H15 H 0 1 N N N N N N -0.331 -18.309 7.262  -4.417 -2.567 0.893  H15 A1L68 49 
A1L68 H16 H16 H 0 1 N N N N N N 1.613  -18.009 9.075  -1.417 -0.796 1.403  H16 A1L68 50 
A1L68 H17 H17 H 0 1 N N N N N N -0.514 -15.333 10.612 1.217  -2.178 -0.845 H17 A1L68 51 
A1L68 H18 H18 H 0 1 N N N N N N 0.664  -14.244 12.134 2.942  -0.866 -0.986 H18 A1L68 52 
A1L68 H19 H19 H 0 1 N N N N N N 3.571  -14.641 11.337 2.851  0.562  1.725  H19 A1L68 53 
A1L68 H20 H20 H 0 1 N N N N N N 2.306  -13.751 10.424 3.034  -1.182 1.457  H20 A1L68 54 
A1L68 H21 H21 H 0 1 N N N N N N 4.648  -11.249 12.039 5.114  -0.989 2.840  H21 A1L68 55 
A1L68 H22 H22 H 0 1 N N N N N N 5.156  -12.926 11.644 6.419  0.108  2.329  H22 A1L68 56 
A1L68 H23 H23 H 0 1 N N N N N N 4.193  -11.976 10.461 4.896  0.773  2.965  H23 A1L68 57 
A1L68 H24 H24 H 0 1 N N N N N N 4.306  -13.630 13.664 4.713  2.152  0.979  H24 A1L68 58 
A1L68 H25 H25 H 0 1 N N N N N N 3.515  -12.100 14.172 6.158  1.459  0.220  H25 A1L68 59 
A1L68 H26 H26 H 0 1 N N N N N N 1.369  -13.219 14.351 4.616  2.491  -1.441 H26 A1L68 60 
A1L68 H27 H27 H 0 1 N N N N N N 2.602  -14.077 15.335 4.847  0.764  -1.742 H27 A1L68 61 
A1L68 H28 H28 H 0 1 N N N N N N 1.004  -15.999 15.364 1.274  1.161  -2.368 H28 A1L68 62 
A1L68 H29 H29 H 0 1 N N N N N N -0.120 -15.099 14.291 2.582  2.263  -2.860 H29 A1L68 63 
A1L68 H30 H30 H 0 1 N N N N N N 0.459  -16.732 13.817 2.813  0.502  -2.974 H30 A1L68 64 
A1L68 H31 H31 H 0 1 N N N N N N 3.427  -16.317 14.647 2.613  2.350  0.885  H31 A1L68 65 
A1L68 H32 H32 H 0 1 N N N N N N 3.943  -15.722 13.033 2.569  3.367  -0.565 H32 A1L68 66 
A1L68 H33 H33 H 0 1 N N N N N N 1.873  -17.907 13.593 0.343  3.074  0.489  H33 A1L68 67 
A1L68 H34 H34 H 0 1 N N N N N N 3.545  -18.157 12.987 0.393  2.555  -1.183 H34 A1L68 68 
A1L68 H35 H35 H 0 1 N N N N N N 3.910  -16.154 10.961 1.344  1.202  2.136  H35 A1L68 69 
A1L68 H36 H36 H 0 1 N N N N N N 4.121  -17.922 10.725 -0.360 1.709  2.226  H36 A1L68 70 
A1L68 H37 H37 H 0 1 N N N N N N 3.107  -16.978 9.582  0.054  -0.022 2.219  H37 A1L68 71 
A1L68 H38 H38 H 0 1 N N N N N N 0.806  -19.256 13.079 -2.373 0.833  -1.908 H38 A1L68 72 
A1L68 H39 H39 H 0 1 N N N N N N -0.417 -18.310 12.164 -0.891 1.818  -1.924 H39 A1L68 73 
A1L68 H40 H40 H 0 1 N N N N N N -0.130 -20.037 11.760 -0.784 0.047  -2.062 H40 A1L68 74 
A1L68 H41 H41 H 0 1 N N N N N N 2.810  -20.058 11.994 -1.974 1.873  1.639  H41 A1L68 75 
A1L68 H42 H42 H 0 1 N N N N N N 3.295  -19.489 10.360 -1.829 2.814  0.142  H42 A1L68 76 
A1L68 H43 H43 H 0 1 N N N N N N 0.980  -21.386 10.967 -4.117 2.415  0.706  H43 A1L68 77 
A1L68 H44 H44 H 0 1 N N N N N N 2.604  -21.874 10.374 -3.758 1.551  -0.800 H44 A1L68 78 
A1L68 H45 H45 H 0 1 N N N N N N 2.280  -20.483 8.386  -3.721 0.282  1.970  H45 A1L68 79 
A1L68 H46 H46 H 0 1 N N N N N N -0.175 -10.691 12.035 7.193  -2.310 -0.868 H46 A1L68 80 
# 
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 
A1L68 O1  C4  SING N N 1  
A1L68 C4  C11 SING N N 2  
A1L68 C4  C2  SING N N 3  
A1L68 C11 C12 SING N N 4  
A1L68 C14 C13 SING N N 5  
A1L68 C1  C2  SING N N 6  
A1L68 C12 C13 SING N N 7  
A1L68 C2  C42 SING N N 8  
A1L68 C2  C3  SING N N 9  
A1L68 C13 C42 SING N N 10 
A1L68 C13 C15 SING N N 11 
A1L68 C42 C41 SING N N 12 
A1L68 O7  C16 DOUB N N 13 
A1L68 C15 C16 SING N N 14 
A1L68 C15 C38 SING N N 15 
A1L68 C16 C17 SING N N 16 
A1L68 C41 C40 SING N N 17 
A1L68 C17 C18 DOUB N N 18 
A1L68 C37 C36 SING N N 19 
A1L68 C40 C38 SING N N 20 
A1L68 C38 C36 SING N N 21 
A1L68 C38 C39 SING N N 22 
A1L68 C18 C36 SING N N 23 
A1L68 C18 C19 SING N N 24 
A1L68 C20 C19 SING N N 25 
A1L68 C20 C21 SING N N 26 
A1L68 O8  C23 DOUB N N 27 
A1L68 C36 C35 SING N N 28 
A1L68 C22 C21 SING N N 29 
A1L68 C23 C21 SING N N 30 
A1L68 C23 S1  SING N N 31 
A1L68 C19 C32 SING N N 32 
A1L68 C21 C30 SING N N 33 
A1L68 C35 C34 SING N N 34 
A1L68 C32 C34 SING N N 35 
A1L68 C32 C31 SING N N 36 
A1L68 C32 C33 SING N N 37 
A1L68 C30 C31 SING N N 38 
A1L68 C1  H1  SING N N 39 
A1L68 C1  H2  SING N N 40 
A1L68 C1  H3  SING N N 41 
A1L68 C3  H4  SING N N 42 
A1L68 C3  H5  SING N N 43 
A1L68 C3  H6  SING N N 44 
A1L68 C4  H7  SING N N 45 
A1L68 O1  H8  SING N N 46 
A1L68 C11 H9  SING N N 47 
A1L68 C11 H10 SING N N 48 
A1L68 C12 H11 SING N N 49 
A1L68 C12 H12 SING N N 50 
A1L68 C14 H13 SING N N 51 
A1L68 C14 H14 SING N N 52 
A1L68 C14 H15 SING N N 53 
A1L68 C15 H16 SING N N 54 
A1L68 C17 H17 SING N N 55 
A1L68 C19 H18 SING N N 56 
A1L68 C20 H19 SING N N 57 
A1L68 C20 H20 SING N N 58 
A1L68 C22 H21 SING N N 59 
A1L68 C22 H22 SING N N 60 
A1L68 C22 H23 SING N N 61 
A1L68 C30 H24 SING N N 62 
A1L68 C30 H25 SING N N 63 
A1L68 C31 H26 SING N N 64 
A1L68 C31 H27 SING N N 65 
A1L68 C33 H28 SING N N 66 
A1L68 C33 H29 SING N N 67 
A1L68 C33 H30 SING N N 68 
A1L68 C34 H31 SING N N 69 
A1L68 C34 H32 SING N N 70 
A1L68 C35 H33 SING N N 71 
A1L68 C35 H34 SING N N 72 
A1L68 C37 H35 SING N N 73 
A1L68 C37 H36 SING N N 74 
A1L68 C37 H37 SING N N 75 
A1L68 C39 H38 SING N N 76 
A1L68 C39 H39 SING N N 77 
A1L68 C39 H40 SING N N 78 
A1L68 C40 H41 SING N N 79 
A1L68 C40 H42 SING N N 80 
A1L68 C41 H43 SING N N 81 
A1L68 C41 H44 SING N N 82 
A1L68 C42 H45 SING N N 83 
A1L68 S1  H46 SING N N 84 
# 
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 
A1L68 InChI            InChI                1.06  "InChI=1S/C30H46O3S/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21-23,32H,8-15,17H2,1-7H3,(H,33,34)/t19-,21-,22-,23+,26+,27-,28+,29+,30+/m0/s1" 
A1L68 InChIKey         InChI                1.06  SOGZTSGQAUOWBG-ZEYMVYSOSA-N                                                                                                                                                                                             
A1L68 SMILES_CANONICAL CACTVS               3.385 "CC1(C)[C@@H](O)CC[C@]2(C)[C@H]1CC[C@]3(C)[C@@H]2C(=O)C=C4[C@@H]5C[C@](C)(CC[C@]5(C)CC[C@@]34C)C(S)=O"                                                                                                                  
A1L68 SMILES           CACTVS               3.385 "CC1(C)[CH](O)CC[C]2(C)[CH]1CC[C]3(C)[CH]2C(=O)C=C4[CH]5C[C](C)(CC[C]5(C)CC[C]34C)C(S)=O"                                                                                                                               
A1L68 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@]12CC[C@](C[C@H]1C3=CC(=O)[C@@H]4[C@@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O)C)(C)C(=O)S"                                                                                                               
A1L68 SMILES           "OpenEye OEToolkits" 2.0.7 "CC1(C2CCC3(C(C2(CCC1O)C)C(=O)C=C4C3(CCC5(C4CC(CC5)(C)C(=O)S)C)C)C)C"                                                                                                                                                   
# 
_pdbx_chem_comp_identifier.comp_id           A1L68 
_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~{S},4~{a}~{S},6~{a}~{R},6~{a}~{S},6~{b}~{R},8~{a}~{R},10~{S},12~{a}~{R},14~{b}~{R})-2,4~{a},6~{a},6~{b},9,9,12~{a}-heptamethyl-10-oxidanyl-13-oxidanylidene-3,4,5,6,6~{a},7,8,8~{a},10,11,12,14~{b}-dodecahydro-1~{H}-picene-2-carbothioic S-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 
A1L68 "Create component" 2024-12-26 PDBJ 
A1L68 "Initial release"  2025-11-26 RCSB 
# 
