data_A1L6Z
# 
_chem_comp.id                                    A1L6Z 
_chem_comp.name                                  "(4~{a}~{S},5~{S},5~{a}~{R},6~{S},8~{a}~{R},9~{S},9~{a}~{S})-3,6,9-trimethyl-5-[(1~{S},2~{R})-2-methyl-4-(3-methylfuran-2-yl)-1-oxidanyl-butyl]-3,4,5~{a},6,7,8,8~{a},9-octahydro-2~{H}-cyclopenta[g]chromene-4~{a},5,9~{a}-triol" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C25 H40 O6" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-12-19 
_chem_comp.pdbx_modified_date                    2025-08-01 
_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                        436.582 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1L6Z 
_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        9L3E 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
_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 
A1L6Z C4  C1  C 0 1 N N S N N N 50.890 -10.221 -29.187 -2.211 2.839  0.620  C4  A1L6Z 1  
A1L6Z C5  C2  C 0 1 N N N N N N 51.040 -10.869 -27.841 -3.710 3.239  0.602  C5  A1L6Z 2  
A1L6Z C6  C3  C 0 1 N N N N N N 52.137 -11.898 -28.132 -4.403 2.224  -0.350 C6  A1L6Z 3  
A1L6Z C7  C4  C 0 1 N N R N N N 52.019 -12.179 -29.644 -3.553 0.967  -0.138 C7  A1L6Z 4  
A1L6Z C8  C5  C 0 1 N N S N N N 51.685 -13.566 -30.082 -3.632 -0.084 -1.228 C8  A1L6Z 5  
A1L6Z C13 C6  C 0 1 N N R N N N 52.515 -12.483 -34.102 -0.961 -2.876 0.774  C13 A1L6Z 6  
A1L6Z C15 C7  C 0 1 N N N N N N 51.261 -12.587 -33.721 -0.351 -1.869 -0.178 C15 A1L6Z 7  
A1L6Z C20 C8  C 0 1 N N S N N N 49.459 -10.845 -32.243 0.243  1.015  0.429  C20 A1L6Z 8  
A1L6Z C22 C9  C 0 1 N N R N N N 49.308 -9.636  -33.168 1.240  -0.131 0.250  C22 A1L6Z 9  
A1L6Z C24 C10 C 0 1 N N N N N N 49.889 -8.364  -32.550 2.629  0.441  -0.037 C24 A1L6Z 10 
A1L6Z C26 C11 C 0 1 Y N N N N N 48.539 -7.360  -34.395 4.968  -0.139 -0.622 C26 A1L6Z 11 
A1L6Z C28 C12 C 0 1 Y N N N N N 46.558 -8.003  -34.911 6.691  0.683  -1.702 C28 A1L6Z 12 
A1L6Z O1  O1  O 0 1 N N N N N N 51.627 -10.374 -32.090 -1.618 0.087  1.667  O1  A1L6Z 13 
A1L6Z C2  C13 C 0 1 N N S N N N 50.668 -11.310 -31.655 -1.186 0.466  0.361  C2  A1L6Z 14 
A1L6Z C3  C14 C 0 1 N N R N N N 50.786 -11.436 -30.113 -2.113 1.545  -0.177 C3  A1L6Z 15 
A1L6Z C9  C15 C 0 1 N N S N N N 51.967 -13.607 -31.594 -2.672 -1.217 -0.837 C9  A1L6Z 16 
A1L6Z O10 O2  O 0 1 N N N N N N 51.912 -14.893 -32.091 -2.660 -2.195 -1.882 O10 A1L6Z 17 
A1L6Z O11 O3  O 0 1 N N N N N N 53.300 -13.181 -31.944 -3.133 -1.828 0.371  O11 A1L6Z 18 
A1L6Z C12 C16 C 0 1 N N N N N N 53.575 -13.209 -33.349 -2.465 -3.049 0.668  C12 A1L6Z 19 
A1L6Z C14 C17 C 0 1 N N N N N N 52.988 -11.563 -35.197 -0.557 -2.576 2.222  C14 A1L6Z 20 
A1L6Z C16 C18 C 0 1 N N S N N N 50.913 -12.692 -32.260 -1.248 -0.721 -0.608 C16 A1L6Z 21 
A1L6Z O17 O4  O 0 1 N N N N N N 49.670 -13.462 -32.114 -0.758 -0.253 -1.883 O17 A1L6Z 22 
A1L6Z C18 C19 C 0 1 N N N N N N 52.371 -14.638 -29.250 -5.060 -0.625 -1.334 C18 A1L6Z 23 
A1L6Z C19 C20 C 0 1 N N N N N N 49.816 -9.135  -29.236 -1.386 3.946  -0.046 C19 A1L6Z 24 
A1L6Z O21 O5  O 0 1 N N N N N N 48.588 -10.569 -31.148 0.454  1.636  1.699  O21 A1L6Z 25 
A1L6Z C23 C21 C 0 1 N N N N N N 49.870 -9.880  -34.559 1.287  -0.970 1.528  C23 A1L6Z 26 
A1L6Z C25 C22 C 0 1 N N N N N N 49.595 -7.127  -33.366 3.599  -0.703 -0.339 C25 A1L6Z 27 
A1L6Z O27 O6  O 0 1 Y N N N N N 47.397 -7.859  -33.873 5.434  0.226  -1.827 O27 A1L6Z 28 
A1L6Z C29 C23 C 0 1 Y N N N N N 47.118 -7.620  -36.055 7.037  0.623  -0.404 C29 A1L6Z 29 
A1L6Z C30 C24 C 0 1 Y N N N N N 48.416 -7.196  -35.742 5.928  0.090  0.292  C30 A1L6Z 30 
A1L6Z C31 C25 C 0 1 N N N N N N 49.400 -6.712  -36.746 5.837  -0.167 1.774  C31 A1L6Z 31 
A1L6Z H1  H1  H 0 1 N N N N N N 51.847 -9.730  -29.417 -1.878 2.689  1.646  H1  A1L6Z 32 
A1L6Z H2  H2  H 0 1 N N N N N N 51.358 -10.144 -27.077 -4.130 3.161  1.603  H2  A1L6Z 33 
A1L6Z H3  H3  H 0 1 N N N N N N 50.106 -11.354 -27.520 -3.823 4.251  0.218  H3  A1L6Z 34 
A1L6Z H4  H4  H 0 1 N N N N N N 51.970 -12.818 -27.552 -5.435 2.056  -0.048 H4  A1L6Z 35 
A1L6Z H5  H5  H 0 1 N N N N N N 53.128 -11.487 -27.890 -4.347 2.562  -1.383 H5  A1L6Z 36 
A1L6Z H6  H6  H 0 1 N N N N N N 52.913 -11.809 -30.167 -3.769 0.526  0.834  H6  A1L6Z 37 
A1L6Z H7  H7  H 0 1 N N N N N N 50.601 -13.701 -29.954 -3.331 0.349  -2.183 H7  A1L6Z 38 
A1L6Z H8  H8  H 0 1 N N N N N N 52.405 -13.317 -34.810 -0.507 -3.867 0.531  H8  A1L6Z 39 
A1L6Z H9  H9  H 0 1 N N N N N N 50.740 -11.698 -34.106 0.582  -1.488 0.256  H9  A1L6Z 40 
A1L6Z H10 H10 H 0 1 N N N N N N 50.858 -13.488 -34.207 -0.037 -2.410 -1.095 H10 A1L6Z 41 
A1L6Z H11 H11 H 0 1 N N N N N N 49.023 -11.694 -32.790 0.388  1.750  -0.363 H11 A1L6Z 42 
A1L6Z H12 H12 H 0 1 N N N N N N 48.228 -9.464  -33.288 0.926  -0.758 -0.585 H12 A1L6Z 43 
A1L6Z H13 H13 H 0 1 N N N N N N 50.980 -8.480  -32.469 2.577  1.110  -0.896 H13 A1L6Z 44 
A1L6Z H14 H14 H 0 1 N N N N N N 49.458 -8.233  -31.546 2.981  0.995  0.834  H14 A1L6Z 45 
A1L6Z H15 H15 H 0 1 N N N N N N 45.551 -8.384  -34.827 7.314  1.045  -2.506 H15 A1L6Z 46 
A1L6Z H16 H16 H 0 1 N N N N N N 51.446 -9.528  -31.697 -2.115 0.774  2.132  H16 A1L6Z 47 
A1L6Z H17 H17 H 0 1 N N N N N N 49.914 -12.017 -29.778 -1.840 1.775  -1.209 H17 A1L6Z 48 
A1L6Z H18 H18 H 0 1 N N N N N N 52.570 -15.427 -31.662 -3.524 -2.594 -2.057 H18 A1L6Z 49 
A1L6Z H19 H19 H 0 1 N N N N N N 53.610 -14.254 -33.690 -2.701 -3.790 -0.103 H19 A1L6Z 50 
A1L6Z H20 H20 H 0 1 N N N N N N 54.547 -12.729 -33.537 -2.852 -3.435 1.622  H20 A1L6Z 51 
A1L6Z H21 H21 H 0 1 N N N N N N 54.076 -11.666 -35.319 -0.971 -1.613 2.522  H21 A1L6Z 52 
A1L6Z H22 H22 H 0 1 N N N N N N 52.487 -11.828 -36.140 -0.944 -3.357 2.876  H22 A1L6Z 53 
A1L6Z H23 H23 H 0 1 N N N N N N 52.746 -10.523 -34.932 0.530  -2.543 2.297  H23 A1L6Z 54 
A1L6Z H24 H24 H 0 1 N N N N N N 49.446 -13.531 -31.193 -0.766 -0.925 -2.578 H24 A1L6Z 55 
A1L6Z H25 H25 H 0 1 N N N N N N 52.099 -14.512 -28.192 -5.741 0.191  -1.574 H25 A1L6Z 56 
A1L6Z H26 H26 H 0 1 N N N N N N 52.049 -15.632 -29.595 -5.105 -1.379 -2.120 H26 A1L6Z 57 
A1L6Z H27 H27 H 0 1 N N N N N N 53.462 -14.546 -29.361 -5.350 -1.073 -0.384 H27 A1L6Z 58 
A1L6Z H28 H28 H 0 1 N N N N N N 50.056 -8.348  -28.506 -1.502 4.873  0.514  H28 A1L6Z 59 
A1L6Z H29 H29 H 0 1 N N N N N N 49.780 -8.700  -30.246 -0.335 3.658  -0.058 H29 A1L6Z 60 
A1L6Z H30 H30 H 0 1 N N N N N N 48.838 -9.575  -28.992 -1.734 4.093  -1.069 H30 A1L6Z 61 
A1L6Z H31 H31 H 0 1 N N N N N N 48.627 -11.284 -30.523 0.341  1.039  2.452  H31 A1L6Z 62 
A1L6Z H32 H32 H 0 1 N N N N N N 49.434 -10.800 -34.975 2.073  -0.592 2.182  H32 A1L6Z 63 
A1L6Z H33 H33 H 0 1 N N N N N N 49.620 -9.029  -35.210 0.327  -0.908 2.040  H33 A1L6Z 64 
A1L6Z H34 H34 H 0 1 N N N N N N 50.963 -9.987  -34.499 1.496  -2.009 1.273  H34 A1L6Z 65 
A1L6Z H35 H35 H 0 1 N N N N N N 50.519 -6.811  -33.873 3.652  -1.371 0.520  H35 A1L6Z 66 
A1L6Z H36 H36 H 0 1 N N N N N N 49.257 -6.329  -32.688 3.248  -1.257 -1.210 H36 A1L6Z 67 
A1L6Z H37 H37 H 0 1 N N N N N N 46.661 -7.633  -37.034 7.983  0.922  0.024  H37 A1L6Z 68 
A1L6Z H38 H38 H 0 1 N N N N N N 49.305 -5.622  -36.858 5.448  0.720  2.274  H38 A1L6Z 69 
A1L6Z H39 H39 H 0 1 N N N N N N 50.418 -6.959  -36.410 5.169  -1.009 1.957  H39 A1L6Z 70 
A1L6Z H40 H40 H 0 1 N N N N N N 49.206 -7.198  -37.714 6.828  -0.398 2.165  H40 A1L6Z 71 
# 
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 
A1L6Z C31 C30 SING N N 1  
A1L6Z C29 C30 SING Y N 2  
A1L6Z C29 C28 DOUB Y N 3  
A1L6Z C30 C26 DOUB Y N 4  
A1L6Z C14 C13 SING N N 5  
A1L6Z C28 O27 SING Y N 6  
A1L6Z C23 C22 SING N N 7  
A1L6Z C26 O27 SING Y N 8  
A1L6Z C26 C25 SING N N 9  
A1L6Z C13 C15 SING N N 10 
A1L6Z C13 C12 SING N N 11 
A1L6Z C15 C16 SING N N 12 
A1L6Z C25 C24 SING N N 13 
A1L6Z C12 O11 SING N N 14 
A1L6Z C22 C24 SING N N 15 
A1L6Z C22 C20 SING N N 16 
A1L6Z C16 O17 SING N N 17 
A1L6Z C16 C2  SING N N 18 
A1L6Z C16 C9  SING N N 19 
A1L6Z C20 C2  SING N N 20 
A1L6Z C20 O21 SING N N 21 
A1L6Z O10 C9  SING N N 22 
A1L6Z O1  C2  SING N N 23 
A1L6Z O11 C9  SING N N 24 
A1L6Z C2  C3  SING N N 25 
A1L6Z C9  C8  SING N N 26 
A1L6Z C3  C7  SING N N 27 
A1L6Z C3  C4  SING N N 28 
A1L6Z C8  C7  SING N N 29 
A1L6Z C8  C18 SING N N 30 
A1L6Z C7  C6  SING N N 31 
A1L6Z C19 C4  SING N N 32 
A1L6Z C4  C5  SING N N 33 
A1L6Z C6  C5  SING N N 34 
A1L6Z C4  H1  SING N N 35 
A1L6Z C5  H2  SING N N 36 
A1L6Z C5  H3  SING N N 37 
A1L6Z C6  H4  SING N N 38 
A1L6Z C6  H5  SING N N 39 
A1L6Z C7  H6  SING N N 40 
A1L6Z C8  H7  SING N N 41 
A1L6Z C13 H8  SING N N 42 
A1L6Z C15 H9  SING N N 43 
A1L6Z C15 H10 SING N N 44 
A1L6Z C20 H11 SING N N 45 
A1L6Z C22 H12 SING N N 46 
A1L6Z C24 H13 SING N N 47 
A1L6Z C24 H14 SING N N 48 
A1L6Z C28 H15 SING N N 49 
A1L6Z O1  H16 SING N N 50 
A1L6Z C3  H17 SING N N 51 
A1L6Z O10 H18 SING N N 52 
A1L6Z C12 H19 SING N N 53 
A1L6Z C12 H20 SING N N 54 
A1L6Z C14 H21 SING N N 55 
A1L6Z C14 H22 SING N N 56 
A1L6Z C14 H23 SING N N 57 
A1L6Z O17 H24 SING N N 58 
A1L6Z C18 H25 SING N N 59 
A1L6Z C18 H26 SING N N 60 
A1L6Z C18 H27 SING N N 61 
A1L6Z C19 H28 SING N N 62 
A1L6Z C19 H29 SING N N 63 
A1L6Z C19 H30 SING N N 64 
A1L6Z O21 H31 SING N N 65 
A1L6Z C23 H32 SING N N 66 
A1L6Z C23 H33 SING N N 67 
A1L6Z C23 H34 SING N N 68 
A1L6Z C25 H35 SING N N 69 
A1L6Z C25 H36 SING N N 70 
A1L6Z C29 H37 SING N N 71 
A1L6Z C31 H38 SING N N 72 
A1L6Z C31 H39 SING N N 73 
A1L6Z C31 H40 SING N N 74 
# 
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 
A1L6Z InChI            InChI                1.06  "InChI=1S/C25H40O6/c1-14-12-23(27)24(28,22(26)17(4)7-9-20-15(2)10-11-30-20)21-16(3)6-8-19(21)18(5)25(23,29)31-13-14/h10-11,14,16-19,21-22,26-29H,6-9,12-13H2,1-5H3/t14-,16+,17-,18+,19+,21-,22+,23+,24+,25+/m1/s1" 
A1L6Z InChIKey         InChI                1.06  NYTILQADEOYMMD-POWAAIPISA-N                                                                                                                                                                                        
A1L6Z SMILES_CANONICAL CACTVS               3.385 "C[C@H]1CO[C@@]2(O)[C@@H](C)[C@@H]3CC[C@H](C)[C@H]3[C@](O)([C@@H](O)[C@H](C)CCc4occc4C)[C@@]2(O)C1"                                                                                                                
A1L6Z SMILES           CACTVS               3.385 "C[CH]1CO[C]2(O)[CH](C)[CH]3CC[CH](C)[CH]3[C](O)([CH](O)[CH](C)CCc4occc4C)[C]2(O)C1"                                                                                                                               
A1L6Z SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1ccoc1CC[C@@H](C)[C@@H]([C@]2([C@@H]3[C@H](CC[C@H]3[C@@H]([C@]4([C@@]2(CC(CO4)C)O)O)C)C)O)O"                                                                                                                    
A1L6Z SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1ccoc1CCC(C)C(C2(C3C(CCC3C(C4(C2(CC(CO4)C)O)O)C)C)O)O"                                                                                                                                                          
# 
_pdbx_chem_comp_identifier.comp_id           A1L6Z 
_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        "(4~{a}~{S},5~{S},5~{a}~{R},6~{S},8~{a}~{R},9~{S},9~{a}~{S})-3,6,9-trimethyl-5-[(1~{S},2~{R})-2-methyl-4-(3-methylfuran-2-yl)-1-oxidanyl-butyl]-3,4,5~{a},6,7,8,8~{a},9-octahydro-2~{H}-cyclopenta[g]chromene-4~{a},5,9~{a}-triol" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1L6Z "Create component" 2024-12-19 PDBJ 
A1L6Z "Modify PCM"       2025-06-03 PDBJ 
A1L6Z "Initial release"  2025-08-06 RCSB 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1L6Z 
_pdbx_chem_comp_pcm.modified_residue_id                CYS 
_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               C20 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   SG 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
