data_A1LWB
# 
_chem_comp.id                                    A1LWB 
_chem_comp.name                                  " 4-farnesyl-3,5-dihydroxy-6-methylphthalide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C24 H32 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "4-methyl-5,7-bis(oxidanyl)-6-[(2~{E},6~{E})-3,7,11-trimethyldodeca-2,6,10-trienyl]-3~{H}-2-benzofuran-1-one" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-01-15 
_chem_comp.pdbx_modified_date                    2024-08-23 
_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                        384.508 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1LWB 
_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        8XTE 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
A1LWB C7  C1  C 0 1 N N N N N N -14.262 80.524 -3.997 5.551   2.200  0.483  C7  A1LWB 1  
A1LWB C8  C2  C 0 1 N N N N N N -16.419 79.702 -3.972 4.874   1.431  -1.553 C8  A1LWB 2  
A1LWB C9  C3  C 0 1 N N N N N N -15.963 77.577 0.665  2.067   -2.388 0.406  C9  A1LWB 3  
A1LWB O1  O1  O 0 1 N N N N N N -17.538 78.104 -1.602 3.013   -1.001 -1.864 O1  A1LWB 4  
A1LWB C1  C4  C 0 1 Y N N N N N -15.441 78.332 -0.544 2.978   -1.193 0.505  C1  A1LWB 5  
A1LWB C5  C5  C 0 1 Y N N N N N -15.778 79.314 -2.718 4.258   0.559  -0.545 C5  A1LWB 6  
A1LWB C6  C6  C 0 1 Y N N N N N -16.272 78.585 -1.635 3.409   -0.554 -0.646 C6  A1LWB 7  
A1LWB C4  C7  C 0 1 Y N N N N N -14.486 79.791 -2.715 4.657   1.008  0.721  C4  A1LWB 8  
A1LWB O4  O2  O 0 1 N N N N N N -17.523 79.482 -4.397 4.730   1.313  -2.754 O4  A1LWB 9  
A1LWB C3  C8  C 0 1 Y N N N N N -13.642 79.567 -1.646 4.227   0.373  1.846  C3  A1LWB 10 
A1LWB O3  O3  O 0 1 N N N N N N -15.524 80.435 -4.693 5.620   2.378  -0.958 O3  A1LWB 11 
A1LWB C2  C9  C 0 1 Y N N N N N -14.136 78.837 -0.558 3.385   -0.732 1.749  C2  A1LWB 12 
A1LWB C10 C10 C 0 1 N N N N N N -15.731 76.093 0.686  0.632   -1.929 0.425  C10 A1LWB 13 
A1LWB C11 C11 C 0 1 N N N N N N -15.297 75.381 1.717  -0.172  -2.249 -0.559 C11 A1LWB 14 
A1LWB C12 C12 C 0 1 N N N N N N -15.305 73.880 1.713  -1.632  -1.880 -0.490 C12 A1LWB 15 
A1LWB C13 C13 C 0 1 N N N N N N -15.882 73.241 0.466  -1.857  -0.555 -1.221 C13 A1LWB 16 
A1LWB C14 C14 C 0 1 N N N N N N -15.855 71.749 0.610  -3.317  -0.186 -1.153 C14 A1LWB 17 
A1LWB C15 C15 C 0 1 N N N N N N -14.774 76.013 2.973  0.363   -2.987 -1.759 C15 A1LWB 18 
A1LWB C16 C16 C 0 1 N N N N N N -12.230 80.088 -1.640 4.664   0.868  3.200  C16 A1LWB 19 
A1LWB C17 C17 C 0 1 N N N N N N -15.226 70.851 -0.142 -3.682  0.937  -0.586 C17 A1LWB 20 
A1LWB C18 C18 C 0 1 N N N N N N -15.105 69.421 0.304  -5.120  1.384  -0.658 C18 A1LWB 21 
A1LWB C19 C19 C 0 1 N N N N N N -14.604 71.163 -1.471 -2.666  1.781  0.139  C19 A1LWB 22 
A1LWB C20 C20 C 0 1 N N N N N N -15.782 68.429 -0.620 -5.859  0.932  0.603  C20 A1LWB 23 
A1LWB C21 C21 C 0 1 N N N N N N -15.854 67.055 -0.024 -7.296  1.379  0.530  C21 A1LWB 24 
A1LWB C22 C22 C 0 1 N N N N N N -15.226 65.955 -0.412 -8.258  0.491  0.498  C22 A1LWB 25 
A1LWB C23 C23 C 0 1 N N N N N N -15.437 64.626 0.250  -7.926  -0.979 0.476  C23 A1LWB 26 
A1LWB C24 C24 C 0 1 N N N N N N -14.240 65.941 -1.542 -9.697  0.938  0.482  C24 A1LWB 27 
A1LWB O2  O4  O 0 1 N N N N N N -13.313 78.611 0.506  2.961   -1.360 2.874  O2  A1LWB 28 
A1LWB H3  H1  H 0 1 N N N N N N -13.999 81.574 -3.803 5.123   3.087  0.950  H3  A1LWB 29 
A1LWB H4  H2  H 0 1 N N N N N N -13.462 80.048 -4.582 6.546   2.008  0.885  H4  A1LWB 30 
A1LWB H6  H3  H 0 1 N N N N N N -15.481 78.002 1.557  2.265   -2.921 -0.524 H6  A1LWB 31 
A1LWB H5  H4  H 0 1 N N N N N N -17.049 77.745 0.720  2.247   -3.053 1.251  H5  A1LWB 32 
A1LWB H1  H5  H 0 1 N N N N N N -17.990 78.347 -2.401 2.194   -0.598 -2.184 H1  A1LWB 33 
A1LWB H7  H6  H 0 1 N N N N N N -15.938 75.554 -0.227 0.265   -1.336 1.250  H7  A1LWB 34 
A1LWB H9  H7  H 0 1 N N N N N N -14.267 73.534 1.823  -2.227  -2.662 -0.962 H9  A1LWB 35 
A1LWB H8  H8  H 0 1 N N N N N N -15.898 73.541 2.575  -1.931  -1.776 0.553  H8  A1LWB 36 
A1LWB H10 H9  H 0 1 N N N N N N -16.920 73.577 0.329  -1.262  0.226  -0.749 H10 A1LWB 37 
A1LWB H11 H10 H 0 1 N N N N N N -15.283 73.536 -0.408 -1.558  -0.660 -2.264 H11 A1LWB 38 
A1LWB H12 H11 H 0 1 N N N N N N -16.424 71.349 1.437  -4.061  -0.847 -1.571 H12 A1LWB 39 
A1LWB H15 H12 H 0 1 N N N N N N -14.474 75.227 3.682  0.368   -4.057 -1.555 H15 A1LWB 40 
A1LWB H13 H13 H 0 1 N N N N N N -13.903 76.641 2.732  -0.271  -2.783 -2.622 H13 A1LWB 41 
A1LWB H14 H14 H 0 1 N N N N N N -15.561 76.635 3.426  1.379   -2.652 -1.967 H14 A1LWB 42 
A1LWB H17 H15 H 0 1 N N N N N N -11.559 79.336 -2.080 3.951   1.608  3.565  H17 A1LWB 43 
A1LWB H18 H16 H 0 1 N N N N N N -12.179 81.015 -2.230 4.706   0.030  3.897  H18 A1LWB 44 
A1LWB H16 H17 H 0 1 N N N N N N -11.920 80.295 -0.605 5.651   1.323  3.120  H16 A1LWB 45 
A1LWB H20 H18 H 0 1 N N N N N N -14.037 69.166 0.363  -5.158  2.471  -0.732 H20 A1LWB 46 
A1LWB H19 H19 H 0 1 N N N N N N -15.559 69.330 1.302  -5.594  0.944  -1.535 H19 A1LWB 47 
A1LWB H23 H20 H 0 1 N N N N N N -14.149 70.252 -1.887 -2.155  2.427  -0.575 H23 A1LWB 48 
A1LWB H21 H21 H 0 1 N N N N N N -15.377 71.534 -2.160 -3.169  2.394  0.887  H21 A1LWB 49 
A1LWB H22 H22 H 0 1 N N N N N N -13.829 71.933 -1.341 -1.939  1.134  0.629  H22 A1LWB 50 
A1LWB H24 H23 H 0 1 N N N N N N -16.804 68.779 -0.827 -5.820  -0.155 0.676  H24 A1LWB 51 
A1LWB H25 H24 H 0 1 N N N N N N -15.214 68.377 -1.561 -5.385  1.372  1.480  H25 A1LWB 52 
A1LWB H26 H25 H 0 1 N N N N N N -16.502 66.948 0.833  -7.533  2.433  0.505  H26 A1LWB 53 
A1LWB H29 H26 H 0 1 N N N N N N -14.811 63.867 -0.242 -7.768  -1.331 1.495  H29 A1LWB 54 
A1LWB H28 H27 H 0 1 N N N N N N -15.159 64.697 1.312  -8.750  -1.531 0.024  H28 A1LWB 55 
A1LWB H27 H28 H 0 1 N N N N N N -16.496 64.339 0.166  -7.019  -1.138 -0.108 H27 A1LWB 56 
A1LWB H32 H29 H 0 1 N N N N N N -13.852 64.921 -1.678 -9.739  2.027  0.502  H32 A1LWB 57 
A1LWB H30 H30 H 0 1 N N N N N N -14.737 66.270 -2.466 -10.182 0.572  -0.423 H30 A1LWB 58 
A1LWB H31 H31 H 0 1 N N N N N N -13.408 66.622 -1.311 -10.211 0.539  1.357  H31 A1LWB 59 
A1LWB H2  H32 H 0 1 N N N N N N -12.468 79.015 0.345  3.541   -2.076 3.168  H2  A1LWB 60 
# 
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 
A1LWB C1  C2  DOUB Y N 1  
A1LWB C1  C6  SING Y N 2  
A1LWB C1  C9  SING N N 3  
A1LWB C2  C3  SING Y N 4  
A1LWB C2  O2  SING N N 5  
A1LWB C3  C4  DOUB Y N 6  
A1LWB C3  C16 SING N N 7  
A1LWB C4  C5  SING Y N 8  
A1LWB C4  C7  SING N N 9  
A1LWB C5  C6  DOUB Y N 10 
A1LWB C5  C8  SING N N 11 
A1LWB C6  O1  SING N N 12 
A1LWB C7  O3  SING N N 13 
A1LWB O3  C8  SING N N 14 
A1LWB C8  O4  DOUB N N 15 
A1LWB C9  C10 SING N N 16 
A1LWB C10 C11 DOUB N E 17 
A1LWB C11 C12 SING N N 18 
A1LWB C11 C15 SING N N 19 
A1LWB C12 C13 SING N N 20 
A1LWB C13 C14 SING N N 21 
A1LWB C14 C17 DOUB N E 22 
A1LWB C17 C18 SING N N 23 
A1LWB C17 C19 SING N N 24 
A1LWB C18 C20 SING N N 25 
A1LWB C20 C21 SING N N 26 
A1LWB C21 C22 DOUB N N 27 
A1LWB C22 C23 SING N N 28 
A1LWB C22 C24 SING N N 29 
A1LWB C7  H3  SING N N 30 
A1LWB C7  H4  SING N N 31 
A1LWB C9  H6  SING N N 32 
A1LWB C9  H5  SING N N 33 
A1LWB O1  H1  SING N N 34 
A1LWB C10 H7  SING N N 35 
A1LWB C12 H9  SING N N 36 
A1LWB C12 H8  SING N N 37 
A1LWB C13 H10 SING N N 38 
A1LWB C13 H11 SING N N 39 
A1LWB C14 H12 SING N N 40 
A1LWB C15 H15 SING N N 41 
A1LWB C15 H13 SING N N 42 
A1LWB C15 H14 SING N N 43 
A1LWB C16 H17 SING N N 44 
A1LWB C16 H18 SING N N 45 
A1LWB C16 H16 SING N N 46 
A1LWB C18 H20 SING N N 47 
A1LWB C18 H19 SING N N 48 
A1LWB C19 H23 SING N N 49 
A1LWB C19 H21 SING N N 50 
A1LWB C19 H22 SING N N 51 
A1LWB C20 H24 SING N N 52 
A1LWB C20 H25 SING N N 53 
A1LWB C21 H26 SING N N 54 
A1LWB C23 H29 SING N N 55 
A1LWB C23 H28 SING N N 56 
A1LWB C23 H27 SING N N 57 
A1LWB C24 H32 SING N N 58 
A1LWB C24 H30 SING N N 59 
A1LWB C24 H31 SING N N 60 
A1LWB O2  H2  SING N N 61 
# 
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 
A1LWB InChI            InChI                1.06  "InChI=1S/C24H32O4/c1-15(2)8-6-9-16(3)10-7-11-17(4)12-13-19-22(25)18(5)20-14-28-24(27)21(20)23(19)26/h8,10,12,25-26H,6-7,9,11,13-14H2,1-5H3" 
A1LWB InChIKey         InChI                1.06  HKULYCOWDDIJCV-UHFFFAOYSA-N                                                                                                                  
A1LWB SMILES_CANONICAL CACTVS               3.385 "CC(C)=CCC/C(C)=C/CC/C(C)=C/Cc1c(O)c(C)c2COC(=O)c2c1O"                                                                                       
A1LWB SMILES           CACTVS               3.385 "CC(C)=CCCC(C)=CCCC(C)=CCc1c(O)c(C)c2COC(=O)c2c1O"                                                                                           
A1LWB SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1c2c(c(c(c1O)C/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)O)C(=O)OC2"                                                                                   
A1LWB SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1c2c(c(c(c1O)CC=C(C)CCC=C(C)CCC=C(C)C)O)C(=O)OC2"                                                                                         
# 
_pdbx_chem_comp_identifier.comp_id           A1LWB 
_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-methyl-5,7-bis(oxidanyl)-6-[(2~{E},6~{E})-3,7,11-trimethyldodeca-2,6,10-trienyl]-3~{H}-2-benzofuran-1-one" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1LWB "Create component" 2024-01-15 PDBJ 
A1LWB "Initial release"  2024-08-28 RCSB 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1LWB 
_pdbx_chem_comp_synonyms.name         "4-methyl-5,7-bis(oxidanyl)-6-[(2~{E},6~{E})-3,7,11-trimethyldodeca-2,6,10-trienyl]-3~{H}-2-benzofuran-1-one" 
_pdbx_chem_comp_synonyms.provenance   PDB 
_pdbx_chem_comp_synonyms.type         ? 
# 
