data_A1LXC
# 
_chem_comp.id                                    A1LXC 
_chem_comp.name                                  "Salvianolic Acid B" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C36 H32 O16" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-01-31 
_chem_comp.pdbx_modified_date                    2025-11-12 
_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                        720.630 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1LXC 
_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        9LG0 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBC 
_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 
A1LXC C1  C1  C 0 1 Y N N N N N 7.494  21.851 34.006 -6.057 2.205  -2.381 C1  A1LXC 1  
A1LXC C10 C2  C 0 1 N N R N N N 4.844  25.980 35.225 -4.927 -1.980 0.111  C10 A1LXC 2  
A1LXC C11 C3  C 0 1 N N N N N N 3.732  26.961 34.886 -5.023 -3.332 0.770  C11 A1LXC 3  
A1LXC C15 C4  C 0 1 N N N N N N 5.719  26.828 37.265 -2.920 -0.957 0.889  C15 A1LXC 4  
A1LXC C17 C5  C 0 1 N N N N N N 7.011  27.154 38.011 -2.147 -0.062 1.822  C17 A1LXC 5  
A1LXC C18 C6  C 0 1 N N N N N N 6.770  27.609 39.432 -0.679 -0.025 1.393  C18 A1LXC 6  
A1LXC C19 C7  C 0 1 Y N N N N N 7.977  27.915 40.327 0.067  0.976  2.238  C19 A1LXC 7  
A1LXC C2  C8  C 0 1 Y N N N N N 6.158  21.924 33.671 -6.103 0.995  -3.055 C2  A1LXC 8  
A1LXC C20 C9  C 0 1 Y N N N N N 7.834  27.495 41.612 -0.570 1.595  3.299  C20 A1LXC 9  
A1LXC C21 C10 C 0 1 Y N N N N N 8.789  27.703 42.531 0.116  2.513  4.072  C21 A1LXC 10 
A1LXC C22 C11 C 0 1 Y N N N N N 9.954  28.337 42.190 1.438  2.812  3.791  C22 A1LXC 11 
A1LXC C23 C12 C 0 1 Y N N N N N 10.126 28.804 40.722 2.087  2.188  2.723  C23 A1LXC 12 
A1LXC C24 C13 C 0 1 Y N N N N N 9.293  28.643 39.910 1.383  1.270  1.956  C24 A1LXC 13 
A1LXC C25 C14 C 0 1 N N S N N N 9.611  29.160 38.675 2.328  0.776  0.877  C25 A1LXC 14 
A1LXC C26 C15 C 0 1 N N S N N N 10.807 30.064 38.976 3.464  1.824  0.941  C26 A1LXC 15 
A1LXC C29 C16 C 0 1 N N N N N N 10.032 28.031 37.633 2.843  -0.599 1.215  C29 A1LXC 16 
A1LXC C3  C17 C 0 1 Y N N N N N 5.530  23.158 33.651 -6.191 -0.189 -2.346 C3  A1LXC 17 
A1LXC C32 C18 C 0 1 N N R N N N 10.430 25.784 37.269 2.695  -2.978 1.211  C32 A1LXC 18 
A1LXC C33 C19 C 0 1 N N N N N N 11.676 25.706 36.397 2.134  -3.304 2.571  C33 A1LXC 19 
A1LXC C36 C20 C 0 1 N N N N N N 10.227 24.485 38.057 2.269  -4.055 0.211  C36 A1LXC 20 
A1LXC C37 C21 C 0 1 Y N N N N N 11.255 24.364 39.180 2.934  -3.799 -1.117 C37 A1LXC 21 
A1LXC C38 C22 C 0 1 Y N N N N N 11.050 24.998 40.399 4.176  -4.345 -1.382 C38 A1LXC 22 
A1LXC C39 C23 C 0 1 Y N N N N N 11.993 24.877 41.409 4.790  -4.114 -2.599 C39 A1LXC 23 
A1LXC C4  C24 C 0 1 Y N N N N N 6.234  24.306 33.971 -6.236 -0.169 -0.965 C4  A1LXC 24 
A1LXC C40 C25 C 0 1 Y N N N N N 13.134 24.117 41.202 4.161  -3.334 -3.556 C40 A1LXC 25 
A1LXC C41 C26 C 0 1 Y N N N N N 13.334 23.478 39.988 2.910  -2.786 -3.289 C41 A1LXC 26 
A1LXC C42 C27 C 0 1 Y N N N N N 12.396 23.601 38.974 2.298  -3.025 -2.069 C42 A1LXC 27 
A1LXC C45 C28 C 0 1 Y N N N N N 10.331 31.373 39.244 3.219  2.938  -0.044 C45 A1LXC 28 
A1LXC C46 C29 C 0 1 Y N N N N N 10.392 31.909 40.528 3.800  2.890  -1.298 C46 A1LXC 29 
A1LXC C47 C30 C 0 1 Y N N N N N 9.902  33.185 40.783 3.575  3.913  -2.205 C47 A1LXC 30 
A1LXC C48 C31 C 0 1 Y N N N N N 9.341  33.935 39.755 2.765  4.988  -1.850 C48 A1LXC 31 
A1LXC C49 C32 C 0 1 Y N N N N N 9.272  33.398 38.474 2.187  5.030  -0.592 C49 A1LXC 32 
A1LXC C5  C33 C 0 1 Y N N N N N 7.582  24.244 34.310 -6.191 1.035  -0.286 C5  A1LXC 33 
A1LXC C50 C34 C 0 1 Y N N N N N 9.764  32.123 38.219 2.410  4.003  0.306  C50 A1LXC 34 
A1LXC C6  C35 C 0 1 Y N N N N N 8.205  22.996 34.327 -6.096 2.224  -0.990 C6  A1LXC 35 
A1LXC C9  C36 C 0 1 N N N N N N 5.482  25.631 33.903 -6.334 -1.462 -0.197 C9  A1LXC 36 
A1LXC O12 O1  O 0 1 N N N N N N 2.807  26.652 34.069 -4.620 -3.484 1.898  O12 A1LXC 37 
A1LXC O13 O2  O 0 1 N N N N N N 3.759  28.075 35.452 -5.556 -4.367 0.102  O13 A1LXC 38 
A1LXC O14 O3  O 0 1 N N N N N N 5.810  26.724 35.884 -4.254 -1.053 1.003  O14 A1LXC 39 
A1LXC O16 O4  O 0 1 N N N N N N 4.687  26.657 37.829 -2.340 -1.589 0.039  O16 A1LXC 40 
A1LXC O27 O5  O 0 1 N N N N N N 11.372 29.503 40.310 3.370  2.318  2.284  O27 A1LXC 41 
A1LXC O28 O6  O 0 1 N N N N N N 10.981 28.576 43.112 2.106  3.716  4.556  O28 A1LXC 42 
A1LXC O30 O7  O 0 1 N N N N N N 9.880  28.186 36.460 3.843  -0.722 1.882  O30 A1LXC 43 
A1LXC O31 O8  O 0 1 N N N N N N 10.566 26.858 38.150 2.191  -1.687 0.776  O31 A1LXC 44 
A1LXC O34 O9  O 0 1 N N N N N N 12.584 26.564 36.522 2.542  -4.407 3.218  O34 A1LXC 45 
A1LXC O35 O10 O 0 1 N N N N N N 11.789 24.788 35.541 1.316  -2.573 3.078  O35 A1LXC 46 
A1LXC O43 O11 O 0 1 N N N N N N 14.092 23.976 42.214 4.764  -3.106 -4.753 O43 A1LXC 47 
A1LXC O44 O12 O 0 1 N N N N N N 14.493 22.716 39.790 2.288  -2.020 -4.225 O44 A1LXC 48 
A1LXC O51 O13 O 0 1 N N N N N N 9.964  33.745 42.069 4.146  3.868  -3.438 O51 A1LXC 49 
A1LXC O52 O14 O 0 1 N N N N N N 8.847  35.228 40.018 2.542  5.995  -2.736 O52 A1LXC 50 
A1LXC O7  O15 O 0 1 N N N N N N 9.558  22.872 34.668 -6.046 3.409  -0.324 O7  A1LXC 51 
A1LXC O8  O16 O 0 1 N N N N N N 8.130  20.601 34.023 -5.970 3.370  -3.077 O8  A1LXC 52 
A1LXC H1  H1  H 0 1 N N N N N N 4.481  25.098 35.772 -4.361 -2.067 -0.817 H1  A1LXC 53 
A1LXC H2  H2  H 0 1 N N N N N N 7.641  26.252 38.033 -2.562 0.946  1.785  H2  A1LXC 54 
A1LXC H3  H3  H 0 1 N N N N N N 7.536  27.955 37.470 -2.218 -0.447 2.839  H3  A1LXC 55 
A1LXC H4  H4  H 0 1 N N N N N N 6.166  28.527 39.379 -0.237 -1.012 1.525  H4  A1LXC 56 
A1LXC H5  H5  H 0 1 N N N N N N 6.191  26.818 39.930 -0.614 0.265  0.344  H5  A1LXC 57 
A1LXC H6  H6  H 0 1 N N N N N N 5.607  21.028 33.427 -6.069 0.976  -4.135 H6  A1LXC 58 
A1LXC H7  H7  H 0 1 N N N N N N 6.929  26.981 41.900 -1.601 1.362  3.523  H7  A1LXC 59 
A1LXC H8  H8  H 0 1 N N N N N N 8.638  27.368 43.547 -0.381 2.999  4.898  H8  A1LXC 60 
A1LXC H9  H9  H 0 1 N N N N N N 8.790  29.755 38.249 1.848  0.780  -0.102 H9  A1LXC 61 
A1LXC H10 H10 H 0 1 N N N N N N 11.559 30.026 38.174 4.431  1.355  0.760  H10 A1LXC 62 
A1LXC H11 H11 H 0 1 N N N N N N 4.486  23.225 33.384 -6.227 -1.131 -2.873 H11 A1LXC 63 
A1LXC H12 H12 H 0 1 N N N N N N 9.557  25.934 36.617 3.783  -2.943 1.265  H12 A1LXC 64 
A1LXC H13 H13 H 0 1 N N N N N N 9.216  24.481 38.492 2.566  -5.035 0.584  H13 A1LXC 65 
A1LXC H14 H14 H 0 1 N N N N N N 10.336 23.629 37.375 1.186  -4.027 0.087  H14 A1LXC 66 
A1LXC H15 H15 H 0 1 N N N N N N 10.157 25.584 40.560 4.668  -4.952 -0.637 H15 A1LXC 67 
A1LXC H16 H16 H 0 1 N N N N N N 11.839 25.374 42.355 5.761  -4.541 -2.803 H16 A1LXC 68 
A1LXC H17 H17 H 0 1 N N N N N N 12.553 23.105 38.028 1.325  -2.604 -1.861 H17 A1LXC 69 
A1LXC H18 H18 H 0 1 N N N N N N 10.823 31.330 41.331 4.428  2.055  -1.570 H18 A1LXC 70 
A1LXC H19 H19 H 0 1 N N N N N N 8.834  33.975 37.673 1.558  5.863  -0.314 H19 A1LXC 71 
A1LXC H20 H20 H 0 1 N N N N N N 8.133  25.140 34.554 -6.227 1.048  0.794  H20 A1LXC 72 
A1LXC H21 H21 H 0 1 N N N N N N 9.706  31.713 37.221 1.959  4.036  1.287  H21 A1LXC 73 
A1LXC H22 H22 H 0 1 N N N N N N 6.188  26.428 33.627 -6.870 -2.199 -0.794 H22 A1LXC 74 
A1LXC H23 H23 H 0 1 N N N N N N 4.696  25.556 33.137 -6.870 -1.290 0.737  H23 A1LXC 75 
A1LXC H24 H24 H 0 1 N N N N N N 3.014  28.592 35.170 -5.596 -5.215 0.566  H24 A1LXC 76 
A1LXC H25 H25 H 0 1 N N N N N N 10.730 28.234 43.962 2.561  3.328  5.316  H25 A1LXC 77 
A1LXC H26 H26 H 0 1 N N N N N N 13.281 26.381 35.903 2.153  -4.574 4.088  H26 A1LXC 78 
A1LXC H27 H27 H 0 1 N N N N N N 13.819 24.467 42.980 4.551  -3.761 -5.432 H27 A1LXC 79 
A1LXC H28 H28 H 0 1 N N N N N N 15.024 22.736 40.577 1.721  -2.519 -4.828 H28 A1LXC 80 
A1LXC H29 H29 H 0 1 N N N N N N 10.368 33.126 42.665 3.604  3.424  -4.106 H29 A1LXC 81 
A1LXC H30 H30 H 0 1 N N N N N N 8.973  35.435 40.937 1.771  5.856  -3.304 H30 A1LXC 82 
A1LXC H31 H31 H 0 1 N N N N N N 9.916  23.730 34.863 -6.913 3.803  -0.156 H31 A1LXC 83 
A1LXC H32 H32 H 0 1 N N N N N N 9.041  20.712 34.270 -5.063 3.656  -3.253 H32 A1LXC 84 
# 
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 
A1LXC C3  C2  DOUB Y N 1  
A1LXC C3  C4  SING Y N 2  
A1LXC C2  C1  SING Y N 3  
A1LXC C9  C4  SING N N 4  
A1LXC C9  C10 SING N N 5  
A1LXC C4  C5  DOUB Y N 6  
A1LXC C1  O8  SING N N 7  
A1LXC C1  C6  DOUB Y N 8  
A1LXC O12 C11 DOUB N N 9  
A1LXC C5  C6  SING Y N 10 
A1LXC C6  O7  SING N N 11 
A1LXC C11 C10 SING N N 12 
A1LXC C11 O13 SING N N 13 
A1LXC C10 O14 SING N N 14 
A1LXC O35 C33 DOUB N N 15 
A1LXC O14 C15 SING N N 16 
A1LXC C33 O34 SING N N 17 
A1LXC C33 C32 SING N N 18 
A1LXC O30 C29 DOUB N N 19 
A1LXC C15 O16 DOUB N N 20 
A1LXC C15 C17 SING N N 21 
A1LXC C32 C36 SING N N 22 
A1LXC C32 O31 SING N N 23 
A1LXC C29 O31 SING N N 24 
A1LXC C29 C25 SING N N 25 
A1LXC C17 C18 SING N N 26 
A1LXC C36 C37 SING N N 27 
A1LXC C50 C49 DOUB Y N 28 
A1LXC C50 C45 SING Y N 29 
A1LXC C49 C48 SING Y N 30 
A1LXC C25 C26 SING N N 31 
A1LXC C25 C24 SING N N 32 
A1LXC C42 C37 DOUB Y N 33 
A1LXC C42 C41 SING Y N 34 
A1LXC C26 C45 SING N N 35 
A1LXC C26 O27 SING N N 36 
A1LXC C37 C38 SING Y N 37 
A1LXC C45 C46 DOUB Y N 38 
A1LXC C18 C19 SING N N 39 
A1LXC C48 O52 SING N N 40 
A1LXC C48 C47 DOUB Y N 41 
A1LXC O44 C41 SING N N 42 
A1LXC C24 C19 DOUB Y N 43 
A1LXC C24 C23 SING Y N 44 
A1LXC C41 C40 DOUB Y N 45 
A1LXC O27 C23 SING N N 46 
A1LXC C19 C20 SING Y N 47 
A1LXC C38 C39 DOUB Y N 48 
A1LXC C46 C47 SING Y N 49 
A1LXC C23 C22 DOUB Y N 50 
A1LXC C47 O51 SING N N 51 
A1LXC C40 C39 SING Y N 52 
A1LXC C40 O43 SING N N 53 
A1LXC C20 C21 DOUB Y N 54 
A1LXC C22 C21 SING Y N 55 
A1LXC C22 O28 SING N N 56 
A1LXC C10 H1  SING N N 57 
A1LXC C17 H2  SING N N 58 
A1LXC C17 H3  SING N N 59 
A1LXC C18 H4  SING N N 60 
A1LXC C18 H5  SING N N 61 
A1LXC C2  H6  SING N N 62 
A1LXC C20 H7  SING N N 63 
A1LXC C21 H8  SING N N 64 
A1LXC C25 H9  SING N N 65 
A1LXC C26 H10 SING N N 66 
A1LXC C3  H11 SING N N 67 
A1LXC C32 H12 SING N N 68 
A1LXC C36 H13 SING N N 69 
A1LXC C36 H14 SING N N 70 
A1LXC C38 H15 SING N N 71 
A1LXC C39 H16 SING N N 72 
A1LXC C42 H17 SING N N 73 
A1LXC C46 H18 SING N N 74 
A1LXC C49 H19 SING N N 75 
A1LXC C5  H20 SING N N 76 
A1LXC C50 H21 SING N N 77 
A1LXC C9  H22 SING N N 78 
A1LXC C9  H23 SING N N 79 
A1LXC O13 H24 SING N N 80 
A1LXC O28 H25 SING N N 81 
A1LXC O34 H26 SING N N 82 
A1LXC O43 H27 SING N N 83 
A1LXC O44 H28 SING N N 84 
A1LXC O51 H29 SING N N 85 
A1LXC O52 H30 SING N N 86 
A1LXC O7  H31 SING N N 87 
A1LXC O8  H32 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 
A1LXC InChI            InChI                1.06  "InChI=1S/C36H32O16/c37-20-6-1-16(11-24(20)41)13-27(34(45)46)50-29(44)10-5-18-3-9-23(40)33-30(18)31(32(52-33)19-4-8-22(39)26(43)15-19)36(49)51-28(35(47)48)14-17-2-7-21(38)25(42)12-17/h1-4,6-9,11-12,15,27-28,31-32,37-43H,5,10,13-14H2,(H,45,46)(H,47,48)/t27-,28-,31+,32-/m1/s1" 
A1LXC InChIKey         InChI                1.06  JUFYZLWTPPZFMH-MZBUKOFNSA-N                                                                                                                                                                                                                                                         
A1LXC SMILES_CANONICAL CACTVS               3.385 "OC(=O)[C@@H](Cc1ccc(O)c(O)c1)OC(=O)CCc2ccc(O)c3O[C@@H]([C@@H](C(=O)O[C@H](Cc4ccc(O)c(O)c4)C(O)=O)c23)c5ccc(O)c(O)c5"                                                                                                                                                               
A1LXC SMILES           CACTVS               3.385 "OC(=O)[CH](Cc1ccc(O)c(O)c1)OC(=O)CCc2ccc(O)c3O[CH]([CH](C(=O)O[CH](Cc4ccc(O)c(O)c4)C(O)=O)c23)c5ccc(O)c(O)c5"                                                                                                                                                                      
A1LXC SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(c(cc1C[C@H](C(=O)O)OC(=O)CCc2ccc(c3c2[C@@H]([C@H](O3)c4ccc(c(c4)O)O)C(=O)O[C@H](Cc5ccc(c(c5)O)O)C(=O)O)O)O)O"                                                                                                                                                                 
A1LXC SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(c(cc1CC(C(=O)O)OC(=O)CCc2ccc(c3c2C(C(O3)c4ccc(c(c4)O)O)C(=O)OC(Cc5ccc(c(c5)O)O)C(=O)O)O)O)O"                                                                                                                                                                                  
# 
_pdbx_chem_comp_identifier.comp_id           A1LXC 
_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~{R})-3-[3,4-bis(oxidanyl)phenyl]-2-[3-[(2~{S},3~{S})-2-[3,4-bis(oxidanyl)phenyl]-3-[(2~{R})-3-[3,4-bis(oxidanyl)phenyl]-1-oxidanyl-1-oxidanylidene-propan-2-yl]oxycarbonyl-7-oxidanyl-2,3-dihydro-1-benzofuran-4-yl]propanoyloxy]propanoic 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 
A1LXC "Create component"   2024-01-31 PDBJ 
A1LXC "Modify coordinates" 2025-09-23 RCSB 
A1LXC "Initial release"    2025-10-01 RCSB 
A1LXC "Modify name"        2025-11-12 PDBC 
A1LXC "Modify coordinates" 2025-11-12 PDBC 
A1LXC "Other modification" 2025-11-12 PDBC 
# 
