data_A1IH2
# 
_chem_comp.id                                    A1IH2 
_chem_comp.name                                  "Salvianolic acid P" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C27 H22 O12" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "(2~{S},3~{S})-3-[3,4-bis(oxidanyl)phenyl]-6-[(~{E})-3-[(2~{R})-3-[3,4-bis(oxidanyl)phenyl]-1-oxidanyl-1-oxidanylidene-propan-2-yl]oxy-3-oxidanylidene-prop-1-enyl]-2,3-dihydro-1,4-benzodioxine-2-carboxylic acid" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-07-11 
_chem_comp.pdbx_modified_date                    2025-01-17 
_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                        538.456 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IH2 
_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        9G38 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_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 
A1IH2 C1  C1  C 0 1 Y N N N N N -1.309 17.381 14.014 6.843  -0.477 0.137  C1  A1IH2 1  
A1IH2 C2  C2  C 0 1 Y N N N N N -2.331 18.183 14.584 7.305  -1.160 -0.973 C2  A1IH2 2  
A1IH2 C3  C3  C 0 1 Y N N N N N -3.543 18.362 13.987 7.127  -2.531 -1.066 C3  A1IH2 3  
A1IH2 C4  C4  C 0 1 Y N N N N N -3.784 17.758 12.734 6.482  -3.217 -0.041 C4  A1IH2 4  
A1IH2 C5  C5  C 0 1 Y N N N N N -2.762 16.944 12.168 6.022  -2.527 1.068  C5  A1IH2 5  
A1IH2 C6  C6  C 0 1 Y N N N N N -1.567 16.770 12.779 6.207  -1.159 1.158  C6  A1IH2 6  
A1IH2 O3  O1  O 0 1 N N N N N N -4.471 19.189 14.603 7.580  -3.204 -2.157 O3  A1IH2 7  
A1IH2 O4  O2  O 0 1 N N N N N N -4.955 17.931 12.103 6.305  -4.563 -0.128 O4  A1IH2 8  
A1IH2 C20 C7  C 0 1 Y N N N N N -3.247 3.839  15.099 -7.280 0.999  -0.118 C20 A1IH2 9  
A1IH2 C21 C8  C 0 1 Y N N N N N -4.180 2.978  15.620 -8.378 0.655  -0.891 C21 A1IH2 10 
A1IH2 O21 O3  O 0 1 N N N N N N -3.871 1.900  16.411 -9.540 1.351  -0.771 O21 A1IH2 11 
A1IH2 C22 C9  C 0 1 Y N N N N N -5.511 3.136  15.373 -8.288 -0.404 -1.789 C22 A1IH2 12 
A1IH2 O22 O4  O 0 1 N N N N N N -6.290 2.205  15.907 -9.363 -0.745 -2.550 O22 A1IH2 13 
A1IH2 C23 C10 C 0 1 Y N N N N N -5.965 4.174  14.588 -7.102 -1.110 -1.907 C23 A1IH2 14 
A1IH2 C24 C11 C 0 1 Y N N N N N -5.037 5.097  14.065 -6.010 -0.762 -1.133 C24 A1IH2 15 
A1IH2 C19 C12 C 0 1 Y N N N N N -3.662 4.887  14.306 -6.098 0.294  -0.245 C19 A1IH2 16 
A1IH2 C25 C13 C 0 1 N N S N N N -2.550 5.777  13.804 -4.905 0.669  0.596  C25 A1IH2 17 
A1IH2 C26 C14 C 0 1 N N S N N N -2.289 5.817  12.277 -4.782 -0.299 1.781  C26 A1IH2 18 
A1IH2 O13 O5  O 0 1 N N N N N N -2.296 7.168  11.801 -3.636 0.079  2.551  O13 A1IH2 19 
A1IH2 C27 C15 C 0 1 N N N N N N -3.149 4.836  11.417 -4.611 -1.707 1.271  C27 A1IH2 20 
A1IH2 O29 O6  O 0 1 N N N N N N -4.194 5.286  10.834 -3.582 -2.304 1.479  O29 A1IH2 21 
A1IH2 O28 O7  O 0 1 N N N N N N -2.731 3.669  11.310 -5.603 -2.297 0.586  O28 A1IH2 22 
A1IH2 O12 O8  O 0 1 N N N N N N -2.680 7.103  14.331 -3.711 0.571  -0.188 O12 A1IH2 23 
A1IH2 C12 C16 C 0 1 Y N N N N N -1.959 8.147  13.872 -2.531 0.586  0.490  C12 A1IH2 24 
A1IH2 C11 C17 C 0 1 Y N N N N N -1.505 9.101  14.714 -1.361 0.851  -0.196 C11 A1IH2 25 
A1IH2 C13 C18 C 0 1 Y N N N N N -1.770 8.179  12.528 -2.493 0.337  1.861  C13 A1IH2 26 
A1IH2 C14 C19 C 0 1 Y N N N N N -1.055 9.181  11.914 -1.279 0.352  2.539  C14 A1IH2 27 
A1IH2 C15 C20 C 0 1 Y N N N N N -0.561 10.175 12.743 -0.109 0.614  1.862  C15 A1IH2 28 
A1IH2 C10 C21 C 0 1 Y N N N N N -0.774 10.142 14.143 -0.139 0.867  0.486  C10 A1IH2 29 
A1IH2 C16 C22 C 0 1 N N N N N N -0.235 11.237 14.936 1.108  1.148  -0.239 C16 A1IH2 30 
A1IH2 C17 C23 C 0 1 N N N N N N -0.340 12.552 14.566 2.286  1.163  0.422  C17 A1IH2 31 
A1IH2 C18 C24 C 0 1 N N N N N N -0.119 13.653 15.468 3.488  1.434  -0.278 C18 A1IH2 32 
A1IH2 O20 O9  O 0 1 N N N N N N -0.022 13.581 16.652 3.460  1.654  -1.474 O20 A1IH2 33 
A1IH2 O19 O10 O 0 1 N N N N N N 0.011  14.842 14.789 4.665  1.448  0.382  O19 A1IH2 34 
A1IH2 C8  C25 C 0 1 N N R N N N 0.085  16.024 15.637 5.837  1.728  -0.386 C8  A1IH2 35 
A1IH2 C9  C26 C 0 1 N N N N N N 1.378  16.092 16.422 6.087  3.214  -0.397 C9  A1IH2 36 
A1IH2 O11 O11 O 0 1 N N N N N N 1.455  16.686 17.502 7.080  3.722  -1.143 O11 A1IH2 37 
A1IH2 O10 O12 O 0 1 N N N N N N 2.360  15.472 15.800 5.392  3.949  0.266  O10 A1IH2 38 
A1IH2 C7  C27 C 0 1 N N N N N N 0.012  17.226 14.737 7.038  1.014  0.237  C7  A1IH2 39 
A1IH2 H1  H1  H 0 1 N N N N N N -2.141 18.671 15.529 7.804  -0.625 -1.767 H1  A1IH2 40 
A1IH2 H2  H2  H 0 1 N N N N N N -2.946 16.452 11.225 5.521  -3.057 1.865  H2  A1IH2 41 
A1IH2 H3  H3  H 0 1 N N N N N N -0.809 16.158 12.313 5.848  -0.622 2.023  H3  A1IH2 42 
A1IH2 H4  H4  H 0 1 N N N N N N -4.123 19.494 15.433 8.487  -3.527 -2.071 H4  A1IH2 43 
A1IH2 H5  H5  H 0 1 N N N N N N -5.513 18.499 12.621 7.029  -5.080 0.249  H5  A1IH2 44 
A1IH2 H6  H6  H 0 1 N N N N N N -2.197 3.697  15.308 -7.347 1.820  0.580  H6  A1IH2 45 
A1IH2 H7  H7  H 0 1 N N N N N N -4.669 1.447  16.656 -9.607 2.110  -1.367 H7  A1IH2 46 
A1IH2 H8  H8  H 0 1 N N N N N N -5.759 1.595  16.406 -9.404 -0.286 -3.400 H8  A1IH2 47 
A1IH2 H9  H9  H 0 1 N N N N N N -7.019 4.279  14.376 -7.030 -1.932 -2.603 H9  A1IH2 48 
A1IH2 H10 H10 H 0 1 N N N N N N -5.371 5.948  13.491 -5.085 -1.310 -1.229 H10 A1IH2 49 
A1IH2 H11 H11 H 0 1 N N N N N N -1.628 5.363  14.238 -5.021 1.689  0.964  H11 A1IH2 50 
A1IH2 H12 H12 H 0 1 N N N N N N -1.256 5.458  12.159 -5.677 -0.238 2.400  H12 A1IH2 51 
A1IH2 H13 H13 H 0 1 N N N N N N -3.306 3.178  10.735 -5.447 -3.201 0.279  H13 A1IH2 52 
A1IH2 H14 H14 H 0 1 N N N N N N -1.699 9.059  15.776 -1.389 1.046  -1.258 H14 A1IH2 53 
A1IH2 H15 H15 H 0 1 N N N N N N -0.888 9.192  10.847 -1.255 0.157  3.601  H15 A1IH2 54 
A1IH2 H16 H16 H 0 1 N N N N N N -0.002 10.992 12.313 0.831  0.624  2.394  H16 A1IH2 55 
A1IH2 H17 H17 H 0 1 N N N N N N 0.272  11.002 15.860 1.082  1.344  -1.301 H17 A1IH2 56 
A1IH2 H18 H18 H 0 1 N N N N N N -0.603 12.775 13.542 2.311  0.967  1.484  H18 A1IH2 57 
A1IH2 H19 H19 H 0 1 N N N N N N -0.764 16.040 16.336 5.694  1.376  -1.407 H19 A1IH2 58 
A1IH2 H20 H20 H 0 1 N N N N N N 2.345  16.632 17.831 7.202  4.681  -1.117 H20 A1IH2 59 
A1IH2 H21 H21 H 0 1 N N N N N N 0.810  17.142 13.984 7.127  1.299  1.285  H21 A1IH2 60 
A1IH2 H22 H22 H 0 1 N N N N N N 0.178  18.125 15.348 7.946  1.298  -0.295 H22 A1IH2 61 
# 
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 
A1IH2 O29 C27 DOUB N N 1  
A1IH2 O28 C27 SING N N 2  
A1IH2 C27 C26 SING N N 3  
A1IH2 O13 C26 SING N N 4  
A1IH2 O13 C13 SING N N 5  
A1IH2 C14 C13 DOUB Y N 6  
A1IH2 C14 C15 SING Y N 7  
A1IH2 O4  C4  SING N N 8  
A1IH2 C5  C4  DOUB Y N 9  
A1IH2 C5  C6  SING Y N 10 
A1IH2 C26 C25 SING N N 11 
A1IH2 C13 C12 SING Y N 12 
A1IH2 C4  C3  SING Y N 13 
A1IH2 C15 C10 DOUB Y N 14 
A1IH2 C6  C1  DOUB Y N 15 
A1IH2 C25 C19 SING N N 16 
A1IH2 C25 O12 SING N N 17 
A1IH2 C12 O12 SING N N 18 
A1IH2 C12 C11 DOUB Y N 19 
A1IH2 C3  C2  DOUB Y N 20 
A1IH2 C3  O3  SING N N 21 
A1IH2 C1  C2  SING Y N 22 
A1IH2 C1  C7  SING N N 23 
A1IH2 C24 C19 DOUB Y N 24 
A1IH2 C24 C23 SING Y N 25 
A1IH2 C10 C11 SING Y N 26 
A1IH2 C10 C16 SING N N 27 
A1IH2 C19 C20 SING Y N 28 
A1IH2 C17 C16 DOUB N E 29 
A1IH2 C17 C18 SING N N 30 
A1IH2 C23 C22 DOUB Y N 31 
A1IH2 C7  C8  SING N N 32 
A1IH2 O19 C18 SING N N 33 
A1IH2 O19 C8  SING N N 34 
A1IH2 C20 C21 DOUB Y N 35 
A1IH2 C22 C21 SING Y N 36 
A1IH2 C22 O22 SING N N 37 
A1IH2 C18 O20 DOUB N N 38 
A1IH2 C21 O21 SING N N 39 
A1IH2 C8  C9  SING N N 40 
A1IH2 O10 C9  DOUB N N 41 
A1IH2 C9  O11 SING N N 42 
A1IH2 C2  H1  SING N N 43 
A1IH2 C5  H2  SING N N 44 
A1IH2 C6  H3  SING N N 45 
A1IH2 O3  H4  SING N N 46 
A1IH2 O4  H5  SING N N 47 
A1IH2 C20 H6  SING N N 48 
A1IH2 O21 H7  SING N N 49 
A1IH2 O22 H8  SING N N 50 
A1IH2 C23 H9  SING N N 51 
A1IH2 C24 H10 SING N N 52 
A1IH2 C25 H11 SING N N 53 
A1IH2 C26 H12 SING N N 54 
A1IH2 O28 H13 SING N N 55 
A1IH2 C11 H14 SING N N 56 
A1IH2 C14 H15 SING N N 57 
A1IH2 C15 H16 SING N N 58 
A1IH2 C16 H17 SING N N 59 
A1IH2 C17 H18 SING N N 60 
A1IH2 C8  H19 SING N N 61 
A1IH2 O11 H20 SING N N 62 
A1IH2 C7  H21 SING N N 63 
A1IH2 C7  H22 SING N N 64 
# 
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 
A1IH2 InChI            InChI                1.06  "InChI=1S/C27H22O12/c28-16-5-1-14(9-18(16)30)11-22(26(33)34)37-23(32)8-3-13-2-7-20-21(10-13)39-24(25(38-20)27(35)36)15-4-6-17(29)19(31)12-15/h1-10,12,22,24-25,28-31H,11H2,(H,33,34)(H,35,36)/b8-3+/t22-,24+,25+/m1/s1" 
A1IH2 InChIKey         InChI                1.06  OYJXZGLYUDCECY-RXYMDKBQSA-N                                                                                                                                                                                             
A1IH2 SMILES_CANONICAL CACTVS               3.385 "OC(=O)[C@@H](Cc1ccc(O)c(O)c1)OC(=O)\C=C\c2ccc3O[C@@H]([C@@H](Oc3c2)c4ccc(O)c(O)c4)C(O)=O"                                                                                                                              
A1IH2 SMILES           CACTVS               3.385 "OC(=O)[CH](Cc1ccc(O)c(O)c1)OC(=O)C=Cc2ccc3O[CH]([CH](Oc3c2)c4ccc(O)c(O)c4)C(O)=O"                                                                                                                                      
A1IH2 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(c(cc1C[C@H](C(=O)O)OC(=O)/C=C/c2ccc3c(c2)O[C@H]([C@H](O3)C(=O)O)c4ccc(c(c4)O)O)O)O"                                                                                                                               
A1IH2 SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(c(cc1CC(C(=O)O)OC(=O)C=Cc2ccc3c(c2)OC(C(O3)C(=O)O)c4ccc(c(c4)O)O)O)O"                                                                                                                                             
# 
_pdbx_chem_comp_identifier.comp_id           A1IH2 
_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},3~{S})-3-[3,4-bis(oxidanyl)phenyl]-6-[(~{E})-3-[(2~{R})-3-[3,4-bis(oxidanyl)phenyl]-1-oxidanyl-1-oxidanylidene-propan-2-yl]oxy-3-oxidanylidene-prop-1-enyl]-2,3-dihydro-1,4-benzodioxine-2-carboxylic 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 
A1IH2 "Create component" 2024-07-11 PDBE 
A1IH2 "Initial release"  2025-01-22 RCSB 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1IH2 
_pdbx_chem_comp_synonyms.name         "(2~{S},3~{S})-3-[3,4-bis(oxidanyl)phenyl]-6-[(~{E})-3-[(2~{R})-3-[3,4-bis(oxidanyl)phenyl]-1-oxidanyl-1-oxidanylidene-propan-2-yl]oxy-3-oxidanylidene-prop-1-enyl]-2,3-dihydro-1,4-benzodioxine-2-carboxylic acid" 
_pdbx_chem_comp_synonyms.provenance   PDB 
_pdbx_chem_comp_synonyms.type         ? 
# 
