data_A1MAW
# 
_chem_comp.id                                    A1MAW 
_chem_comp.name                                  "[4-{7-(4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl)-1,7-dicarba- closo-dodecaboran-1-yl}phenoxy]acetic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H22 B10 F6 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-07-07 
_chem_comp.pdbx_modified_date                    2025-11-28 
_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                        536.476 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1MAW 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   Y 
_chem_comp.pdbx_ideal_coordinates_details        AceDrg 
_chem_comp.pdbx_ideal_coordinates_missing_flag   ? 
_chem_comp.pdbx_model_coordinates_db_code        9VOH 
_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 
A1MAW C13  C1   C 0 1 Y N N N N N 13.845 6.087  23.129 6.910  3.459  7.026  C13  A1MAW 1  
A1MAW C15  C2   C 0 1 Y N N N N N 12.257 1.314  26.740 2.629  7.493  8.323  C15  A1MAW 2  
A1MAW C17  C3   C 0 1 Y N N N N N 9.932  0.746  27.183 2.136  9.757  9.081  C17  A1MAW 3  
A1MAW C20  C4   C 0 1 Y N N N N N 14.320 7.396  22.979 7.615  3.151  8.167  C20  A1MAW 4  
A1MAW C21  C5   C 0 1 Y N N N N N 14.236 8.028  21.736 8.356  1.983  8.250  C21  A1MAW 5  
A1MAW C22  C6   C 0 1 Y N N N N N 13.682 7.363  20.638 8.364  1.090  7.180  C22  A1MAW 6  
A1MAW C24  C7   C 0 1 Y N N N N N 13.291 5.413  22.029 7.018  2.625  5.932  C24  A1MAW 7  
A1MAW C28  C8   C 0 1 N N N N N N 14.530 9.062  19.285 10.400 -0.191 7.568  C28  A1MAW 8  
A1MAW B02  B1   B 0 1 N N N N N N 13.472 3.765  24.581 5.896  5.864  7.973  B02  A1MAW 9  
A1MAW B04  B2   B 0 1 N N N N N N 12.511 5.056  25.342 4.786  5.383  7.008  B04  A1MAW 10 
A1MAW B05  B3   B 0 1 N N N N N N 13.623 6.313  25.887 5.425  5.179  5.608  B05  A1MAW 11 
A1MAW B06  B4   B 0 1 N N N N N N 14.686 5.617  27.126 5.937  6.552  5.103  B06  A1MAW 12 
A1MAW B07  B5   B 0 1 N N N N N N 15.268 5.800  25.474 6.930  5.536  5.709  B07  A1MAW 13 
A1MAW B08  B6   B 0 1 N N N N N N 15.172 4.230  24.660 7.220  5.957  7.172  B08  A1MAW 14 
A1MAW B09  B7   B 0 1 N N N N N N 14.532 3.059  25.820 6.411  7.238  7.470  B09  A1MAW 15 
A1MAW B10  B8   B 0 1 N N N N N N 14.231 3.929  27.341 5.620  7.607  6.188  B10  A1MAW 16 
A1MAW B11  B9   B 0 1 N N N N N N 15.643 4.330  26.367 7.051  7.034  6.072  B11  A1MAW 17 
A1MAW B12  B10  B 0 1 N N N N N N 12.974 5.154  27.055 4.615  6.463  5.908  B12  A1MAW 18 
A1MAW C01  C9   C 0 1 N N N N N N 13.943 5.404  24.473 6.227  4.803  6.881  C01  A1MAW 19 
A1MAW C03  C10  C 0 1 N N N N N N 12.983 3.666  26.211 4.902  6.898  7.366  C03  A1MAW 20 
A1MAW C14  C11  C 0 1 Y N N N N N 11.908 2.657  26.552 3.920  7.857  8.016  C14  A1MAW 21 
A1MAW C16  C12  C 0 1 Y N N N N N 11.275 0.367  27.053 1.745  8.425  8.868  C16  A1MAW 22 
A1MAW C18  C13  C 0 1 Y N N N N N 9.582  2.092  26.988 3.439  10.104 8.730  C18  A1MAW 23 
A1MAW C19  C14  C 0 1 Y N N N N N 10.566 3.046  26.676 4.301  9.167  8.200  C19  A1MAW 24 
A1MAW C23  C15  C 0 1 Y N N N N N 13.212 6.056  20.785 7.737  1.446  5.999  C23  A1MAW 25 
A1MAW C25  C16  C 0 1 N N N N N N 8.874  -0.350 27.521 1.180  10.828 9.672  C25  A1MAW 26 
A1MAW C29  C17  C 0 1 N N N N N N 15.948 8.524  19.009 11.340 0.785  6.909  C29  A1MAW 27 
A1MAW C31  C18  C 0 1 N N N N N N 7.670  0.199  28.333 -0.101 10.987 8.807  C31  A1MAW 28 
A1MAW C35  C19  C 0 1 N N N N N N 8.399  -0.972 26.188 0.853  10.535 11.155 C35  A1MAW 29 
A1MAW F32  F1   F 0 1 N N N N N N 6.879  1.002  27.556 -0.749 12.117 9.095  F32  A1MAW 30 
A1MAW F33  F2   F 0 1 N N N N N N 8.118  0.909  29.411 -0.984 10.000 8.966  F33  A1MAW 31 
A1MAW F34  F3   F 0 1 N N N N N N 6.911  -0.843 28.794 0.186  11.037 7.505  F34  A1MAW 32 
A1MAW F36  F4   F 0 1 N N N N N N 9.453  -1.620 25.604 0.044  9.489  11.325 F36  A1MAW 33 
A1MAW F37  F5   F 0 1 N N N N N N 7.398  -1.877 26.417 1.957  10.287 11.862 F37  A1MAW 34 
A1MAW F38  F6   F 0 1 N N N N N N 7.952  0.012  25.350 0.254  11.575 11.738 F38  A1MAW 35 
A1MAW O26  O1   O 0 1 N N N N N N 9.492  -1.382 28.256 1.771  12.106 9.670  O26  A1MAW 36 
A1MAW O27  O2   O 0 1 N N N N N N 13.597 8.000  19.373 9.085  -0.072 7.028  O27  A1MAW 37 
A1MAW O30  O3   O 0 1 N N N N N N 16.932 9.315  19.022 11.797 0.611  5.802  O30  A1MAW 38 
A1MAW O39  O4   O 0 1 N N N N N N 16.130 7.298  18.768 11.594 1.827  7.665  O39  A1MAW 39 
A1MAW H1   H1   H 0 1 N N N N N N 13.288 1.008  26.643 2.346  6.602  8.188  H1   A1MAW 40 
A1MAW H2   H2   H 0 1 N N N N N N 14.750 7.916  23.822 7.586  3.735  8.907  H2   A1MAW 41 
A1MAW H3   H3   H 0 1 N N N N N N 14.602 9.038  21.622 8.787  1.758  9.061  H3   A1MAW 42 
A1MAW H4   H4   H 0 1 N N N N N N 12.927 4.402  22.140 6.580  2.846  5.130  H4   A1MAW 43 
A1MAW H5   H5   H 0 1 N N N N N N 14.534 9.618  20.234 10.379 -0.036 8.532  H5   A1MAW 44 
A1MAW H6   H6   H 0 1 N N N N N N 14.234 9.735  18.467 10.726 -1.100 7.420  H6   A1MAW 45 
A1MAW H7   H7   H 0 1 N N N N N N 11.555 -0.666 27.196 0.870  8.155  9.095  H7   A1MAW 46 
A1MAW H8   H8   H 0 1 N N N N N N 8.550  2.396  27.078 3.744  10.987 8.857  H8   A1MAW 47 
A1MAW H9   H9   H 0 1 N N N N N N 10.289 4.080  26.532 5.171  9.435  7.968  H9   A1MAW 48 
A1MAW H10  H10  H 0 1 N N N N N N 12.786 5.539  19.938 7.771  0.868  5.253  H10  A1MAW 49 
A1MAW H11  H11  H 0 1 N N N N N N 8.851  -2.051 28.464 1.355  12.778 9.972  H11  A1MAW 50 
A1MAW H12  H12  H 0 1 N N N N N N 17.055 7.138  18.620 12.139 2.393  7.273  H12  A1MAW 51 
A1MAW H121 H121 H 0 0 N N N N N N ?      ?      ?      3.641  6.653  5.432  H121 A1MAW 52 
A1MAW H101 H101 H 0 0 N N N N N N ?      ?      ?      5.419  8.638  5.862  H101 A1MAW 53 
A1MAW H091 H091 H 0 0 N N N N N N ?      ?      ?      6.828  7.975  8.172  H091 A1MAW 54 
A1MAW H081 H081 H 0 0 N N N N N N ?      ?      ?      8.202  5.801  7.642  H081 A1MAW 55 
A1MAW H041 H041 H 0 0 N N N N N N ?      ?      ?      3.941  4.770  7.353  H041 A1MAW 56 
A1MAW H021 H021 H 0 0 N N N N N N ?      ?      ?      5.883  5.608  9.042  H021 A1MAW 57 
A1MAW H051 H051 H 0 0 N N N N N N ?      ?      ?      5.027  4.437  4.901  H051 A1MAW 58 
A1MAW H071 H071 H 0 0 N N N N N N ?      ?      ?      7.702  5.079  5.072  H071 A1MAW 59 
A1MAW H061 H061 H 0 0 N N N N N N ?      ?      ?      5.949  6.808  4.034  H061 A1MAW 60 
A1MAW H111 H111 H 0 0 N N N N N N ?      ?      ?      7.897  7.647  5.728  H111 A1MAW 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 
A1MAW C13 C20  DOUB Y N 1  
A1MAW C13 C24  SING Y N 2  
A1MAW C13 C01  SING N N 3  
A1MAW C15 C14  DOUB Y N 4  
A1MAW C15 C16  SING Y N 5  
A1MAW C17 C16  DOUB Y N 6  
A1MAW C17 C18  SING Y N 7  
A1MAW C17 C25  SING N N 8  
A1MAW C20 C21  SING Y N 9  
A1MAW C21 C22  DOUB Y N 10 
A1MAW C22 C23  SING Y N 11 
A1MAW C22 O27  SING N N 12 
A1MAW C24 C23  DOUB Y N 13 
A1MAW C28 C29  SING N N 14 
A1MAW C28 O27  SING N N 15 
A1MAW B02 B04  SING N N 16 
A1MAW B02 B08  SING N N 17 
A1MAW B02 B09  SING N N 18 
A1MAW B02 C01  SING N N 19 
A1MAW B02 C03  SING N N 20 
A1MAW B04 B05  SING N N 21 
A1MAW B04 B12  SING N N 22 
A1MAW B04 C01  SING N N 23 
A1MAW B04 C03  SING N N 24 
A1MAW B05 B06  SING N N 25 
A1MAW B05 B07  SING N N 26 
A1MAW B05 B12  SING N N 27 
A1MAW B05 C01  SING N N 28 
A1MAW B06 B07  SING N N 29 
A1MAW B06 B10  SING N N 30 
A1MAW B06 B11  SING N N 31 
A1MAW B06 B12  SING N N 32 
A1MAW B07 B08  SING N N 33 
A1MAW B07 B11  SING N N 34 
A1MAW B07 C01  SING N N 35 
A1MAW B08 B09  SING N N 36 
A1MAW B08 B11  SING N N 37 
A1MAW B08 C01  SING N N 38 
A1MAW B09 B10  SING N N 39 
A1MAW B09 B11  SING N N 40 
A1MAW B09 C03  SING N N 41 
A1MAW B10 B11  SING N N 42 
A1MAW B10 B12  SING N N 43 
A1MAW B10 C03  SING N N 44 
A1MAW B12 C03  SING N N 45 
A1MAW C03 C14  SING N N 46 
A1MAW C14 C19  SING Y N 47 
A1MAW C18 C19  DOUB Y N 48 
A1MAW C25 C31  SING N N 49 
A1MAW C25 C35  SING N N 50 
A1MAW C25 O26  SING N N 51 
A1MAW C29 O30  DOUB N N 52 
A1MAW C29 O39  SING N N 53 
A1MAW C31 F32  SING N N 54 
A1MAW C31 F33  SING N N 55 
A1MAW C31 F34  SING N N 56 
A1MAW C35 F36  SING N N 57 
A1MAW C35 F37  SING N N 58 
A1MAW C35 F38  SING N N 59 
A1MAW C15 H1   SING N N 60 
A1MAW C20 H2   SING N N 61 
A1MAW C21 H3   SING N N 62 
A1MAW C24 H4   SING N N 63 
A1MAW C28 H5   SING N N 64 
A1MAW C28 H6   SING N N 65 
A1MAW C16 H7   SING N N 66 
A1MAW C18 H8   SING N N 67 
A1MAW C19 H9   SING N N 68 
A1MAW C23 H10  SING N N 69 
A1MAW O26 H11  SING N N 70 
A1MAW O39 H12  SING N N 71 
A1MAW B12 H121 SING N N 72 
A1MAW B10 H101 SING N N 73 
A1MAW B09 H091 SING N N 74 
A1MAW B08 H081 SING N N 75 
A1MAW B04 H041 SING N N 76 
A1MAW B02 H021 SING N N 77 
A1MAW B05 H051 SING N N 78 
A1MAW B07 H071 SING N N 79 
A1MAW B06 H061 SING N N 80 
A1MAW B11 H111 SING N N 81 
# 
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 
A1MAW InChI            InChI                1.06  "InChI=1S/C19H22B10F6O4/c30-16(31,32)15(38,17(33,34)35)10-1-3-11(4-2-10)18-20-19(12-5-7-13(8-6-12)39-9-14(36)37)21(18,20)23(18)25(19,21)27(19)24(19,20)22(18,20)26(18,23)28(22,24,27)29(23,25,26)27/h1-8,20-29,38H,9H2,(H,36,37)" 
A1MAW InChIKey         InChI                1.06  LBWSZYJMANKZTD-UHFFFAOYSA-N                                                                                                                                                                                                       
A1MAW SMILES_CANONICAL CACTVS               3.385 "OC(=O)COc1ccc(cc1)[C]2345[BH]678[BH]9%10%11[BH]6%12%13[BH]9%14%15[BH]%10%16%17[BH]27%11[BH]3%16%18[BH]4%19%20[BH]58%12[BH]%13%14%19[C]%15%17%18%20c%21ccc(cc%21)C(O)(C(F)(F)F)C(F)(F)F"                                          
A1MAW SMILES           CACTVS               3.385 "OC(=O)COc1ccc(cc1)[C]2345[BH]678[BH]9%10%11[BH]6%12%13[BH]9%14%15[BH]%10%16%17[BH]27%11[BH]3%16%18[BH]4%19%20[BH]58%12[BH]%13%14%19[C]%15%17%18%20c%21ccc(cc%21)C(O)(C(F)(F)F)C(F)(F)F"                                          
A1MAW SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "[BH]1234[BH]567[BH]189[BH]212[BH]33%10[BH]454[BH]656[BH]787C911([BH]232[BH]715C4%1062c1ccc(cc1)OCC(=O)O)c1ccc(cc1)C(C(F)(F)F)(C(F)(F)F)O"                                                                                        
A1MAW SMILES           "OpenEye OEToolkits" 2.0.7 "[BH]1234[BH]567[BH]189[BH]212[BH]33%10[BH]454[BH]656[BH]787C911([BH]232[BH]715C4%1062c1ccc(cc1)OCC(=O)O)c1ccc(cc1)C(C(F)(F)F)(C(F)(F)F)O"                                                                                        
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1MAW "Create component"   2025-07-07 PDBJ 
A1MAW "Modify formula"     2025-11-20 PDBJ 
A1MAW "Other modification" 2025-11-25 PDBJ 
A1MAW "Initial release"    2025-12-03 RCSB 
# 
