data_A1MAX
# 
_chem_comp.id                                    A1MAX 
_chem_comp.name                                  "3-[4-{7-(4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl)-1,7-dicarba-closo-dodecaboran-1-yl}phenoxy]propionic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H24 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                        550.503 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1MAX 
_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        9VOI 
_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 
A1MAX C13  C1   C 0 1 Y N N N N N 13.893 6.253  22.879 7.151  3.699  6.949  C13  A1MAX 1  
A1MAX C15  C2   C 0 1 Y N N N N N 10.595 3.231  26.443 2.711  8.000  8.365  C15  A1MAX 2  
A1MAX C17  C3   C 0 1 Y N N N N N 10.004 0.945  27.124 2.415  8.848  10.614 C17  A1MAX 3  
A1MAX C20  C4   C 0 1 Y N N N N N 14.196 7.611  22.735 7.093  2.911  8.077  C20  A1MAX 4  
A1MAX C21  C5   C 0 1 Y N N N N N 14.187 8.216  21.475 7.999  1.872  8.259  C21  A1MAX 5  
A1MAX C22  C6   C 0 1 Y N N N N N 13.835 7.446  20.372 9.035  1.686  7.352  C22  A1MAX 6  
A1MAX C24  C7   C 0 1 Y N N N N N 13.511 5.477  21.777 8.177  3.505  6.059  C24  A1MAX 7  
A1MAX C28  C8   C 0 1 N N N N N N 13.404 7.239  18.083 11.281 0.631  7.177  C28  A1MAX 8  
A1MAX B02  B1   B 0 1 N N N N N N 13.490 3.964  24.350 4.786  5.189  7.243  B02  A1MAX 9  
A1MAX B04  B2   B 0 1 N N N N N N 12.532 5.263  25.113 5.995  5.838  7.958  B04  A1MAX 10 
A1MAX B05  B3   B 0 1 N N N N N N 13.651 6.526  25.636 7.055  6.195  6.884  B05  A1MAX 11 
A1MAX B06  B4   B 0 1 N N N N N N 14.719 5.840  26.878 6.443  7.255  5.936  B06  A1MAX 12 
A1MAX B07  B5   B 0 1 N N N N N N 15.294 6.010  25.219 6.498  5.772  5.501  B07  A1MAX 13 
A1MAX B08  B6   B 0 1 N N N N N N 15.189 4.431  24.416 5.100  5.143  5.724  B08  A1MAX 14 
A1MAX B09  B7   B 0 1 N N N N N N 14.562 3.264  25.590 4.173  6.249  6.292  B09  A1MAX 15 
A1MAX B10  B8   B 0 1 N N N N N N 14.267 4.150  27.109 5.004  7.552  6.421  B10  A1MAX 16 
A1MAX B11  B9   B 0 1 N N N N N N 15.665 4.541  26.119 5.229  6.606  5.219  B11  A1MAX 17 
A1MAX B12  B10  B 0 1 N N N N N N 13.005 5.373  26.821 6.131  7.296  7.454  B12  A1MAX 18 
A1MAX C01  C9   C 0 1 N N N N N N 13.964 5.607  24.233 6.233  4.888  6.752  C01  A1MAX 19 
A1MAX C03  C10  C 0 1 N N N N N N 13.007 3.877  25.993 4.724  6.684  7.674  C03  A1MAX 20 
A1MAX C14  C11  C 0 1 Y N N N N N 11.943 2.856  26.374 3.891  7.393  8.721  C14  A1MAX 21 
A1MAX C16  C12  C 0 1 Y N N N N N 9.629  2.265  26.790 1.969  8.708  9.295  C16  A1MAX 22 
A1MAX C18  C13  C 0 1 Y N N N N N 11.358 0.567  27.073 3.639  8.255  10.946 C18  A1MAX 23 
A1MAX C19  C14  C 0 1 Y N N N N N 12.311 1.535  26.702 4.367  7.551  9.999  C19  A1MAX 24 
A1MAX C23  C15  C 0 1 Y N N N N N 13.481 6.079  20.499 9.088  2.488  6.219  C23  A1MAX 25 
A1MAX C25  C16  C 0 1 N N N N N N 8.934  -0.129 27.483 1.600  9.649  11.665 C25  A1MAX 26 
A1MAX C29  C17  C 0 1 N N N N N N 14.279 7.663  16.917 12.052 1.685  7.942  C29  A1MAX 27 
A1MAX C30  C18  C 0 1 N N N N N N 7.737  0.465  28.271 1.528  11.153 11.275 C30  A1MAX 28 
A1MAX C34  C19  C 0 1 N N N N N N 8.454  -0.756 26.139 0.187  9.043  11.881 C34  A1MAX 29 
A1MAX C38  C20  C 0 1 N N N N N N 13.686 7.129  15.636 12.297 2.984  7.238  C38  A1MAX 30 
A1MAX F31  F1   F 0 1 N N N N N N 8.243  1.089  29.365 0.729  11.406 10.238 F31  A1MAX 31 
A1MAX F32  F2   F 0 1 N N N N N N 6.982  1.343  27.545 2.731  11.635 10.959 F32  A1MAX 32 
A1MAX F33  F3   F 0 1 N N N N N N 6.937  -0.565 28.654 1.076  11.896 12.285 F33  A1MAX 33 
A1MAX F35  F4   F 0 1 N N N N N N 9.563  -1.319 25.562 -0.381 9.525  12.987 F35  A1MAX 34 
A1MAX F36  F5   F 0 1 N N N N N N 7.506  -1.727 26.362 0.240  7.719  12.027 F36  A1MAX 35 
A1MAX F37  F6   F 0 1 N N N N N N 7.918  0.182  25.312 -0.669 9.286  10.887 F37  A1MAX 36 
A1MAX O26  O1   O 0 1 N N N N N N 9.522  -1.205 28.200 2.220  9.621  12.927 O26  A1MAX 37 
A1MAX O27  O2   O 0 1 N N N N N N 13.798 8.100  19.119 9.898  0.639  7.631  O27  A1MAX 38 
A1MAX O39  O3   O 0 1 N N N N N N 13.364 7.933  14.742 13.067 3.070  6.294  O39  A1MAX 39 
A1MAX O40  O4   O 0 1 N N N N N N 13.536 5.901  15.476 11.628 4.012  7.716  O40  A1MAX 40 
A1MAX H151 H1   H 0 0 N N N N N N 10.299 4.248  26.233 2.392  7.922  7.482  H151 A1MAX 41 
A1MAX H201 H2   H 0 0 N N N N N N 14.440 8.199  23.608 6.412  3.050  8.715  H201 A1MAX 42 
A1MAX H211 H3   H 0 0 N N N N N N 14.448 9.258  21.361 7.946  1.329  9.031  H211 A1MAX 43 
A1MAX H241 H4   H 0 0 N N N N N N 13.244 4.438  21.902 8.251  4.052  5.308  H241 A1MAX 44 
A1MAX H281 H5   H 0 0 N N N N N N 13.590 6.189  18.352 11.328 0.800  6.214  H281 A1MAX 45 
A1MAX H282 H6   H 0 0 N N N N N N 12.339 7.373  17.844 11.671 -0.251 7.344  H282 A1MAX 46 
A1MAX H161 H7   H 0 0 N N N N N N 8.584  2.539  26.801 1.151  9.099  9.034  H161 A1MAX 47 
A1MAX H181 H8   H 0 0 N N N N N N 11.660 -0.442 27.313 3.976  8.327  11.823 H181 A1MAX 48 
A1MAX H191 H9   H 0 0 N N N N N N 13.354 1.257  26.668 5.189  7.159  10.244 H191 A1MAX 49 
A1MAX H231 H10  H 0 0 N N N N N N 13.192 5.506  19.631 9.771  2.374  5.580  H231 A1MAX 50 
A1MAX H291 H11  H 0 0 N N N N N N 14.326 8.761  16.872 12.920 1.322  8.168  H291 A1MAX 51 
A1MAX H292 H12  H 0 0 N N N N N N 15.293 7.258  17.051 11.587 1.869  8.772  H292 A1MAX 52 
A1MAX H261 H13  H 0 0 N N N N N N 8.855  -1.848 28.410 1.877  10.025 13.585 H261 A1MAX 53 
A1MAX H1   H14  H 0 1 N N N N N N 13.164 5.736  14.618 11.799 4.754  7.277  H1   A1MAX 54 
A1MAX H121 H121 H 0 0 N N N N N N ?      ?      ?      6.528  8.096  8.096  H121 A1MAX 55 
A1MAX H101 H101 H 0 0 N N N N N N ?      ?      ?      4.566  8.552  6.279  H101 A1MAX 56 
A1MAX H091 H091 H 0 0 N N N N N N ?      ?      ?      3.100  6.254  6.050  H091 A1MAX 57 
A1MAX H021 H021 H 0 0 N N N N N N ?      ?      ?      4.165  4.421  7.728  H021 A1MAX 58 
A1MAX H081 H081 H 0 0 N N N N N N ?      ?      ?      4.715  4.344  5.075  H081 A1MAX 59 
A1MAX H071 H071 H 0 0 N N N N N N ?      ?      ?      7.117  5.510  4.632  H071 A1MAX 60 
A1MAX H051 H051 H 0 0 N N N N N N ?      ?      ?      8.131  6.195  7.114  H051 A1MAX 61 
A1MAX H041 H041 H 0 0 N N N N N N ?      ?      ?      6.287  5.552  8.979  H041 A1MAX 62 
A1MAX H061 H061 H 0 0 N N N N N N ?      ?      ?      7.067  8.022  5.453  H061 A1MAX 63 
A1MAX H111 H111 H 0 0 N N N N N N ?      ?      ?      4.942  6.893  4.196  H111 A1MAX 64 
# 
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 
A1MAX C01 B02  SING N N 1  
A1MAX C01 B04  SING N N 2  
A1MAX C01 B05  SING N N 3  
A1MAX C01 B07  SING N N 4  
A1MAX C01 B08  SING N N 5  
A1MAX C01 C13  SING N N 6  
A1MAX B02 C03  SING N N 7  
A1MAX B02 B04  SING N N 8  
A1MAX B02 B08  SING N N 9  
A1MAX B02 B09  SING N N 10 
A1MAX C03 B04  SING N N 11 
A1MAX C03 B09  SING N N 12 
A1MAX C03 B10  SING N N 13 
A1MAX C03 B12  SING N N 14 
A1MAX C03 C14  SING N N 15 
A1MAX B05 B04  SING N N 16 
A1MAX B12 B04  SING N N 17 
A1MAX B05 B06  SING N N 18 
A1MAX B05 B07  SING N N 19 
A1MAX B12 B05  SING N N 20 
A1MAX B06 B07  SING N N 21 
A1MAX B06 B10  SING N N 22 
A1MAX B06 B11  SING N N 23 
A1MAX B12 B06  SING N N 24 
A1MAX B08 B07  SING N N 25 
A1MAX B07 B11  SING N N 26 
A1MAX B09 B08  SING N N 27 
A1MAX B08 B11  SING N N 28 
A1MAX B10 B09  SING N N 29 
A1MAX B09 B11  SING N N 30 
A1MAX B10 B11  SING N N 31 
A1MAX B12 B10  SING N N 32 
A1MAX C13 C20  DOUB Y N 33 
A1MAX C13 C24  SING Y N 34 
A1MAX C14 C15  DOUB Y N 35 
A1MAX C14 C19  SING Y N 36 
A1MAX C15 C16  SING Y N 37 
A1MAX C16 C17  DOUB Y N 38 
A1MAX C17 C18  SING Y N 39 
A1MAX C17 C25  SING N N 40 
A1MAX C18 C19  DOUB Y N 41 
A1MAX C20 C21  SING Y N 42 
A1MAX C21 C22  DOUB Y N 43 
A1MAX C22 C23  SING Y N 44 
A1MAX C22 O27  SING N N 45 
A1MAX C23 C24  DOUB Y N 46 
A1MAX C25 O26  SING N N 47 
A1MAX C25 C30  SING N N 48 
A1MAX C25 C34  SING N N 49 
A1MAX O27 C28  SING N N 50 
A1MAX C28 C29  SING N N 51 
A1MAX C29 C38  SING N N 52 
A1MAX C30 F31  SING N N 53 
A1MAX C30 F32  SING N N 54 
A1MAX C30 F33  SING N N 55 
A1MAX C34 F35  SING N N 56 
A1MAX C34 F36  SING N N 57 
A1MAX C34 F37  SING N N 58 
A1MAX C38 O39  DOUB N N 59 
A1MAX C38 O40  SING N N 60 
A1MAX C15 H151 SING N N 61 
A1MAX C20 H201 SING N N 62 
A1MAX C21 H211 SING N N 63 
A1MAX C24 H241 SING N N 64 
A1MAX C28 H281 SING N N 65 
A1MAX C28 H282 SING N N 66 
A1MAX C16 H161 SING N N 67 
A1MAX C18 H181 SING N N 68 
A1MAX C19 H191 SING N N 69 
A1MAX C23 H231 SING N N 70 
A1MAX C29 H291 SING N N 71 
A1MAX C29 H292 SING N N 72 
A1MAX O26 H261 SING N N 73 
A1MAX O40 H1   SING N N 74 
A1MAX B12 H121 SING N N 75 
A1MAX B10 H101 SING N N 76 
A1MAX B09 H091 SING N N 77 
A1MAX B02 H021 SING N N 78 
A1MAX B08 H081 SING N N 79 
A1MAX B07 H071 SING N N 80 
A1MAX B05 H051 SING N N 81 
A1MAX B04 H041 SING N N 82 
A1MAX B06 H061 SING N N 83 
A1MAX B11 H111 SING N N 84 
# 
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 
A1MAX InChI            InChI                1.06  "InChI=1S/C20H24B10F6O4/c31-17(32,33)16(39,18(34,35)36)11-1-3-12(4-2-11)19-21-20(13-5-7-14(8-6-13)40-10-9-15(37)38)22(19,21)24(19)26(20,22)28(20)25(20,21)23(19,21)27(19,24)29(23,25,28)30(24,26,27)28/h1-8,21-30,39H,9-10H2,(H,37,38)" 
A1MAX InChIKey         InChI                1.06  IFINRYMCFWTIFB-UHFFFAOYSA-N                                                                                                                                                                                                             
A1MAX SMILES_CANONICAL CACTVS               3.385 "OC(=O)CCOc1ccc(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"                                               
A1MAX SMILES           CACTVS               3.385 "OC(=O)CCOc1ccc(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"                                               
A1MAX 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)OCCC(=O)O)c1ccc(cc1)C(C(F)(F)F)(C(F)(F)F)O"                                                                                             
A1MAX 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)OCCC(=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 
A1MAX "Create component"   2025-07-07 PDBJ 
A1MAX "Modify formula"     2025-11-20 PDBJ 
A1MAX "Other modification" 2025-11-25 PDBJ 
A1MAX "Initial release"    2025-12-03 RCSB 
# 
