data_A1MAV
# 
_chem_comp.id                                    A1MAV 
_chem_comp.name                                  "(S)-5-[4-{7-(4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl)-1,7-dicarba-closo-dodecaboran-1-yl}phenoxy]-4-hydroxypentanoic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C22 H28 B10 F6 O5" 
_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                        594.555 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ? 
_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        9VOG 
_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 
A1MAV C13  C1   C 0 1 Y N N N N N 14.147 6.277  23.033 6.706  3.213  6.612  C13  A1MAV 1  
A1MAV C15  C2   C 0 1 Y N N N N N 10.790 3.016  26.641 2.930  7.956  8.337  C15  A1MAV 2  
A1MAV C17  C3   C 0 1 Y N N N N N 10.108 0.778  27.113 2.540  8.790  10.579 C17  A1MAV 3  
A1MAV C20  C4   C 0 1 Y N N N N N 14.569 7.564  22.826 7.087  2.489  7.718  C20  A1MAV 4  
A1MAV C21  C5   C 0 1 Y N N N N N 14.445 8.198  21.635 7.636  1.222  7.577  C21  A1MAV 5  
A1MAV C22  C6   C 0 1 Y N N N N N 13.856 7.567  20.545 7.909  0.724  6.311  C22  A1MAV 6  
A1MAV C24  C7   C 0 1 Y N N N N N 13.521 5.678  21.955 6.967  2.711  5.360  C24  A1MAV 7  
A1MAV C28  C8   C 0 1 N N N N N N 14.663 8.633  18.729 9.469  -0.912 5.305  C28  A1MAV 8  
A1MAV B02  B1   B 0 1 N N N N N N 13.695 3.927  24.475 4.757  5.200  7.047  B02  A1MAV 9  
A1MAV B04  B2   B 0 1 N N N N N N 12.827 5.139  25.283 5.912  5.406  8.058  B04  A1MAV 10 
A1MAV B05  B3   B 0 1 N N N N N N 13.935 6.342  25.802 7.217  5.638  7.255  B05  A1MAV 11 
A1MAV B06  B4   B 0 1 N N N N N N 14.992 5.589  27.009 7.059  6.951  6.444  B06  A1MAV 12 
A1MAV B07  B5   B 0 1 N N N N N N 15.521 5.855  25.350 6.872  5.584  5.747  B07  A1MAV 13 
A1MAV B08  B6   B 0 1 N N N N N N 15.357 4.360  24.494 5.353  5.307  5.617  B08  A1MAV 14 
A1MAV B09  B7   B 0 1 N N N N N N 14.711 3.141  25.636 4.599  6.510  6.233  B09  A1MAV 15 
A1MAV B10  B8   B 0 1 N N N N N N 14.499 3.908  27.172 5.653  7.526  6.743  B10  A1MAV 16 
A1MAV B11  B9   B 0 1 N N N N N N 15.888 4.343  26.187 5.903  6.746  5.430  B11  A1MAV 17 
A1MAV B12  B10  B 0 1 N N N N N N 13.292 5.121  26.949 6.467  6.842  7.871  B12  A1MAV 18 
A1MAV C01  C9   C 0 1 N N N N N N 14.219 5.581  24.286 6.168  4.621  6.741  C01  A1MAV 19 
A1MAV C03  C10  C 0 1 N N N N N N 13.156 3.632  26.138 4.944  6.579  7.745  C03  A1MAV 20 
A1MAV C14  C11  C 0 1 Y N N N N N 12.135 2.673  26.512 4.071  7.309  8.746  C14  A1MAV 21 
A1MAV C16  C12  C 0 1 Y N N N N N 9.812  2.092  26.925 2.159  8.674  9.237  C16  A1MAV 22 
A1MAV C18  C13  C 0 1 Y N N N N N 11.437 0.420  26.947 3.726  8.155  10.967 C18  A1MAV 23 
A1MAV C19  C14  C 0 1 Y N N N N N 12.393 1.328  26.654 4.480  7.436  10.052 C19  A1MAV 24 
A1MAV C23  C15  C 0 1 Y N N N N N 13.393 6.288  20.759 7.531  1.463  5.194  C23  A1MAV 25 
A1MAV C25  C16  C 0 1 N N N N N N 9.082  -0.255 27.415 1.693  9.602  11.594 C25  A1MAV 26 
A1MAV C29  C17  C 0 1 N N R N N N 14.668 7.998  17.396 10.813 -0.246 5.605  C29  A1MAV 27 
A1MAV C30  C18  C 0 1 N N N N N N 13.603 8.029  13.976 12.707 -3.047 5.660  C30  A1MAV 28 
A1MAV C31  C19  C 0 1 N N N N N N 14.595 8.661  14.924 13.062 -1.593 5.515  C31  A1MAV 29 
A1MAV C32  C20  C 0 1 N N N N N N 14.092 8.911  16.311 12.001 -0.761 4.788  C32  A1MAV 30 
A1MAV C36  C21  C 0 1 N N N N N N 8.543  -0.822 26.018 1.609  11.100 11.182 C36  A1MAV 31 
A1MAV C40  C22  C 0 1 N N N N N N 7.837  0.318  28.199 0.285  8.980  11.784 C40  A1MAV 32 
A1MAV F37  F1   F 0 1 N N N N N N 9.461  -1.396 25.446 0.809  11.336 10.141 F37  A1MAV 33 
A1MAV F38  F2   F 0 1 N N N N N N 8.092  0.055  25.250 2.808  11.587 10.860 F38  A1MAV 34 
A1MAV F39  F3   F 0 1 N N N N N N 7.675  -1.589 26.115 1.150  11.854 12.181 F39  A1MAV 35 
A1MAV F41  F4   F 0 1 N N N N N N 8.235  0.904  29.199 -0.330 9.493  12.850 F41  A1MAV 36 
A1MAV F42  F5   F 0 1 N N N N N N 7.097  -0.534 28.541 0.354  7.663  11.983 F42  A1MAV 37 
A1MAV F43  F6   F 0 1 N N N N N N 7.109  1.130  27.552 -0.538 9.169  10.751 F43  A1MAV 38 
A1MAV O26  O1   O 0 1 N N N N N N 9.569  -1.328 28.071 2.282  9.603  12.871 O26  A1MAV 39 
A1MAV O27  O2   O 0 1 N N N N N N 13.708 8.161  19.434 8.484  -0.534 6.309  O27  A1MAV 40 
A1MAV O33  O3   O 0 1 N N N N N N 13.425 6.895  14.068 12.082 -3.497 6.606  O33  A1MAV 41 
A1MAV O34  O4   O 0 1 N N N N N N 13.078 8.687  13.181 13.135 -3.786 4.660  O34  A1MAV 42 
A1MAV O35  O5   O 0 1 N N N N N N 15.898 7.652  17.200 10.724 1.163  5.384  O35  A1MAV 43 
A1MAV H151 H1   H 0 0 N N N N N N 10.504 4.050  26.513 2.650  7.894  7.442  H151 A1MAV 44 
A1MAV H201 H2   H 0 0 N N N N N N 15.021 8.097  23.649 6.935  2.834  8.582  H201 A1MAV 45 
A1MAV H211 H3   H 0 0 N N N N N N 14.809 9.209  21.531 7.891  0.730  8.342  H211 A1MAV 46 
A1MAV H241 H4   H 0 0 N N N N N N 13.119 4.683  22.076 6.740  3.215  4.597  H241 A1MAV 47 
A1MAV H281 H5   H 0 0 N N N N N N 14.529 9.719  18.615 9.164  -0.655 4.409  H281 A1MAV 48 
A1MAV H282 H6   H 0 0 N N N N N N 15.621 8.432  19.232 9.578  -1.888 5.314  H282 A1MAV 49 
A1MAV H161 H7   H 0 0 N N N N N N 8.785  2.417  27.001 1.367  9.089  8.939  H161 A1MAV 50 
A1MAV H181 H8   H 0 0 N N N N N N 11.717 -0.618 27.055 4.018  8.208  11.861 H181 A1MAV 51 
A1MAV H191 H9   H 0 0 N N N N N N 13.408 0.983  26.525 5.277  7.018  10.335 H191 A1MAV 52 
A1MAV H231 H10  H 0 0 N N N N N N 12.915 5.759  19.948 7.686  1.132  4.324  H231 A1MAV 53 
A1MAV H291 H11  H 0 0 N N N N N N 14.023 7.108  17.446 11.004 -0.362 6.575  H291 A1MAV 54 
A1MAV H311 H12  H 0 0 N N N N N N 15.468 7.995  14.995 13.909 -1.524 5.024  H311 A1MAV 55 
A1MAV H312 H13  H 0 0 N N N N N N 14.904 9.626  14.497 13.214 -1.217 6.410  H312 A1MAV 56 
A1MAV H321 H14  H 0 0 N N N N N N 13.000 8.781  16.304 12.456 0.014  4.390  H321 A1MAV 57 
A1MAV H322 H15  H 0 0 N N N N N N 14.336 9.950  16.578 11.657 -1.298 4.038  H322 A1MAV 58 
A1MAV H261 H16  H 0 0 N N N N N N 8.866  -1.947 28.232 1.917  10.011 13.515 H261 A1MAV 59 
A1MAV H1   H17  H 0 1 N N N N N N 12.506 8.146  12.650 12.921 -4.631 4.758  H1   A1MAV 60 
A1MAV H351 H18  H 0 0 N N N N N N 15.978 7.232  16.352 11.368 1.586  5.784  H351 A1MAV 61 
A1MAV H121 H121 H 0 0 N N N N N N ?      ?      ?      6.918  7.414  8.695  H121 A1MAV 62 
A1MAV H091 H091 H 0 0 N N N N N N ?      ?      ?      3.634  6.817  5.806  H091 A1MAV 63 
A1MAV H101 H101 H 0 0 N N N N N N ?      ?      ?      5.462  8.609  6.743  H101 A1MAV 64 
A1MAV H021 H021 H 0 0 N N N N N N ?      ?      ?      3.897  4.551  7.270  H021 A1MAV 65 
A1MAV H041 H041 H 0 0 N N N N N N ?      ?      ?      5.914  4.914  9.042  H041 A1MAV 66 
A1MAV H081 H081 H 0 0 N N N N N N ?      ?      ?      4.928  4.745  4.773  H081 A1MAV 67 
A1MAV H051 H051 H 0 0 N N N N N N ?      ?      ?      8.195  5.310  7.638  H051 A1MAV 68 
A1MAV H111 H111 H 0 0 N N N N N N ?      ?      ?      5.898  7.244  4.450  H111 A1MAV 69 
A1MAV H061 H061 H 0 0 N N N N N N ?      ?      ?      7.920  7.599  6.222  H061 A1MAV 70 
A1MAV H071 H071 H 0 0 N N N N N N ?      ?      ?      7.614  5.274  4.997  H071 A1MAV 71 
# 
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 
A1MAV C01 B02  SING N N 1  
A1MAV C01 B04  SING N N 2  
A1MAV C01 B05  SING N N 3  
A1MAV C01 B07  SING N N 4  
A1MAV C01 B08  SING N N 5  
A1MAV C01 C13  SING N N 6  
A1MAV B02 C03  SING N N 7  
A1MAV B02 B04  SING N N 8  
A1MAV B02 B08  SING N N 9  
A1MAV B02 B09  SING N N 10 
A1MAV C03 B04  SING N N 11 
A1MAV C03 B09  SING N N 12 
A1MAV C03 B10  SING N N 13 
A1MAV C03 B12  SING N N 14 
A1MAV C03 C14  SING N N 15 
A1MAV B05 B04  SING N N 16 
A1MAV B12 B04  SING N N 17 
A1MAV B05 B06  SING N N 18 
A1MAV B05 B07  SING N N 19 
A1MAV B12 B05  SING N N 20 
A1MAV B06 B07  SING N N 21 
A1MAV B06 B10  SING N N 22 
A1MAV B06 B11  SING N N 23 
A1MAV B12 B06  SING N N 24 
A1MAV B08 B07  SING N N 25 
A1MAV B07 B11  SING N N 26 
A1MAV B09 B08  SING N N 27 
A1MAV B08 B11  SING N N 28 
A1MAV B10 B09  SING N N 29 
A1MAV B09 B11  SING N N 30 
A1MAV B10 B11  SING N N 31 
A1MAV B12 B10  SING N N 32 
A1MAV C13 C20  DOUB Y N 33 
A1MAV C24 C13  SING Y N 34 
A1MAV C14 C15  DOUB Y N 35 
A1MAV C19 C14  SING Y N 36 
A1MAV C15 C16  SING Y N 37 
A1MAV C16 C17  DOUB Y N 38 
A1MAV C17 C18  SING Y N 39 
A1MAV C17 C25  SING N N 40 
A1MAV C18 C19  DOUB Y N 41 
A1MAV C20 C21  SING Y N 42 
A1MAV C21 C22  DOUB Y N 43 
A1MAV C22 C23  SING Y N 44 
A1MAV C22 O27  SING N N 45 
A1MAV C23 C24  DOUB Y N 46 
A1MAV C25 O26  SING N N 47 
A1MAV C25 C36  SING N N 48 
A1MAV C25 C40  SING N N 49 
A1MAV O27 C28  SING N N 50 
A1MAV C28 C29  SING N N 51 
A1MAV C32 C29  SING N N 52 
A1MAV C29 O35  SING N N 53 
A1MAV C30 C31  SING N N 54 
A1MAV C30 O33  DOUB N N 55 
A1MAV C30 O34  SING N N 56 
A1MAV C31 C32  SING N N 57 
A1MAV C36 F37  SING N N 58 
A1MAV C36 F38  SING N N 59 
A1MAV C36 F39  SING N N 60 
A1MAV C40 F41  SING N N 61 
A1MAV C40 F42  SING N N 62 
A1MAV C40 F43  SING N N 63 
A1MAV C15 H151 SING N N 64 
A1MAV C20 H201 SING N N 65 
A1MAV C21 H211 SING N N 66 
A1MAV C24 H241 SING N N 67 
A1MAV C28 H281 SING N N 68 
A1MAV C28 H282 SING N N 69 
A1MAV C16 H161 SING N N 70 
A1MAV C18 H181 SING N N 71 
A1MAV C19 H191 SING N N 72 
A1MAV C23 H231 SING N N 73 
A1MAV C29 H291 SING N N 74 
A1MAV C31 H311 SING N N 75 
A1MAV C31 H312 SING N N 76 
A1MAV C32 H321 SING N N 77 
A1MAV C32 H322 SING N N 78 
A1MAV O26 H261 SING N N 79 
A1MAV O34 H1   SING N N 80 
A1MAV O35 H351 SING N N 81 
A1MAV B12 H121 SING N N 82 
A1MAV B09 H091 SING N N 83 
A1MAV B10 H101 SING N N 84 
A1MAV B02 H021 SING N N 85 
A1MAV B04 H041 SING N N 86 
A1MAV B08 H081 SING N N 87 
A1MAV B05 H051 SING N N 88 
A1MAV B11 H111 SING N N 89 
A1MAV B06 H061 SING N N 90 
A1MAV B07 H071 SING N N 91 
# 
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 
A1MAV InChI            InChI                1.06  "InChI=1S/C22H28B10F6O5/c33-19(34,35)18(42,20(36,37)38)12-1-3-13(4-2-12)21-23-22(14-5-8-16(9-6-14)43-11-15(39)7-10-17(40)41)24(21,23)26(21)28(22,24)30(22)27(22,23)25(21,23)29(21,26)31(25,27,30)32(26,28,29)30/h1-6,8-9,15,23-32,39,42H,7,10-11H2,(H,40,41)/t15-/m1/s1" 
A1MAV InChIKey         InChI                1.06  XYIZGQRUOUNGBF-OAHLLOKOSA-N                                                                                                                                                                                                                                              
A1MAV SMILES_CANONICAL CACTVS               3.385 "O[C@H](CCC(O)=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"                                                                       
A1MAV SMILES           CACTVS               3.385 "O[CH](CCC(O)=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"                                                                        
A1MAV 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)OC[C@@H](CCC(=O)O)O)c1ccc(cc1)C(C(F)(F)F)(C(F)(F)F)O"                                                                                                                    
A1MAV 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(CCC(=O)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 
A1MAV "Create component"   2025-07-07 PDBJ 
A1MAV "Modify formula"     2025-11-04 PDBJ 
A1MAV "Other modification" 2025-11-25 PDBJ 
A1MAV "Initial release"    2025-12-03 RCSB 
# 
