data_A1MAU
# 
_chem_comp.id                                    A1MAU 
_chem_comp.name                                  "4-[4-{7-(4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl)-1,7-dicarba-closo-dodecaboran-1-yl}-2-methylphenoxy]butyric acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C22 H28 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                        578.556 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1MAU 
_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        9VOL 
_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 
A1MAU C13  C1   C 0 1 Y N N N N N 14.155 6.315  23.054 4.311  4.583  5.612  C13  A1MAU 1  
A1MAU C15  C2   C 0 1 Y N N N N N 10.642 3.289  26.621 3.756  8.449  8.494  C15  A1MAU 2  
A1MAU C17  C3   C 0 1 Y N N N N N 10.006 0.966  27.135 3.065  9.101  10.714 C17  A1MAU 3  
A1MAU C20  C4   C 0 1 Y N N N N N 14.394 5.451  21.966 3.425  3.804  6.340  C20  A1MAU 4  
A1MAU C21  C5   C 0 1 Y N N N N N 14.687 5.947  20.676 2.250  3.304  5.782  C21  A1MAU 5  
A1MAU C22  C6   C 0 1 Y N N N N N 14.761 7.333  20.478 1.930  3.703  4.473  C22  A1MAU 6  
A1MAU C24  C7   C 0 1 Y N N N N N 14.259 7.704  22.863 3.961  4.972  4.343  C24  A1MAU 7  
A1MAU C28  C8   C 0 1 N N N N N N 14.974 9.171  18.994 -0.124 3.850  3.055  C28  A1MAU 8  
A1MAU B02  B1   B 0 1 N N N N N N 13.548 4.009  24.495 5.103  6.650  6.678  B02  A1MAU 9  
A1MAU B04  B2   B 0 1 N N N N N N 12.583 5.289  25.272 5.245  5.569  7.776  B04  A1MAU 10 
A1MAU B05  B3   B 0 1 N N N N N N 13.685 6.549  25.834 6.449  4.671  7.405  B05  A1MAU 11 
A1MAU B06  B4   B 0 1 N N N N N N 14.760 5.848  27.077 7.720  5.560  7.441  B06  A1MAU 12 
A1MAU B07  B5   B 0 1 N N N N N N 15.342 6.049  25.425 7.055  5.207  6.083  B07  A1MAU 13 
A1MAU B08  B6   B 0 1 N N N N N N 15.240 4.487  24.587 6.225  6.435  5.640  B08  A1MAU 14 
A1MAU B09  B7   B 0 1 N N N N N N 14.619 3.298  25.733 6.365  7.541  6.720  B09  A1MAU 15 
A1MAU B10  B8   B 0 1 N N N N N N 14.317 4.152  27.270 7.291  7.001  7.837  B10  A1MAU 16 
A1MAU B11  B9   B 0 1 N N N N N N 15.723 4.569  26.296 7.579  6.647  6.354  B11  A1MAU 17 
A1MAU B12  B10  B 0 1 N N N N N N 13.056 5.373  26.986 6.600  5.779  8.485  B12  A1MAU 18 
A1MAU C01  C9   C 0 1 N N N N N N 14.009 5.662  24.415 5.513  5.210  6.288  C01  A1MAU 19 
A1MAU C03  C10  C 0 1 N N N N N N 13.062 3.894  26.133 5.750  7.006  8.042  C03  A1MAU 20 
A1MAU C14  C11  C 0 1 Y N N N N N 11.979 2.883  26.479 4.852  7.779  8.989  C14  A1MAU 21 
A1MAU C16  C12  C 0 1 Y N N N N N 9.656  2.324  26.938 2.878  9.106  9.330  C16  A1MAU 22 
A1MAU C18  C13  C 0 1 Y N N N N N 11.350 0.576  26.980 4.161  8.381  11.210 C18  A1MAU 23 
A1MAU C19  C14  C 0 1 Y N N N N N 12.308 1.532  26.652 5.032  7.721  10.351 C19  A1MAU 24 
A1MAU C23  C15  C 0 1 Y N N N N N 14.562 8.216  21.573 2.809  4.501  3.753  C23  A1MAU 25 
A1MAU C25  C16  C 0 1 N N N N N N 8.935  -0.109 27.434 2.072  9.823  11.663 C25  A1MAU 26 
A1MAU C29  C17  C 0 1 N N N N N N 13.465 9.500  18.802 -0.701 5.163  3.655  C29  A1MAU 27 
A1MAU C30  C18  C 0 1 N N N N N N 12.719 8.347  18.076 -0.111 6.467  3.129  C30  A1MAU 28 
A1MAU C31  C19  C 0 1 N N N N N N 13.250 8.209  16.629 0.361  7.427  4.190  C31  A1MAU 29 
A1MAU C34  C20  C 0 1 N N N N N N 7.704  0.504  28.167 1.849  11.312 11.262 C34  A1MAU 30 
A1MAU C38  C21  C 0 1 N N N N N N 8.477  -0.666 26.056 0.731  9.043  11.728 C38  A1MAU 31 
A1MAU C42  C22  C 0 1 N N N N N N 14.918 4.966  19.463 1.312  2.422  6.570  C42  A1MAU 32 
A1MAU F35  F1   F 0 1 N N N N N N 8.169  1.105  29.282 1.037  11.485 10.218 F35  A1MAU 33 
A1MAU F36  F2   F 0 1 N N N N N N 6.975  1.376  27.382 2.997  11.919 10.961 F36  A1MAU 34 
A1MAU F37  F3   F 0 1 N N N N N N 6.900  -0.506 28.563 1.308  12.004 12.266 F37  A1MAU 35 
A1MAU F39  F4   F 0 1 N N N N N N 7.971  0.323  25.250 -0.063 9.510  12.692 F39  A1MAU 36 
A1MAU F40  F5   F 0 1 N N N N N N 9.544  -1.312 25.493 0.927  7.750  11.992 F40  A1MAU 37 
A1MAU F41  F6   F 0 1 N N N N N N 7.509  -1.594 26.228 0.024  9.100  10.598 F41  A1MAU 38 
A1MAU O26  O1   O 0 1 N N N N N N 9.460  -1.223 28.137 2.559  9.860  12.981 O26  A1MAU 39 
A1MAU O27  O2   O 0 1 N N N N N N 15.073 7.763  19.144 0.747  3.181  4.006  O27  A1MAU 40 
A1MAU O32  O3   O 0 1 N N N N N N 13.717 7.095  16.268 1.467  7.368  4.704  O32  A1MAU 41 
A1MAU O33  O4   O 0 1 N N N N N N 13.236 9.187  15.814 -0.530 8.341  4.505  O33  A1MAU 42 
A1MAU H151 H1   H 0 0 N N N N N N 10.369 4.326  26.490 3.607  8.481  7.570  H151 A1MAU 43 
A1MAU H201 H2   H 0 0 N N N N N N 14.352 4.383  22.123 3.638  3.567  7.227  H201 A1MAU 44 
A1MAU H241 H3   H 0 0 N N N N N N 14.109 8.379  23.693 4.527  5.533  3.850  H241 A1MAU 45 
A1MAU H281 H4   H 0 0 N N N N N N 15.360 9.675  19.892 -0.867 3.250  2.825  H281 A1MAU 46 
A1MAU H282 H5   H 0 0 N N N N N N 15.548 9.499  18.115 0.372  4.037  2.226  H282 A1MAU 47 
A1MAU H161 H6   H 0 0 N N N N N N 8.624  2.627  27.031 2.148  9.571  8.956  H161 A1MAU 48 
A1MAU H181 H7   H 0 0 N N N N N N 11.636 -0.457 27.114 4.319  8.345  12.139 H181 A1MAU 49 
A1MAU H191 H8   H 0 0 N N N N N N 13.335 1.223  26.527 5.766  7.249  10.706 H191 A1MAU 50 
A1MAU H231 H9   H 0 0 N N N N N N 14.642 9.283  21.424 2.602  4.758  2.871  H231 A1MAU 51 
A1MAU H291 H10  H 0 0 N N N N N N 13.005 9.658  19.789 -0.581 5.135  4.628  H291 A1MAU 52 
A1MAU H292 H11  H 0 0 N N N N N N 13.373 10.418 18.203 -1.666 5.176  3.487  H292 A1MAU 53 
A1MAU H301 H12  H 0 0 N N N N N N 12.887 7.405  18.618 -0.790 6.918  2.582  H301 A1MAU 54 
A1MAU H302 H13  H 0 0 N N N N N N 11.642 8.568  18.050 0.648  6.271  2.539  H302 A1MAU 55 
A1MAU H421 H14  H 0 0 N N N N N N 13.958 4.765  18.965 0.429  2.827  6.599  H421 A1MAU 56 
A1MAU H422 H15  H 0 0 N N N N N N 15.613 5.427  18.746 1.641  2.312  7.479  H422 A1MAU 57 
A1MAU H423 H16  H 0 0 N N N N N N 15.345 4.021  19.832 1.251  1.550  6.145  H423 A1MAU 58 
A1MAU H261 H17  H 0 0 N N N N N N 8.767  -1.853 28.296 2.099  10.204 13.601 H261 A1MAU 59 
A1MAU H1   H18  H 0 1 N N N N N N 13.610 8.914  14.984 -0.234 8.892  5.121  H1   A1MAU 60 
A1MAU H121 H121 H 0 0 N N N N N N ?      ?      ?      6.756  5.511  9.540  H121 A1MAU 61 
A1MAU H101 H101 H 0 0 N N N N N N ?      ?      ?      7.953  7.667  8.411  H101 A1MAU 62 
A1MAU H091 H091 H 0 0 N N N N N N ?      ?      ?      6.332  8.609  6.458  H091 A1MAU 63 
A1MAU H021 H021 H 0 0 N N N N N N ?      ?      ?      4.131  7.026  6.327  H021 A1MAU 64 
A1MAU H081 H081 H 0 0 N N N N N N ?      ?      ?      6.136  6.725  4.583  H081 A1MAU 65 
A1MAU H071 H071 H 0 0 N N N N N N ?      ?      ?      7.542  4.542  5.355  H071 A1MAU 66 
A1MAU H051 H051 H 0 0 N N N N N N ?      ?      ?      6.481  3.603  7.667  H051 A1MAU 67 
A1MAU H041 H041 H 0 0 N N N N N N ?      ?      ?      4.395  5.210  8.374  H041 A1MAU 68 
A1MAU H061 H061 H 0 0 N N N N N N ?      ?      ?      8.703  5.154  7.724  H061 A1MAU 69 
A1MAU H111 H111 H 0 0 N N N N N N ?      ?      ?      8.452  7.052  5.822  H111 A1MAU 70 
# 
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 
A1MAU C01 B02  SING N N 1  
A1MAU C01 B04  SING N N 2  
A1MAU C01 B05  SING N N 3  
A1MAU C01 B07  SING N N 4  
A1MAU C01 B08  SING N N 5  
A1MAU C01 C13  SING N N 6  
A1MAU B02 C03  SING N N 7  
A1MAU B02 B04  SING N N 8  
A1MAU B02 B08  SING N N 9  
A1MAU B02 B09  SING N N 10 
A1MAU C03 B04  SING N N 11 
A1MAU C03 B09  SING N N 12 
A1MAU C03 B10  SING N N 13 
A1MAU C03 B12  SING N N 14 
A1MAU C03 C14  SING N N 15 
A1MAU B05 B04  SING N N 16 
A1MAU B12 B04  SING N N 17 
A1MAU B05 B06  SING N N 18 
A1MAU B05 B07  SING N N 19 
A1MAU B12 B05  SING N N 20 
A1MAU B06 B07  SING N N 21 
A1MAU B06 B10  SING N N 22 
A1MAU B06 B11  SING N N 23 
A1MAU B12 B06  SING N N 24 
A1MAU B08 B07  SING N N 25 
A1MAU B07 B11  SING N N 26 
A1MAU B09 B08  SING N N 27 
A1MAU B08 B11  SING N N 28 
A1MAU B10 B09  SING N N 29 
A1MAU B09 B11  SING N N 30 
A1MAU B10 B11  SING N N 31 
A1MAU B12 B10  SING N N 32 
A1MAU C13 C20  DOUB Y N 33 
A1MAU C13 C24  SING Y N 34 
A1MAU C14 C15  DOUB Y N 35 
A1MAU C14 C19  SING Y N 36 
A1MAU C15 C16  SING Y N 37 
A1MAU C16 C17  DOUB Y N 38 
A1MAU C17 C18  SING Y N 39 
A1MAU C17 C25  SING N N 40 
A1MAU C18 C19  DOUB Y N 41 
A1MAU C20 C21  SING Y N 42 
A1MAU C21 C22  DOUB Y N 43 
A1MAU C21 C42  SING N N 44 
A1MAU C22 C23  SING Y N 45 
A1MAU C22 O27  SING N N 46 
A1MAU C23 C24  DOUB Y N 47 
A1MAU C25 O26  SING N N 48 
A1MAU C25 C34  SING N N 49 
A1MAU C25 C38  SING N N 50 
A1MAU O27 C28  SING N N 51 
A1MAU C28 C29  SING N N 52 
A1MAU C29 C30  SING N N 53 
A1MAU C30 C31  SING N N 54 
A1MAU C31 O32  DOUB N N 55 
A1MAU C31 O33  SING N N 56 
A1MAU C34 F35  SING N N 57 
A1MAU C34 F36  SING N N 58 
A1MAU C34 F37  SING N N 59 
A1MAU C38 F39  SING N N 60 
A1MAU C38 F40  SING N N 61 
A1MAU C38 F41  SING N N 62 
A1MAU C15 H151 SING N N 63 
A1MAU C20 H201 SING N N 64 
A1MAU C24 H241 SING N N 65 
A1MAU C28 H281 SING N N 66 
A1MAU C28 H282 SING N N 67 
A1MAU C16 H161 SING N N 68 
A1MAU C18 H181 SING N N 69 
A1MAU C19 H191 SING N N 70 
A1MAU C23 H231 SING N N 71 
A1MAU C29 H291 SING N N 72 
A1MAU C29 H292 SING N N 73 
A1MAU C30 H301 SING N N 74 
A1MAU C30 H302 SING N N 75 
A1MAU C42 H421 SING N N 76 
A1MAU C42 H422 SING N N 77 
A1MAU C42 H423 SING N N 78 
A1MAU O26 H261 SING N N 79 
A1MAU O33 H1   SING N N 80 
A1MAU B12 H121 SING N N 81 
A1MAU B10 H101 SING N N 82 
A1MAU B09 H091 SING N N 83 
A1MAU B02 H021 SING N N 84 
A1MAU B08 H081 SING N N 85 
A1MAU B07 H071 SING N N 86 
A1MAU B05 H051 SING N N 87 
A1MAU B04 H041 SING N N 88 
A1MAU B06 H061 SING N N 89 
A1MAU B11 H111 SING N N 90 
# 
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 
A1MAU InChI            InChI                1.06  "InChI=1S/C22H28B10F6O4/c1-12-11-15(8-9-16(12)42-10-2-3-17(39)40)22-23-21(14-6-4-13(5-7-14)18(41,19(33,34)35)20(36,37)38)24(22,23)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/h4-9,11,23-32,41H,2-3,10H2,1H3,(H,39,40)" 
A1MAU InChIKey         InChI                1.06  ZOHWYNYTYWWWEN-UHFFFAOYSA-N                                                                                                                                                                                                                            
A1MAU SMILES_CANONICAL CACTVS               3.385 "Cc1cc(ccc1OCCCC(O)=O)[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]%12%14([BH]58%13%19)[C]%15%17%18%20c%21ccc(cc%21)C(O)(C(F)(F)F)C(F)(F)F"                                                          
A1MAU SMILES           CACTVS               3.385 "Cc1cc(ccc1OCCCC(O)=O)[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]%12%14([BH]58%13%19)[C]%15%17%18%20c%21ccc(cc%21)C(O)(C(F)(F)F)C(F)(F)F"                                                          
A1MAU 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(c(c1)C)OCCCC(=O)O)c1ccc(cc1)C(C(F)(F)F)(C(F)(F)F)O"                                                                                                        
A1MAU 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(c(c1)C)OCCCC(=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 
A1MAU "Create component"   2025-07-07 PDBJ 
A1MAU "Modify formula"     2025-11-20 PDBJ 
A1MAU "Other modification" 2025-11-25 PDBJ 
A1MAU "Modify atom id"     2025-11-27 PDBJ 
A1MAU "Initial release"    2025-12-03 RCSB 
# 
