data_A1MAY
# 
_chem_comp.id                                    A1MAY 
_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}phenoxy]butyric acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C21 H26 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                        564.529 
_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        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   Y 
_chem_comp.pdbx_model_coordinates_db_code        9VOJ 
_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 
A1MAY C13  C1   C 0 1 Y N N N N N 14.322 6.130  23.211 ? ? ? C13  A1MAY 1  
A1MAY C15  C2   C 0 1 Y N N N N N 10.734 3.184  26.895 ? ? ? C15  A1MAY 2  
A1MAY C17  C3   C 0 1 Y N N N N N 10.063 0.730  27.323 ? ? ? C17  A1MAY 3  
A1MAY C20  C4   C 0 1 Y N N N N N 14.548 7.588  22.961 ? ? ? C20  A1MAY 4  
A1MAY C21  C5   C 0 1 Y N N N N N 14.794 8.077  21.545 ? ? ? C21  A1MAY 5  
A1MAY C22  C6   C 0 1 Y N N N N N 14.851 7.144  20.356 ? ? ? C22  A1MAY 6  
A1MAY C24  C7   C 0 1 Y N N N N N 14.392 5.186  22.040 ? ? ? C24  A1MAY 7  
A1MAY C28  C8   C 0 1 N N N N N N 14.794 8.912  18.895 ? ? ? C28  A1MAY 8  
A1MAY B02  B1   B 0 1 N N N N N N 13.847 3.946  24.880 ? ? ? B02  A1MAY 9  
A1MAY B04  B2   B 0 1 N N N N N N 12.843 5.093  25.447 ? ? ? B04  A1MAY 10 
A1MAY B05  B3   B 0 1 N N N N N N 13.757 6.347  25.962 ? ? ? B05  A1MAY 11 
A1MAY B06  B4   B 0 1 N N N N N N 14.677 5.807  27.204 ? ? ? B06  A1MAY 12 
A1MAY B07  B5   B 0 1 N N N N N N 15.318 5.955  25.719 ? ? ? B07  A1MAY 13 
A1MAY B08  B6   B 0 1 N N N N N N 15.373 4.472  25.048 ? ? ? B08  A1MAY 14 
A1MAY B09  B7   B 0 1 N N N N N N 14.768 3.407  26.117 ? ? ? B09  A1MAY 15 
A1MAY B10  B8   B 0 1 N N N N N N 14.336 4.239  27.456 ? ? ? B10  A1MAY 16 
A1MAY B11  B9   B 0 1 N N N N N N 15.680 4.652  26.632 ? ? ? B11  A1MAY 17 
A1MAY B12  B10  B 0 1 N N N N N N 13.146 5.279  27.039 ? ? ? B12  A1MAY 18 
A1MAY C01  C9   C 0 1 N N N N N N 14.182 5.522  24.620 ? ? ? C01  A1MAY 19 
A1MAY C03  C10  C 0 1 N N N N N N 13.200 3.796  26.371 ? ? ? C03  A1MAY 20 
A1MAY C14  C11  C 0 1 Y N N N N N 12.144 2.748  26.706 ? ? ? C14  A1MAY 21 
A1MAY C16  C12  C 0 1 Y N N N N N 9.690  2.159  27.196 ? ? ? C16  A1MAY 22 
A1MAY C18  C13  C 0 1 Y N N N N N 11.492 0.300  27.098 ? ? ? C18  A1MAY 23 
A1MAY C19  C14  C 0 1 Y N N N N N 12.541 1.322  26.803 ? ? ? C19  A1MAY 24 
A1MAY C23  C15  C 0 1 Y N N N N N 14.645 5.677  20.618 ? ? ? C23  A1MAY 25 
A1MAY C25  C16  C 0 1 N N N N N N 8.999  -0.318 27.579 ? ? ? C25  A1MAY 26 
A1MAY C29  C17  C 0 1 N N N N N N 13.264 8.984  18.848 ? ? ? C29  A1MAY 27 
A1MAY C30  C18  C 0 1 N N N N N N 12.749 7.893  17.894 ? ? ? C30  A1MAY 28 
A1MAY C31  C19  C 0 1 N N N N N N 13.182 8.217  16.458 ? ? ? C31  A1MAY 29 
A1MAY C34  C20  C 0 1 N N N N N N 8.570  -0.794 26.196 ? ? ? C34  A1MAY 30 
A1MAY C38  C21  C 0 1 N N N N N N 7.834  0.204  28.384 ? ? ? C38  A1MAY 31 
A1MAY F35  F1   F 0 1 N N N N N N 9.541  -1.430 25.579 ? ? ? F35  A1MAY 32 
A1MAY F36  F2   F 0 1 N N N N N N 7.590  -1.624 26.302 ? ? ? F36  A1MAY 33 
A1MAY F37  F3   F 0 1 N N N N N N 8.164  0.168  25.429 ? ? ? F37  A1MAY 34 
A1MAY F39  F4   F 0 1 N N N N N N 8.290  0.771  29.468 ? ? ? F39  A1MAY 35 
A1MAY F40  F5   F 0 1 N N N N N N 7.160  1.114  27.737 ? ? ? F40  A1MAY 36 
A1MAY F41  F6   F 0 1 N N N N N N 7.020  -0.771 28.704 ? ? ? F41  A1MAY 37 
A1MAY O26  O1   O 0 1 N N N N N N 9.550  -1.354 28.230 ? ? ? O26  A1MAY 38 
A1MAY O27  O2   O 0 1 N N N N N N 15.086 7.589  19.071 ? ? ? O27  A1MAY 39 
A1MAY O32  O3   O 0 1 N N N N N N 13.463 7.310  15.674 ? ? ? O32  A1MAY 40 
A1MAY O33  O4   O 0 1 N N N N N N 13.228 9.387  16.014 ? ? ? O33  A1MAY 41 
A1MAY H151 H1   H 0 0 N N N N N N 10.469 4.228  26.816 ? ? ? H151 A1MAY 42 
A1MAY H201 H2   H 0 0 N N N N N N 14.536 8.288  23.783 ? ? ? H201 A1MAY 43 
A1MAY H211 H3   H 0 0 N N N N N N 14.934 9.135  21.380 ? ? ? H211 A1MAY 44 
A1MAY H241 H4   H 0 0 N N N N N N 14.259 4.128  22.212 ? ? ? H241 A1MAY 45 
A1MAY H281 H5   H 0 0 N N N N N N 15.182 9.508  19.734 ? ? ? H281 A1MAY 46 
A1MAY H282 H6   H 0 0 N N N N N N 15.226 9.280  17.953 ? ? ? H282 A1MAY 47 
A1MAY H161 H7   H 0 0 N N N N N N 8.660  2.460  27.321 ? ? ? H161 A1MAY 48 
A1MAY H181 H8   H 0 0 N N N N N N 11.756 -0.746 27.150 ? ? ? H181 A1MAY 49 
A1MAY H191 H9   H 0 0 N N N N N N 13.571 1.028  26.663 ? ? ? H191 A1MAY 50 
A1MAY H231 H10  H 0 0 N N N N N N 14.676 4.972  19.800 ? ? ? H231 A1MAY 51 
A1MAY H291 H11  H 0 0 N N N N N N 12.854 8.819  19.855 ? ? ? H291 A1MAY 52 
A1MAY H292 H12  H 0 0 N N N N N N 12.951 9.973  18.483 ? ? ? H292 A1MAY 53 
A1MAY H301 H13  H 0 0 N N N N N N 13.167 6.920  18.191 ? ? ? H301 A1MAY 54 
A1MAY H302 H14  H 0 0 N N N N N N 11.651 7.851  17.944 ? ? ? H302 A1MAY 55 
A1MAY H261 H15  H 0 0 N N N N N N 8.887  -2.015 28.393 ? ? ? H261 A1MAY 56 
A1MAY H1   H16  H 0 1 N N N N N N 13.676 7.679  14.825 ? ? ? H1   A1MAY 57 
A1MAY H091 H091 H 0 0 N N N N N N ?      ?      ?      ? ? ? H091 A1MAY 58 
A1MAY H081 H081 H 0 0 N N N N N N ?      ?      ?      ? ? ? H081 A1MAY 59 
A1MAY H101 H101 H 0 0 N N N N N N ?      ?      ?      ? ? ? H101 A1MAY 60 
A1MAY H121 H121 H 0 0 N N N N N N ?      ?      ?      ? ? ? H121 A1MAY 61 
A1MAY H051 H051 H 0 0 N N N N N N ?      ?      ?      ? ? ? H051 A1MAY 62 
A1MAY H021 H021 H 0 0 N N N N N N ?      ?      ?      ? ? ? H021 A1MAY 63 
A1MAY H071 H071 H 0 0 N N N N N N ?      ?      ?      ? ? ? H071 A1MAY 64 
A1MAY H041 H041 H 0 0 N N N N N N ?      ?      ?      ? ? ? H041 A1MAY 65 
A1MAY H111 H111 H 0 0 N N N N N N ?      ?      ?      ? ? ? H111 A1MAY 66 
A1MAY H061 H061 H 0 0 N N N N N N ?      ?      ?      ? ? ? H061 A1MAY 67 
# 
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 
A1MAY C01 B02  SING N N 1  
A1MAY C01 B04  SING N N 2  
A1MAY C01 B05  SING N N 3  
A1MAY C01 B07  SING N N 4  
A1MAY C01 B08  SING N N 5  
A1MAY C01 C13  SING N N 6  
A1MAY B02 C03  SING N N 7  
A1MAY B02 B04  SING N N 8  
A1MAY B02 B08  SING N N 9  
A1MAY B02 B09  SING N N 10 
A1MAY C03 B04  SING N N 11 
A1MAY C03 B09  SING N N 12 
A1MAY C03 B10  SING N N 13 
A1MAY C03 B12  SING N N 14 
A1MAY C03 C14  SING N N 15 
A1MAY B05 B04  SING N N 16 
A1MAY B12 B04  SING N N 17 
A1MAY B05 B06  SING N N 18 
A1MAY B05 B07  SING N N 19 
A1MAY B12 B05  SING N N 20 
A1MAY B06 B07  SING N N 21 
A1MAY B06 B10  SING N N 22 
A1MAY B06 B11  SING N N 23 
A1MAY B12 B06  SING N N 24 
A1MAY B08 B07  SING N N 25 
A1MAY B07 B11  SING N N 26 
A1MAY B09 B08  SING N N 27 
A1MAY B08 B11  SING N N 28 
A1MAY B10 B09  SING N N 29 
A1MAY B09 B11  SING N N 30 
A1MAY B10 B11  SING N N 31 
A1MAY B12 B10  SING N N 32 
A1MAY C13 C20  DOUB Y N 33 
A1MAY C24 C13  SING Y N 34 
A1MAY C14 C15  DOUB Y N 35 
A1MAY C19 C14  SING Y N 36 
A1MAY C15 C16  SING Y N 37 
A1MAY C16 C17  DOUB Y N 38 
A1MAY C17 C18  SING Y N 39 
A1MAY C17 C25  SING N N 40 
A1MAY C18 C19  DOUB Y N 41 
A1MAY C20 C21  SING Y N 42 
A1MAY C21 C22  DOUB Y N 43 
A1MAY C22 C23  SING Y N 44 
A1MAY C22 O27  SING N N 45 
A1MAY C23 C24  DOUB Y N 46 
A1MAY C25 O26  SING N N 47 
A1MAY C25 C34  SING N N 48 
A1MAY C25 C38  SING N N 49 
A1MAY O27 C28  SING N N 50 
A1MAY C28 C29  SING N N 51 
A1MAY C29 C30  SING N N 52 
A1MAY C30 C31  SING N N 53 
A1MAY C31 O32  SING N N 54 
A1MAY C31 O33  DOUB N N 55 
A1MAY C34 F35  SING N N 56 
A1MAY C34 F36  SING N N 57 
A1MAY C34 F37  SING N N 58 
A1MAY C38 F39  SING N N 59 
A1MAY C38 F40  SING N N 60 
A1MAY C38 F41  SING N N 61 
A1MAY C15 H151 SING N N 62 
A1MAY C20 H201 SING N N 63 
A1MAY C21 H211 SING N N 64 
A1MAY C24 H241 SING N N 65 
A1MAY C28 H281 SING N N 66 
A1MAY C28 H282 SING N N 67 
A1MAY C16 H161 SING N N 68 
A1MAY C18 H181 SING N N 69 
A1MAY C19 H191 SING N N 70 
A1MAY C23 H231 SING N N 71 
A1MAY C29 H291 SING N N 72 
A1MAY C29 H292 SING N N 73 
A1MAY C30 H301 SING N N 74 
A1MAY C30 H302 SING N N 75 
A1MAY O26 H261 SING N N 76 
A1MAY O32 H1   SING N N 77 
A1MAY B09 H091 SING N N 78 
A1MAY B08 H081 SING N N 79 
A1MAY B10 H101 SING N N 80 
A1MAY B12 H121 SING N N 81 
A1MAY B05 H051 SING N N 82 
A1MAY B02 H021 SING N N 83 
A1MAY B07 H071 SING N N 84 
A1MAY B04 H041 SING N N 85 
A1MAY B11 H111 SING N N 86 
A1MAY B06 H061 SING N N 87 
# 
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 
A1MAY InChI            InChI                1.06  "InChI=1S/C21H26B10F6O4/c32-18(33,34)17(40,19(35,36)37)12-3-5-13(6-4-12)20-22-21(14-7-9-15(10-8-14)41-11-1-2-16(38)39)23(20,22)25(20)27(21,23)29(21)26(21,22)24(20,22)28(20,25)30(24,26,29)31(25,27,28)29/h3-10,22-31,40H,1-2,11H2,(H,38,39)" 
A1MAY InChIKey         InChI                1.06  VSZPPKKKYYENSC-UHFFFAOYSA-N                                                                                                                                                                                                                   
A1MAY SMILES_CANONICAL CACTVS               3.385 "OC(=O)CCCOc1ccc(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"                                                    
A1MAY SMILES           CACTVS               3.385 "OC(=O)CCCOc1ccc(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"                                                    
A1MAY 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)OCCCC(=O)O)c1ccc(cc1)C(C(F)(F)F)(C(F)(F)F)O"                                                                                                  
A1MAY 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)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 
A1MAY "Create component" 2025-07-07 PDBJ 
A1MAY "Modify formula"   2025-11-04 PDBJ 
A1MAY "Initial release"  2025-12-03 RCSB 
# 
