data_A1BM9
# 
_chem_comp.id                                    A1BM9 
_chem_comp.name                                  "hentriacontafluorohexadecanoic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H F31 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-01-02 
_chem_comp.pdbx_modified_date                    2025-06-06 
_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                        814.128 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BM9 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        9MP2 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_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 
A1BM9 C4  C1  C 0 1 N N N N N N 25.116 45.968 18.326 5.898   0.471  -0.031 C4  A1BM9 1  
A1BM9 C7  C2  C 0 1 N N N N N N 26.650 44.491 21.327 2.157   -0.443 0.020  C7  A1BM9 2  
A1BM9 C6  C3  C 0 1 N N N N N N 25.553 44.495 20.265 3.399   0.450  -0.028 C6  A1BM9 3  
A1BM9 C9  C4  C 0 1 N N N N N N 27.698 45.971 23.045 -0.341  -0.464 0.023  C9  A1BM9 4  
A1BM9 C16 C5  C 0 1 N N N N N N 29.808 47.173 16.758 -9.093  0.345  -0.013 C16 A1BM9 5  
A1BM9 C14 C6  C 0 1 N N N N N N 31.341 48.307 18.519 -6.594  0.366  -0.016 C14 A1BM9 6  
A1BM9 C2  C7  C 0 1 N N N N N N 25.249 47.741 16.598 8.396   0.492  -0.034 C2  A1BM9 7  
A1BM9 C1  C8  C 0 1 N N N N N N 25.962 48.120 15.306 9.634   -0.367 0.010  C1  A1BM9 8  
A1BM9 C12 C9  C 0 1 N N N N N N 29.840 47.379 20.391 -4.096  0.387  -0.019 C12 A1BM9 9  
A1BM9 C3  C10 C 0 1 N N N N N N 25.547 46.283 16.902 7.154   -0.401 0.014  C3  A1BM9 10 
A1BM9 C5  C11 C 0 1 N N N N N N 26.093 44.958 18.917 4.656   -0.422 0.017  C5  A1BM9 11 
A1BM9 C10 C12 C 0 1 N N N N N N 28.626 47.130 22.626 -1.598  0.408  -0.022 C10 A1BM9 12 
A1BM9 C11 C13 C 0 1 N N N N N N 28.609 47.739 21.208 -2.839  -0.485 0.026  C11 A1BM9 13 
A1BM9 C13 C14 C 0 1 N N N N N N 30.183 48.570 19.497 -5.338  -0.506 0.030  C13 A1BM9 14 
A1BM9 C15 C15 C 0 1 N N N N N N 31.160 47.182 17.486 -7.836  -0.527 0.033  C15 A1BM9 15 
A1BM9 C8  C16 C 0 1 N N N N N N 26.407 45.658 22.284 0.901   0.429  -0.025 C8  A1BM9 16 
A1BM9 F1  F1  F 0 1 N N N N N N 25.717 48.522 17.615 8.390   1.359  1.064  F1  A1BM9 17 
A1BM9 F10 F2  F 0 1 N N N N N N 25.043 43.235 20.133 3.391   1.196  -1.212 F10 A1BM9 18 
A1BM9 F11 F3  F 0 1 N N N N N N 27.882 44.604 20.751 2.163   -1.310 -1.078 F11 A1BM9 19 
A1BM9 F12 F4  F 0 1 N N N N N N 26.590 43.318 22.022 2.165   -1.189 1.204  F12 A1BM9 20 
A1BM9 F13 F5  F 0 1 N N N N N N 25.466 45.275 23.195 0.895   1.296  1.073  F13 A1BM9 21 
A1BM9 F14 F6  F 0 1 N N N N N N 25.924 46.741 21.610 0.893   1.175  -1.208 F14 A1BM9 22 
A1BM9 F15 F7  F 0 1 N N N N N N 28.450 44.832 23.070 -0.333  -1.210 1.207  F15 A1BM9 23 
A1BM9 F16 F8  F 0 1 N N N N N N 27.306 46.255 24.320 -0.335  -1.331 -1.075 F16 A1BM9 24 
A1BM9 F17 F9  F 0 1 N N N N N N 28.382 48.152 23.497 -1.604  1.275  1.076  F17 A1BM9 25 
A1BM9 F18 F10 F 0 1 N N N N N N 29.892 46.692 22.876 -1.605  1.154  -1.205 F18 A1BM9 26 
A1BM9 F19 F11 F 0 1 N N N N N N 28.670 49.088 21.377 -2.832  -1.231 1.210  F19 A1BM9 27 
A1BM9 F2  F12 F 0 1 N N N N N N 23.902 47.908 16.460 8.388   1.238  -1.218 F2  A1BM9 28 
A1BM9 F20 F13 F 0 1 N N N N N N 27.521 47.423 20.451 -2.833  -1.352 -1.072 F20 A1BM9 29 
A1BM9 F21 F14 F 0 1 N N N N N N 30.887 47.187 21.225 -4.102  1.254  1.079  F21 A1BM9 30 
A1BM9 F22 F15 F 0 1 N N N N N N 29.568 46.246 19.680 -4.104  1.133  -1.202 F22 A1BM9 31 
A1BM9 F23 F16 F 0 1 N N N N N N 30.590 49.585 20.314 -5.330  -1.252 1.213  F23 A1BM9 32 
A1BM9 F24 F17 F 0 1 N N N N N N 29.061 49.003 18.852 -5.332  -1.373 -1.069 F24 A1BM9 33 
A1BM9 F25 F18 F 0 1 N N N N N N 32.452 48.006 19.253 -6.600  1.233  1.082  F25 A1BM9 34 
A1BM9 F26 F19 F 0 1 N N N N N N 31.593 49.471 17.856 -6.602  1.112  -1.199 F26 A1BM9 35 
A1BM9 F27 F20 F 0 1 N N N N N N 32.152 47.310 16.557 -7.828  -1.273 1.216  F27 A1BM9 36 
A1BM9 F28 F21 F 0 1 N N N N N N 31.334 45.975 18.105 -7.830  -1.394 -1.065 F28 A1BM9 37 
A1BM9 F29 F22 F 0 1 N N N N N N 29.994 46.816 15.455 -9.101  1.091  -1.196 F29 A1BM9 38 
A1BM9 F3  F23 F 0 1 N N N N N N 26.887 46.068 16.780 7.162   -1.147 1.197  F3  A1BM9 39 
A1BM9 F30 F24 F 0 1 N N N N N N 29.203 48.396 16.783 -10.228 -0.471 0.032  F30 A1BM9 40 
A1BM9 F31 F25 F 0 1 N N N N N N 28.988 46.261 17.355 -9.099  1.212  1.086  F31 A1BM9 41 
A1BM9 F4  F26 F 0 1 N N N N N N 24.869 45.485 16.027 7.160   -1.268 -1.084 F4  A1BM9 42 
A1BM9 F5  F27 F 0 1 N N N N N N 25.131 47.106 19.079 5.892   1.338  1.067  F5  A1BM9 43 
A1BM9 F6  F28 F 0 1 N N N N N N 23.853 45.462 18.316 5.890   1.217  -1.215 F6  A1BM9 44 
A1BM9 F7  F29 F 0 1 N N N N N N 27.307 45.562 19.064 4.662   -1.289 -1.081 F7  A1BM9 45 
A1BM9 F8  F30 F 0 1 N N N N N N 26.214 43.881 18.086 4.664   -1.168 1.200  F8  A1BM9 46 
A1BM9 F9  F31 F 0 1 N N N N N N 24.558 45.343 20.658 3.393   1.317  1.070  F9  A1BM9 47 
A1BM9 O1  O1  O 0 1 N N N N N N 26.055 49.326 14.961 10.786  0.141  0.474  O1  A1BM9 48 
A1BM9 O2  O2  O 0 1 N N N N N N 26.467 47.214 14.592 9.589   -1.512 -0.372 O2  A1BM9 49 
A1BM9 H1  H1  H 0 1 N N N N N N 26.533 49.386 14.142 11.553  -0.448 0.483  H1  A1BM9 50 
# 
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 
A1BM9 O2  C1  DOUB N N 1  
A1BM9 O1  C1  SING N N 2  
A1BM9 C1  C2  SING N N 3  
A1BM9 F29 C16 SING N N 4  
A1BM9 F4  C3  SING N N 5  
A1BM9 F2  C2  SING N N 6  
A1BM9 F27 C15 SING N N 7  
A1BM9 C2  C3  SING N N 8  
A1BM9 C2  F1  SING N N 9  
A1BM9 C16 F30 SING N N 10 
A1BM9 C16 F31 SING N N 11 
A1BM9 C16 C15 SING N N 12 
A1BM9 F3  C3  SING N N 13 
A1BM9 C3  C4  SING N N 14 
A1BM9 C15 F28 SING N N 15 
A1BM9 C15 C14 SING N N 16 
A1BM9 F26 C14 SING N N 17 
A1BM9 F8  C5  SING N N 18 
A1BM9 F6  C4  SING N N 19 
A1BM9 C4  C5  SING N N 20 
A1BM9 C4  F5  SING N N 21 
A1BM9 C14 F25 SING N N 22 
A1BM9 C14 C13 SING N N 23 
A1BM9 F24 C13 SING N N 24 
A1BM9 C5  F7  SING N N 25 
A1BM9 C5  C6  SING N N 26 
A1BM9 C13 F23 SING N N 27 
A1BM9 C13 C12 SING N N 28 
A1BM9 F22 C12 SING N N 29 
A1BM9 F10 C6  SING N N 30 
A1BM9 C6  F9  SING N N 31 
A1BM9 C6  C7  SING N N 32 
A1BM9 C12 C11 SING N N 33 
A1BM9 C12 F21 SING N N 34 
A1BM9 F20 C11 SING N N 35 
A1BM9 F11 C7  SING N N 36 
A1BM9 C11 F19 SING N N 37 
A1BM9 C11 C10 SING N N 38 
A1BM9 C7  F12 SING N N 39 
A1BM9 C7  C8  SING N N 40 
A1BM9 F14 C8  SING N N 41 
A1BM9 C8  C9  SING N N 42 
A1BM9 C8  F13 SING N N 43 
A1BM9 C10 F18 SING N N 44 
A1BM9 C10 C9  SING N N 45 
A1BM9 C10 F17 SING N N 46 
A1BM9 C9  F15 SING N N 47 
A1BM9 C9  F16 SING N N 48 
A1BM9 O1  H1  SING N N 49 
# 
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 
A1BM9 SMILES           ACDLabs              14.52   "FC(F)(C(F)(F)C(=O)O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"                                                         
A1BM9 InChI            InChI                1.06    "InChI=1S/C16HF31O2/c17-2(18,1(48)49)3(19,20)4(21,22)5(23,24)6(25,26)7(27,28)8(29,30)9(31,32)10(33,34)11(35,36)12(37,38)13(39,40)14(41,42)15(43,44)16(45,46)47/h(H,48,49)" 
A1BM9 InChIKey         InChI                1.06    OJMBMWRMTMHMSZ-UHFFFAOYSA-N                                                                                                                                                
A1BM9 SMILES_CANONICAL CACTVS               3.385   "OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"                                                         
A1BM9 SMILES           CACTVS               3.385   "OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"                                                         
A1BM9 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "C(=O)(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O"                                                       
A1BM9 SMILES           "OpenEye OEToolkits" 3.1.0.0 "C(=O)(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O"                                                       
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
A1BM9 "SYSTEMATIC NAME" ACDLabs              14.52   "hentriacontafluorohexadecanoic acid"                                                                                      
A1BM9 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-hentriacontakis(fluoranyl)hexadecanoic acid" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1BM9 "Create component" 2025-01-02 RCSB 
A1BM9 "Initial release"  2025-06-11 RCSB 
# 
