data_A1H8K
# 
_chem_comp.id                                    A1H8K 
_chem_comp.name                                  "fluorinated fos-choline-8" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H18 F13 N O4 P" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "trimethyl-[2-[oxidanyl-[3,3,4,4,5,5,6,6,7,7,8,8,8-tridecakis(fluoranyl)octoxy]phosphoryl]oxyethyl]azanium" 
_chem_comp.pdbx_formal_charge                    1 
_chem_comp.pdbx_initial_date                     2024-04-16 
_chem_comp.pdbx_modified_date                    2025-03-21 
_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                        530.239 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1H8K 
_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        9EX4 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_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 
A1H8K C1  C1  C 0 1 N N N N N N 144.627 124.662 101.673 8.606  -0.983 -1.334 C1  A1H8K 1  
A1H8K C12 C2  C 0 1 N N N N N N 144.361 126.163 97.497  2.047  1.067  -0.028 C12 A1H8K 2  
A1H8K C13 C3  C 0 1 N N N N N N 145.813 125.905 97.169  0.907  0.063  0.155  C13 A1H8K 3  
A1H8K C14 C4  C 0 1 N N N N N N 146.058 124.654 96.373  -0.433 0.768  -0.062 C14 A1H8K 4  
A1H8K C17 C5  C 0 1 N N N N N N 147.532 124.445 95.956  -1.573 -0.236 0.121  C17 A1H8K 5  
A1H8K C20 C6  C 0 1 N N N N N N 147.911 123.028 95.457  -2.914 0.469  -0.095 C20 A1H8K 6  
A1H8K C23 C7  C 0 1 N N N N N N 149.397 122.834 95.063  -4.054 -0.535 0.088  C23 A1H8K 7  
A1H8K C26 C8  C 0 1 N N N N N N 150.121 121.630 95.715  -5.394 0.170  -0.129 C26 A1H8K 8  
A1H8K C29 C9  C 0 1 N N N N N N 151.320 121.067 94.939  -6.534 -0.834 0.054  C29 A1H8K 9  
A1H8K C3  C10 C 0 1 N N N N N N 145.092 126.758 102.828 6.789  -2.163 -0.304 C3  A1H8K 10 
A1H8K C4  C11 C 0 1 N N N N N N 143.891 124.975 103.976 9.053  -2.727 0.252  C4  A1H8K 11 
A1H8K C5  C12 C 0 1 N N N N N N 142.781 126.227 102.165 8.120  -0.644 0.991  C5  A1H8K 12 
A1H8K C6  C13 C 0 1 N N N N N N 142.631 126.358 100.669 7.266  0.555  0.577  C6  A1H8K 13 
A1H8K F15 F1  F 0 1 N N N N N N 145.316 124.660 95.238  -0.571 1.804  0.868  F15 A1H8K 14 
A1H8K F16 F2  F 0 1 N N N N N N 145.679 123.560 97.078  -0.479 1.294  -1.357 F16 A1H8K 15 
A1H8K F18 F3  F 0 1 N N N N N N 147.807 125.332 94.982  -1.436 -1.273 -0.809 F18 A1H8K 16 
A1H8K F19 F4  F 0 1 N N N N N N 148.304 124.745 97.016  -1.527 -0.763 1.416  F19 A1H8K 17 
A1H8K F21 F5  F 0 1 N N N N N N 147.149 122.744 94.383  -3.051 1.505  0.835  F21 A1H8K 18 
A1H8K F22 F6  F 0 1 N N N N N N 147.607 122.145 96.422  -2.960 0.995  -1.391 F22 A1H8K 19 
A1H8K F24 F7  F 0 1 N N N N N N 149.457 122.682 93.731  -3.916 -1.571 -0.842 F24 A1H8K 20 
A1H8K F25 F8  F 0 1 N N N N N N 150.069 123.953 95.383  -4.008 -1.062 1.383  F25 A1H8K 21 
A1H8K F27 F9  F 0 1 N N N N N N 150.575 122.000 96.921  -5.532 1.206  0.801  F27 A1H8K 22 
A1H8K F28 F10 F 0 1 N N N N N N 149.245 120.625 95.880  -5.440 0.696  -1.424 F28 A1H8K 23 
A1H8K F30 F11 F 0 1 N N N N N N 152.289 121.971 94.839  -6.396 -1.870 -0.876 F30 A1H8K 24 
A1H8K F31 F12 F 0 1 N N N N N N 151.831 119.989 95.532  -6.488 -1.361 1.349  F31 A1H8K 25 
A1H8K F32 F13 F 0 1 N N N N N N 150.969 120.724 93.703  -7.760 -0.190 -0.144 F32 A1H8K 26 
A1H8K N2  N1  N 1 1 N N N N N N 144.093 125.656 102.658 8.142  -1.629 -0.099 N2  A1H8K 27 
A1H8K O10 O1  O 0 1 N N N N N N 143.052 129.540 98.779  4.940  1.657  -1.456 O10 A1H8K 28 
A1H8K O11 O2  O 0 1 N N N N N N 144.199 127.571 97.793  3.299  0.408  0.174  O11 A1H8K 29 
A1H8K O7  O3  O 0 1 N N N N N N 143.388 127.456 100.102 5.898  0.153  0.475  O7  A1H8K 30 
A1H8K O9  O4  O 0 1 N N N N N N 141.722 127.429 98.216  4.725  2.334  0.966  O9  A1H8K 31 
A1H8K P8  P1  P 0 1 N N N N N N 142.974 128.067 98.686  4.716  1.164  0.060  P8  A1H8K 32 
A1H8K H1  H1  H 0 1 N N N N N N 145.580 124.255 102.042 9.610  -0.587 -1.182 H1  A1H8K 33 
A1H8K H2  H2  H 0 1 N N N N N N 143.902 123.844 101.548 8.623  -1.714 -2.142 H2  A1H8K 34 
A1H8K H3  H3  H 0 1 N N N N N N 144.791 125.157 100.705 7.930  -0.169 -1.594 H3  A1H8K 35 
A1H8K H4  H4  H 0 1 N N N N N N 143.732 125.890 96.637  2.011  1.477  -1.037 H4  A1H8K 36 
A1H8K H5  H5  H 0 1 N N N N N N 144.066 125.564 98.371  1.940  1.874  0.697  H5  A1H8K 37 
A1H8K H6  H6  H 0 1 N N N N N N 146.370 125.826 98.114  1.014  -0.745 -0.570 H6  A1H8K 38 
A1H8K H7  H7  H 0 1 N N N N N N 146.192 126.760 96.590  0.943  -0.348 1.164  H7  A1H8K 39 
A1H8K H8  H8  H 0 1 N N N N N N 144.708 127.493 103.550 6.833  -3.015 -0.982 H8  A1H8K 40 
A1H8K H9  H9  H 0 1 N N N N N N 146.039 126.340 103.199 6.375  -2.481 0.653  H9  A1H8K 41 
A1H8K H10 H10 H 0 1 N N N N N N 145.263 127.250 101.859 6.155  -1.388 -0.734 H10 A1H8K 42 
A1H8K H11 H11 H 0 1 N N N N N N 143.499 125.698 104.706 10.058 -2.331 0.404  H11 A1H8K 43 
A1H8K H12 H12 H 0 1 N N N N N N 143.174 124.149 103.856 8.709  -3.206 1.168  H12 A1H8K 44 
A1H8K H13 H13 H 0 1 N N N N N N 144.852 124.577 104.334 9.070  -3.458 -0.557 H13 A1H8K 45 
A1H8K H14 H14 H 0 1 N N N N N N 142.666 127.230 102.603 9.137  -0.311 1.200  H14 A1H8K 46 
A1H8K H15 H15 H 0 1 N N N N N N 141.974 125.574 102.527 7.697  -1.101 1.885  H15 A1H8K 47 
A1H8K H16 H16 H 0 1 N N N N N N 141.567 126.514 100.439 7.359  1.343  1.324  H16 A1H8K 48 
A1H8K H17 H17 H 0 1 N N N N N N 142.973 125.423 100.202 7.607  0.929  -0.389 H17 A1H8K 49 
A1H8K H18 H18 H 0 1 N N N N N N 142.225 129.919 98.504  4.945  0.941  -2.106 H18 A1H8K 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 
A1H8K F32 C29 SING N N 1  
A1H8K F24 C23 SING N N 2  
A1H8K F21 C20 SING N N 3  
A1H8K F30 C29 SING N N 4  
A1H8K C29 F31 SING N N 5  
A1H8K C29 C26 SING N N 6  
A1H8K F18 C17 SING N N 7  
A1H8K C23 F25 SING N N 8  
A1H8K C23 C20 SING N N 9  
A1H8K C23 C26 SING N N 10 
A1H8K F15 C14 SING N N 11 
A1H8K C20 C17 SING N N 12 
A1H8K C20 F22 SING N N 13 
A1H8K C26 F28 SING N N 14 
A1H8K C26 F27 SING N N 15 
A1H8K C17 C14 SING N N 16 
A1H8K C17 F19 SING N N 17 
A1H8K C14 F16 SING N N 18 
A1H8K C14 C13 SING N N 19 
A1H8K C13 C12 SING N N 20 
A1H8K C12 O11 SING N N 21 
A1H8K O11 P8  SING N N 22 
A1H8K O9  P8  DOUB N N 23 
A1H8K P8  O10 SING N N 24 
A1H8K P8  O7  SING N N 25 
A1H8K O7  C6  SING N N 26 
A1H8K C6  C5  SING N N 27 
A1H8K C1  N2  SING N N 28 
A1H8K C5  N2  SING N N 29 
A1H8K N2  C3  SING N N 30 
A1H8K N2  C4  SING N N 31 
A1H8K C1  H1  SING N N 32 
A1H8K C1  H2  SING N N 33 
A1H8K C1  H3  SING N N 34 
A1H8K C12 H4  SING N N 35 
A1H8K C12 H5  SING N N 36 
A1H8K C13 H6  SING N N 37 
A1H8K C13 H7  SING N N 38 
A1H8K C3  H8  SING N N 39 
A1H8K C3  H9  SING N N 40 
A1H8K C3  H10 SING N N 41 
A1H8K C4  H11 SING N N 42 
A1H8K C4  H12 SING N N 43 
A1H8K C4  H13 SING N N 44 
A1H8K C5  H14 SING N N 45 
A1H8K C5  H15 SING N N 46 
A1H8K C6  H16 SING N N 47 
A1H8K C6  H17 SING N N 48 
A1H8K O10 H18 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 
A1H8K InChI            InChI                1.06  "InChI=1S/C13H17F13NO4P/c1-27(2,3)5-7-31-32(28,29)30-6-4-8(14,15)9(16,17)10(18,19)11(20,21)12(22,23)13(24,25)26/h4-7H2,1-3H3/p+1" 
A1H8K InChIKey         InChI                1.06  PNELEOXACJRMOZ-UHFFFAOYSA-O                                                                                                       
A1H8K SMILES_CANONICAL CACTVS               3.385 "C[N+](C)(C)CCO[P](O)(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"                                                          
A1H8K SMILES           CACTVS               3.385 "C[N+](C)(C)CCO[P](O)(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"                                                          
A1H8K SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[N+](C)(C)CCOP(=O)(O)OCCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F"                                                            
A1H8K SMILES           "OpenEye OEToolkits" 2.0.7 "C[N+](C)(C)CCOP(=O)(O)OCCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F"                                                            
# 
_pdbx_chem_comp_identifier.comp_id           A1H8K 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "trimethyl-[2-[oxidanyl-[3,3,4,4,5,5,6,6,7,7,8,8,8-tridecakis(fluoranyl)octoxy]phosphoryl]oxyethyl]azanium" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1H8K "Create component" 2024-04-16 PDBE 
A1H8K "Initial release"  2025-03-26 RCSB 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1H8K 
_pdbx_chem_comp_synonyms.name         "trimethyl-[2-[oxidanyl-[3,3,4,4,5,5,6,6,7,7,8,8,8-tridecakis(fluoranyl)octoxy]phosphoryl]oxyethyl]azanium" 
_pdbx_chem_comp_synonyms.provenance   PDB 
_pdbx_chem_comp_synonyms.type         ? 
# 
