data_4E0
# 
_chem_comp.id                                    4E0 
_chem_comp.name                                  "1-[butyl(fluoranyl)phosphoryl]oxyhexadecane" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H42 F O2 P" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2021-07-01 
_chem_comp.pdbx_modified_date                    2024-09-27 
_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                        364.518 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     4E0 
_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        7P0Y 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_chem_comp.pdbx_pcm                              Y 
# 
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_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_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 
4E0 C10 C1  C 0 1 N N N N N N 21.038 -11.500 -33.002 3.148   0.471  -0.055 C10 4E0 1  
4E0 C13 C2  C 0 1 N N N N N N 23.470 -10.724 -30.963 -0.612  -0.356 0.013  C13 4E0 2  
4E0 C15 C3  C 0 1 N N N N N N 25.237 -9.821  -29.407 -3.111  -0.320 0.005  C15 4E0 3  
4E0 C21 C4  C 0 1 N N N N N N 27.231 -10.605 -25.347 -8.233  -0.961 0.053  C21 4E0 4  
4E0 C22 C5  C 0 1 N N N N N N 27.355 -12.125 -25.348 -9.646  -0.377 -0.004 C22 4E0 5  
4E0 C24 C6  C 0 1 N N N N N N 29.723 -12.822 -25.935 -12.083 -0.925 0.041  C24 4E0 6  
4E0 C01 C7  C 0 1 N N N N N N 19.037 -17.986 -41.653 14.377  -0.568 0.064  C01 4E0 7  
4E0 C02 C8  C 0 1 N N N N N N 18.610 -17.413 -40.305 13.141  0.329  -0.021 C02 4E0 8  
4E0 C03 C9  C 0 1 N N N N N N 19.802 -16.908 -39.497 11.879  -0.533 0.055  C03 4E0 9  
4E0 C04 C10 C 0 1 N N N N N N 19.344 -16.078 -38.303 10.642  0.365  -0.029 C04 4E0 10 
4E0 C05 C11 C 0 1 N N N N N N 20.500 -15.471 -37.517 9.381   -0.497 0.047  C05 4E0 11 
4E0 C06 C12 C 0 1 N N N N N N 20.178 -14.051 -37.061 8.144   0.400  -0.038 C06 4E0 12 
4E0 C07 C13 C 0 1 N N N N N N 19.760 -13.997 -35.595 6.882   -0.462 0.038  C07 4E0 13 
4E0 C08 C14 C 0 1 N N N N N N 20.808 -13.290 -34.743 5.646   0.435  -0.046 C08 4E0 14 
4E0 C09 C15 C 0 1 N N N N N N 20.391 -11.881 -34.330 4.384   -0.426 0.030  C09 4E0 15 
4E0 C11 C16 C 0 1 N N N N N N 22.514 -11.888 -32.988 1.886   -0.391 0.022  C11 4E0 16 
4E0 C12 C17 C 0 1 N N N N N N 23.063 -12.060 -31.576 0.650   0.506  -0.063 C12 4E0 17 
4E0 C14 C18 C 0 1 N N N N N N 24.171 -10.892 -29.618 -1.849  0.542  -0.071 C14 4E0 18 
4E0 C16 C19 C 0 1 N N N N N N 25.920 -9.918  -28.046 -4.347  0.577  -0.080 C16 4E0 19 
4E0 C23 C20 C 0 1 N N N N N N 28.296 -12.627 -26.439 -10.670 -1.509 0.097  C23 4E0 20 
4E0 O17 O1  O 0 1 N N N N N N 24.986 -10.288 -27.072 -5.525  -0.228 -0.009 O17 4E0 21 
4E0 O19 O2  O 0 1 N N N N N N 24.628 -10.914 -24.615 -7.198  1.107  -1.348 O19 4E0 22 
4E0 P18 P1  P 0 1 N N N N N N 25.450 -10.099 -25.503 -7.012  0.387  -0.068 P18 4E0 23 
4E0 H1  H1  H 0 1 N N N N N N 20.949 -10.413 -32.856 3.155   1.179  0.775  H1  4E0 24 
4E0 H2  H2  H 0 1 N N N N N N 20.520 -12.023 -32.185 3.159   1.017  -0.998 H2  4E0 25 
4E0 H3  H3  H 0 1 N N N N N N 24.153 -10.211 -31.656 -0.619  -1.063 -0.816 H3  4E0 26 
4E0 H4  H4  H 0 1 N N N N N N 22.567 -10.112 -30.817 -0.623  -0.901 0.957  H4  4E0 27 
4E0 H5  H5  H 0 1 N N N N N N 26.001 -9.928  -30.191 -3.118  -1.028 -0.824 H5  4E0 28 
4E0 H6  H6  H 0 1 N N N N N N 24.762 -8.832  -29.491 -3.121  -0.866 0.948  H6  4E0 29 
4E0 H7  H7  H 0 1 N N N N N N 27.800 -10.195 -26.194 -8.096  -1.492 0.995  H7  4E0 30 
4E0 H8  H8  H 0 1 N N N N N N 27.639 -10.209 -24.405 -8.093  -1.654 -0.778 H8  4E0 31 
4E0 H9  H9  H 0 1 N N N N N N 26.359 -12.561 -25.512 -9.786  0.315  0.826  H9  4E0 32 
4E0 H10 H10 H 0 1 N N N N N N 27.741 -12.449 -24.370 -9.782  0.153  -0.946 H10 4E0 33 
4E0 H11 H11 H 0 1 N N N N N N 30.357 -13.183 -26.758 -12.219 -0.394 -0.901 H11 4E0 34 
4E0 H12 H12 H 0 1 N N N N N N 30.115 -11.863 -25.564 -12.813 -1.731 0.113  H12 4E0 35 
4E0 H13 H13 H 0 1 N N N N N N 29.726 -13.560 -25.119 -12.223 -0.232 0.871  H13 4E0 36 
4E0 H14 H14 H 0 1 N N N N N N 18.150 -18.337 -42.200 14.370  -1.276 -0.765 H14 4E0 37 
4E0 H15 H15 H 0 1 N N N N N N 19.544 -17.205 -42.239 15.276  0.046  0.009  H15 4E0 38 
4E0 H16 H16 H 0 1 N N N N N N 19.725 -18.829 -41.492 14.366  -1.114 1.007  H16 4E0 39 
4E0 H17 H17 H 0 1 N N N N N N 17.917 -16.576 -40.478 13.148  1.037  0.808  H17 4E0 40 
4E0 H18 H18 H 0 1 N N N N N N 18.099 -18.199 -39.730 13.152  0.875  -0.964 H18 4E0 41 
4E0 H19 H19 H 0 1 N N N N N N 20.381 -17.770 -39.134 11.872  -1.240 -0.774 H19 4E0 42 
4E0 H20 H20 H 0 1 N N N N N N 20.437 -16.286 -40.145 11.868  -1.078 0.999  H20 4E0 43 
4E0 H21 H21 H 0 1 N N N N N N 18.703 -15.262 -38.669 10.650  1.072  0.800  H21 4E0 44 
4E0 H22 H22 H 0 1 N N N N N N 18.764 -16.725 -37.629 10.653  0.910  -0.973 H22 4E0 45 
4E0 H23 H23 H 0 1 N N N N N N 20.698 -16.095 -36.633 9.373   -1.205 -0.782 H23 4E0 46 
4E0 H24 H24 H 0 1 N N N N N N 21.394 -15.447 -38.157 9.370   -1.043 0.990  H24 4E0 47 
4E0 H25 H25 H 0 1 N N N N N N 21.071 -13.424 -37.198 8.151   1.108  0.791  H25 4E0 48 
4E0 H26 H26 H 0 1 N N N N N N 19.356 -13.659 -37.678 8.155   0.946  -0.981 H26 4E0 49 
4E0 H27 H27 H 0 1 N N N N N N 18.807 -13.453 -35.514 6.875   -1.169 -0.791 H27 4E0 50 
4E0 H28 H28 H 0 1 N N N N N N 19.629 -15.024 -35.222 6.871   -1.008 0.982  H28 4E0 51 
4E0 H29 H29 H 0 1 N N N N N N 20.980 -13.885 -33.834 5.653   1.143  0.783  H29 4E0 52 
4E0 H30 H30 H 0 1 N N N N N N 21.742 -13.224 -35.320 5.657   0.981  -0.990 H30 4E0 53 
4E0 H31 H31 H 0 1 N N N N N N 20.708 -11.168 -35.105 4.373   -0.972 0.973  H31 4E0 54 
4E0 H32 H32 H 0 1 N N N N N N 19.297 -11.844 -34.223 4.377   -1.134 -0.799 H32 4E0 55 
4E0 H33 H33 H 0 1 N N N N N N 22.634 -12.838 -33.530 1.879   -1.099 -0.808 H33 4E0 56 
4E0 H34 H34 H 0 1 N N N N N N 23.090 -11.100 -33.496 1.875   -0.937 0.965  H34 4E0 57 
4E0 H35 H35 H 0 1 N N N N N N 22.288 -12.520 -30.946 0.660   1.052  -1.007 H35 4E0 58 
4E0 H36 H36 H 0 1 N N N N N N 23.944 -12.718 -31.613 0.657   1.214  0.766  H36 4E0 59 
4E0 H37 H37 H 0 1 N N N N N N 23.424 -10.817 -28.814 -1.841  1.249  0.758  H37 4E0 60 
4E0 H38 H38 H 0 1 N N N N N N 24.648 -11.883 -29.584 -1.838  1.088  -1.015 H38 4E0 61 
4E0 H39 H39 H 0 1 N N N N N N 26.719 -10.673 -28.091 -4.340  1.285  0.749  H39 4E0 62 
4E0 H40 H40 H 0 1 N N N N N N 26.353 -8.941  -27.784 -4.336  1.123  -1.023 H40 4E0 63 
4E0 H41 H41 H 0 1 N N N N N N 28.308 -11.894 -27.259 -10.530 -2.201 -0.733 H41 4E0 64 
4E0 H42 H42 H 0 1 N N N N N N 27.920 -13.590 -26.814 -10.534 -2.039 1.040  H42 4E0 65 
4E0 F1  F1  F 0 1 N Y N N N N 25.432 -8.564  -25.235 -7.227  1.448  1.204  F1  4E0 66 
# 
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 
4E0 C01 C02 SING N N 1  
4E0 C02 C03 SING N N 2  
4E0 C03 C04 SING N N 3  
4E0 C04 C05 SING N N 4  
4E0 C05 C06 SING N N 5  
4E0 C06 C07 SING N N 6  
4E0 C07 C08 SING N N 7  
4E0 C08 C09 SING N N 8  
4E0 C09 C10 SING N N 9  
4E0 C10 C11 SING N N 10 
4E0 C11 C12 SING N N 11 
4E0 C12 C13 SING N N 12 
4E0 C13 C14 SING N N 13 
4E0 C14 C15 SING N N 14 
4E0 C15 C16 SING N N 15 
4E0 C16 O17 SING N N 16 
4E0 O17 P18 SING N N 17 
4E0 C23 C24 SING N N 18 
4E0 C23 C22 SING N N 19 
4E0 P18 C21 SING N N 20 
4E0 P18 O19 DOUB N N 21 
4E0 C22 C21 SING N N 22 
4E0 C10 H1  SING N N 23 
4E0 C10 H2  SING N N 24 
4E0 C13 H3  SING N N 25 
4E0 C13 H4  SING N N 26 
4E0 C15 H5  SING N N 27 
4E0 C15 H6  SING N N 28 
4E0 C21 H7  SING N N 29 
4E0 C21 H8  SING N N 30 
4E0 C22 H9  SING N N 31 
4E0 C22 H10 SING N N 32 
4E0 C24 H11 SING N N 33 
4E0 C24 H12 SING N N 34 
4E0 C24 H13 SING N N 35 
4E0 C01 H14 SING N N 36 
4E0 C01 H15 SING N N 37 
4E0 C01 H16 SING N N 38 
4E0 C02 H17 SING N N 39 
4E0 C02 H18 SING N N 40 
4E0 C03 H19 SING N N 41 
4E0 C03 H20 SING N N 42 
4E0 C04 H21 SING N N 43 
4E0 C04 H22 SING N N 44 
4E0 C05 H23 SING N N 45 
4E0 C05 H24 SING N N 46 
4E0 C06 H25 SING N N 47 
4E0 C06 H26 SING N N 48 
4E0 C07 H27 SING N N 49 
4E0 C07 H28 SING N N 50 
4E0 C08 H29 SING N N 51 
4E0 C08 H30 SING N N 52 
4E0 C09 H31 SING N N 53 
4E0 C09 H32 SING N N 54 
4E0 C11 H33 SING N N 55 
4E0 C11 H34 SING N N 56 
4E0 C12 H35 SING N N 57 
4E0 C12 H36 SING N N 58 
4E0 C14 H37 SING N N 59 
4E0 C14 H38 SING N N 60 
4E0 C16 H39 SING N N 61 
4E0 C16 H40 SING N N 62 
4E0 C23 H41 SING N N 63 
4E0 C23 H42 SING N N 64 
4E0 F1  P18 SING N N 65 
# 
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 
4E0 InChI            InChI                1.03  "InChI=1S/C20H42FO2P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-23-24(21,22)20-6-4-2/h3-20H2,1-2H3/t24-/m0/s1" 
4E0 InChIKey         InChI                1.03  CEGMKNGDPAYRIN-DEOSSOPVSA-N                                                                                    
4E0 SMILES_CANONICAL CACTVS               3.385 "CCCCCCCCCCCCCCCCO[P@@](F)(=O)CCCC"                                                                            
4E0 SMILES           CACTVS               3.385 "CCCCCCCCCCCCCCCCO[P](F)(=O)CCCC"                                                                              
4E0 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCCCCCCCCCCCCCCCOP(=O)(CCCC)F"                                                                                
4E0 SMILES           "OpenEye OEToolkits" 2.0.7 "CCCCCCCCCCCCCCCCOP(=O)(CCCC)F"                                                                                
# 
_pdbx_chem_comp_identifier.comp_id           4E0 
_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        "1-[butyl(fluoranyl)phosphoryl]oxyhexadecane" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
4E0 "Create component" 2021-07-01 PDBE 
4E0 "Initial release"  2021-09-15 RCSB 
4E0 "Modify PCM"       2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            4E0 
_pdbx_chem_comp_pcm.modified_residue_id                SER 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           Lipid/lipid-like 
_pdbx_chem_comp_pcm.position                           "Amino-acid side chain" 
_pdbx_chem_comp_pcm.polypeptide_position               "Any position" 
_pdbx_chem_comp_pcm.comp_id_linking_atom               P18 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   OG 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
