data_1QY
# 
_chem_comp.id                                    1QY 
_chem_comp.name                                  "tetradecyl hydrogen (R)-(3-azidopropyl)phosphonate" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H36 N3 O3 P" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2013-05-01 
_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                        361.460 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     1QY 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   Y 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        4KE8 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_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 
1QY C14 C14 C 0  1 N N N N N N 15.507 -15.984 -15.845 -13.860 0.790  0.154  C14 1QY 1  
1QY C13 C13 C 0  1 N N N N N N 14.199 -15.674 -16.593 -12.644 -0.013 -0.313 C13 1QY 2  
1QY C12 C12 C 0  1 N N N N N N 13.187 -15.023 -15.641 -11.364 0.666  0.178  C12 1QY 3  
1QY C11 C11 C 0  1 N N N N N N 12.851 -13.607 -16.127 -10.149 -0.137 -0.290 C11 1QY 4  
1QY C10 C10 C 0  1 N N N N N N 11.392 -13.286 -15.795 -8.869  0.542  0.201  C10 1QY 5  
1QY C9  C9  C 0  1 N N N N N N 10.467 -14.392 -16.317 -7.654  -0.261 -0.267 C9  1QY 6  
1QY C8  C8  C 0  1 N N N N N N 9.132  -14.343 -15.572 -6.374  0.419  0.224  C8  1QY 7  
1QY C7  C7  C 0  1 N N N N N N 8.053  -13.753 -16.490 -5.158  -0.385 -0.244 C7  1QY 8  
1QY C6  C6  C 0  1 N N N N N N 6.666  -14.136 -15.971 -3.878  0.295  0.247  C6  1QY 9  
1QY C5  C5  C 0  1 N N N N N N 5.678  -13.014 -16.300 -2.663  -0.508 -0.221 C5  1QY 10 
1QY C4  C4  C 0  1 N N N N N N 4.843  -13.412 -17.509 -1.383  0.171  0.270  C4  1QY 11 
1QY C3  C3  C 0  1 N N N N N N 4.458  -12.151 -18.285 -0.168  -0.632 -0.197 C3  1QY 12 
1QY C2  C2  C 0  1 N N N N N N 3.621  -11.224 -17.401 1.112   0.047  0.294  C2  1QY 13 
1QY C1  C1  C 0  1 N N N N N N 2.320  -10.855 -18.133 2.328   -0.756 -0.174 C1  1QY 14 
1QY O1  O1  O 0  1 N N N N N N 1.647  -12.066 -18.476 3.523   -0.121 0.284  O1  1QY 15 
1QY P1  P1  P 0  1 N N N N N N 0.359  -11.827 -19.451 4.995   -0.696 -0.025 P1  1QY 16 
1QY O2  O2  O 0  1 N N N N N N 0.562  -10.725 -20.404 5.162   -0.862 -1.486 O2  1QY 17 
1QY C1H C1H C 0  1 N N N N N N 0.090  -13.339 -20.366 6.247   0.472  0.601  C1H 1QY 18 
1QY C2H C2H C 0  1 N N N N N N 1.376  -13.660 -21.110 7.641   -0.011 0.198  C2H 1QY 19 
1QY C3H C3H C 0  1 N N N N N N 1.656  -15.151 -21.011 8.692   0.969  0.724  C3H 1QY 20 
1QY N1  N1  N 0  1 N N N N N N 2.768  -15.318 -20.067 10.028  0.506  0.337  N1  1QY 21 
1QY N2  N2  N 1  1 N N N N N N 3.784  -14.789 -20.368 10.684  1.156  -0.304 N2  1QY 22 
1QY N3  N3  N -1 1 N N N N N N 4.856  -14.432 -20.691 11.340  1.805  -0.945 N3  1QY 23 
1QY H1  H1  H 0  1 N N N N N N 16.224 -16.450 -16.537 -14.772 0.306  -0.195 H1  1QY 24 
1QY H2  H2  H 0  1 N N N N N N 15.933 -15.050 -15.449 -13.868 0.836  1.243  H2  1QY 25 
1QY H3  H3  H 0  1 N N N N N N 15.299 -16.673 -15.013 -13.806 1.800  -0.252 H3  1QY 26 
1QY H4  H4  H 0  1 N N N N N N 14.410 -14.986 -17.425 -12.698 -1.023 0.093  H4  1QY 27 
1QY H5  H5  H 0  1 N N N N N N 13.776 -16.609 -16.989 -12.637 -0.059 -1.402 H5  1QY 28 
1QY H6  H6  H 0  1 N N N N N N 12.268 -15.628 -15.616 -11.311 1.676  -0.228 H6  1QY 29 
1QY H7  H7  H 0  1 N N N N N N 13.619 -14.969 -14.631 -11.372 0.712  1.267  H7  1QY 30 
1QY H8  H8  H 0  1 N N N N N N 13.001 -13.548 -17.215 -10.203 -1.147 0.116  H8  1QY 31 
1QY H9  H9  H 0  1 N N N N N N 13.509 -12.882 -15.626 -10.141 -0.183 -1.379 H9  1QY 32 
1QY H10 H10 H 0  1 N N N N N N 11.115 -12.331 -16.265 -8.815  1.553  -0.205 H10 1QY 33 
1QY H11 H11 H 0  1 N N N N N N 11.279 -13.204 -14.704 -8.877  0.588  1.290  H11 1QY 34 
1QY H12 H12 H 0  1 N N N N N N 10.291 -14.244 -17.393 -7.708  -1.271 0.139  H12 1QY 35 
1QY H13 H13 H 0  1 N N N N N N 10.941 -15.371 -16.154 -7.646  -0.307 -1.356 H13 1QY 36 
1QY H14 H14 H 0  1 N N N N N N 9.235  -13.713 -14.676 -6.320  1.429  -0.182 H14 1QY 37 
1QY H15 H15 H 0  1 N N N N N N 8.842  -15.361 -15.273 -6.382  0.465  1.313  H15 1QY 38 
1QY H16 H16 H 0  1 N N N N N N 8.184  -14.148 -17.508 -5.212  -1.395 0.162  H16 1QY 39 
1QY H17 H17 H 0  1 N N N N N N 8.147  -12.657 -16.507 -5.151  -0.431 -1.333 H17 1QY 40 
1QY H18 H18 H 0  1 N N N N N N 6.337  -15.069 -16.453 -3.825  1.305  -0.159 H18 1QY 41 
1QY H19 H19 H 0  1 N N N N N N 6.708  -14.281 -14.881 -3.886  0.341  1.336  H19 1QY 42 
1QY H20 H20 H 0  1 N N N N N N 6.233  -12.091 -16.525 -2.717  -1.518 0.185  H20 1QY 43 
1QY H21 H21 H 0  1 N N N N N N 5.017  -12.843 -15.438 -2.655  -0.554 -1.310 H21 1QY 44 
1QY H22 H22 H 0  1 N N N N N N 3.933  -13.931 -17.174 -1.329  1.181  -0.135 H22 1QY 45 
1QY H23 H23 H 0  1 N N N N N N 5.428  -14.080 -18.158 -1.391  0.217  1.359  H23 1QY 46 
1QY H24 H24 H 0  1 N N N N N N 5.371  -11.625 -18.601 -0.222  -1.642 0.208  H24 1QY 47 
1QY H25 H25 H 0  1 N N N N N N 3.872  -12.434 -19.172 -0.160  -0.678 -1.286 H25 1QY 48 
1QY H26 H26 H 0  1 N N N N N N 3.379  -11.736 -16.458 1.166   1.057  -0.112 H26 1QY 49 
1QY H27 H27 H 0  1 N N N N N N 4.192  -10.309 -17.185 1.104   0.093  1.383  H27 1QY 50 
1QY H28 H28 H 0  1 N N N N N N 2.554  -10.287 -19.045 2.274   -1.766 0.232  H28 1QY 51 
1QY H29 H29 H 0  1 N N N N N N 1.682  -10.247 -17.475 2.335   -0.802 -1.263 H29 1QY 52 
1QY H31 H31 H 0  1 N N N N N N -0.734 -13.203 -21.082 6.068   1.459  0.176  H31 1QY 53 
1QY H32 H32 H 0  1 N N N N N N -0.157 -14.157 -19.674 6.181   0.526  1.688  H32 1QY 54 
1QY H33 H33 H 0  1 N N N N N N 2.209  -13.099 -20.662 7.821   -0.999 0.623  H33 1QY 55 
1QY H34 H34 H 0  1 N N N N N N 1.269  -13.376 -22.167 7.707   -0.066 -0.889 H34 1QY 56 
1QY H35 H35 H 0  1 N N N N N N 0.764  -15.679 -20.642 8.513   1.956  0.299  H35 1QY 57 
1QY H36 H36 H 0  1 N N N N N N 1.935  -15.549 -21.998 8.627   1.023  1.810  H36 1QY 58 
1QY O3  O3  O 0  1 N Y N N N N ?      ?       ?       5.179   -2.121 0.701  O3  1QY 59 
1QY H30 H30 H 0  1 N Y N N N N ?      ?       ?       5.082   -2.087 1.663  H30 1QY 60 
# 
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 
1QY C2H C3H SING N N 1  
1QY C2H C1H SING N N 2  
1QY C3H N1  SING N N 3  
1QY N3  N2  DOUB N N 4  
1QY O2  P1  DOUB N N 5  
1QY N2  N1  DOUB N N 6  
1QY C1H P1  SING N N 7  
1QY P1  O1  SING N N 8  
1QY O1  C1  SING N N 9  
1QY C3  C4  SING N N 10 
1QY C3  C2  SING N N 11 
1QY C1  C2  SING N N 12 
1QY C4  C5  SING N N 13 
1QY C13 C14 SING N N 14 
1QY C13 C12 SING N N 15 
1QY C7  C6  SING N N 16 
1QY C7  C8  SING N N 17 
1QY C9  C10 SING N N 18 
1QY C9  C8  SING N N 19 
1QY C5  C6  SING N N 20 
1QY C11 C10 SING N N 21 
1QY C11 C12 SING N N 22 
1QY C14 H1  SING N N 23 
1QY C14 H2  SING N N 24 
1QY C14 H3  SING N N 25 
1QY C13 H4  SING N N 26 
1QY C13 H5  SING N N 27 
1QY C12 H6  SING N N 28 
1QY C12 H7  SING N N 29 
1QY C11 H8  SING N N 30 
1QY C11 H9  SING N N 31 
1QY C10 H10 SING N N 32 
1QY C10 H11 SING N N 33 
1QY C9  H12 SING N N 34 
1QY C9  H13 SING N N 35 
1QY C8  H14 SING N N 36 
1QY C8  H15 SING N N 37 
1QY C7  H16 SING N N 38 
1QY C7  H17 SING N N 39 
1QY C6  H18 SING N N 40 
1QY C6  H19 SING N N 41 
1QY C5  H20 SING N N 42 
1QY C5  H21 SING N N 43 
1QY C4  H22 SING N N 44 
1QY C4  H23 SING N N 45 
1QY C3  H24 SING N N 46 
1QY C3  H25 SING N N 47 
1QY C2  H26 SING N N 48 
1QY C2  H27 SING N N 49 
1QY C1  H28 SING N N 50 
1QY C1  H29 SING N N 51 
1QY C1H H31 SING N N 52 
1QY C1H H32 SING N N 53 
1QY C2H H33 SING N N 54 
1QY C2H H34 SING N N 55 
1QY C3H H35 SING N N 56 
1QY C3H H36 SING N N 57 
1QY P1  O3  SING N N 58 
1QY O3  H30 SING N N 59 
# 
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 
1QY SMILES           ACDLabs              12.01 "[N-]=[N+]=N\CCCP(=O)(OCCCCCCCCCCCCCC)O"                                                                     
1QY InChI            InChI                1.03  "InChI=1S/C17H36N3O3P/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-23-24(21,22)17-14-15-19-20-18/h2-17H2,1H3,(H,21,22)" 
1QY InChIKey         InChI                1.03  VPIQHARZTFLBCM-UHFFFAOYSA-N                                                                                  
1QY SMILES_CANONICAL CACTVS               3.370 "CCCCCCCCCCCCCCO[P](O)(=O)CCCN=[N+]=[N-]"                                                                    
1QY SMILES           CACTVS               3.370 "CCCCCCCCCCCCCCO[P](O)(=O)CCCN=[N+]=[N-]"                                                                    
1QY SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCCCCCCCCCCCCCO[P@@](=O)(CCCN=[N+]=[N-])O"                                                                  
1QY SMILES           "OpenEye OEToolkits" 1.7.6 "CCCCCCCCCCCCCCOP(=O)(CCCN=[N+]=[N-])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 
1QY "SYSTEMATIC NAME" ACDLabs              12.01 "tetradecyl hydrogen (R)-(3-azidopropyl)phosphonate" 
1QY "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "3-azidopropyl(tetradecoxy)phosphinic 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 
1QY "Create component"         2013-05-01 RCSB 
1QY "Modify leaving atom flag" 2013-05-17 RCSB 
1QY "Initial release"          2013-09-18 RCSB 
1QY "Modify PCM"               2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            1QY 
_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               P1 
_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      ? 
# 
