data_A1L69
# 
_chem_comp.id                                    A1L69 
_chem_comp.name                                  "[(~{Z},2~{R},3~{S})-2-azanyl-3-oxidanyl-hexadec-4-enyl] dihydrogen phosphate" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H34 N O5 P" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-12-26 
_chem_comp.pdbx_modified_date                    2025-11-21 
_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                        351.419 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1L69 
_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        9L74 
_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 
A1L69 C11 C1  C 0 1 N N N N N N 141.627 153.271 190.036 -0.004  -1.922 0.638  C11 A1L69 1  
A1L69 C14 C2  C 0 1 N N S N N N 138.994 152.635 191.407 2.495   -1.390 -0.562 C14 A1L69 2  
A1L69 C15 C3  C 0 1 N N R N N N 137.868 151.704 191.979 3.936   -1.253 -0.067 C15 A1L69 3  
A1L69 C16 C4  C 0 1 N N N N N N 137.268 152.121 193.396 4.406   0.190  -0.258 C16 A1L69 4  
A1L69 C01 C5  C 0 1 N N N N N N 152.650 153.754 184.349 -11.707 2.403  0.017  C01 A1L69 5  
A1L69 C02 C6  C 0 1 N N N N N N 151.201 153.980 183.928 -10.779 1.251  -0.372 C02 A1L69 6  
A1L69 C03 C7  C 0 1 N N N N N N 150.185 153.571 185.003 -9.366  1.538  0.141  C03 A1L69 7  
A1L69 C04 C8  C 0 1 N N N N N N 148.759 154.079 184.717 -8.438  0.386  -0.247 C04 A1L69 8  
A1L69 C05 C9  C 0 1 N N N N N N 147.721 153.583 185.745 -7.026  0.673  0.265  C05 A1L69 9  
A1L69 C06 C10 C 0 1 N N N N N N 146.444 154.444 185.853 -6.098  -0.480 -0.123 C06 A1L69 10 
A1L69 C07 C11 C 0 1 N N N N N N 145.839 154.503 187.278 -4.685  -0.192 0.389  C07 A1L69 11 
A1L69 C08 C12 C 0 1 N N N N N N 144.360 154.048 187.380 -3.757  -1.345 0.001  C08 A1L69 12 
A1L69 C09 C13 C 0 1 N N N N N N 143.712 154.253 188.774 -2.344  -1.057 0.514  C09 A1L69 13 
A1L69 C10 C14 C 0 1 N N N N N N 143.010 153.010 189.389 -1.416  -2.210 0.125  C10 A1L69 14 
A1L69 C12 C15 C 0 1 N N N N N N 141.513 152.882 191.488 0.910   -3.058 0.255  C12 A1L69 15 
A1L69 C13 C16 C 0 1 N N N N N N 140.345 152.603 192.083 2.032   -2.812 -0.375 C13 A1L69 16 
A1L69 N22 N1  N 0 1 N N N N N N 136.819 151.545 190.960 4.000   -1.605 1.357  N22 A1L69 17 
A1L69 O17 O1  O 0 1 N N N N N N 136.446 153.164 193.203 5.787   0.292  0.095  O17 A1L69 18 
A1L69 O19 O2  O 0 1 N N N N N N 135.054 155.145 194.124 6.503   2.234  -1.349 O19 A1L69 19 
A1L69 O20 O3  O 0 1 N N N N N N 134.107 152.757 194.247 6.009   2.721  1.078  O20 A1L69 20 
A1L69 O21 O4  O 0 1 N N N N N N 136.083 153.416 195.742 8.160   1.392  0.359  O21 A1L69 21 
A1L69 O23 O5  O 0 1 N N N N N N 138.597 153.975 191.366 2.433   -1.048 -1.948 O23 A1L69 22 
A1L69 P18 P1  P 0 1 N N N N N N 135.259 153.700 194.506 6.613   1.672  0.016  P18 A1L69 23 
A1L69 H1  H1  H 0 1 N N N N N N 141.411 154.346 189.954 0.362   -0.996 0.195  H1  A1L69 24 
A1L69 H2  H2  H 0 1 N N N N N N 140.874 152.701 189.471 -0.024  -1.822 1.723  H2  A1L69 25 
A1L69 H3  H3  H 0 1 N N N N N N 139.158 152.303 190.371 1.850   -0.720 0.007  H3  A1L69 26 
A1L69 H4  H4  H 0 1 N N N N N N 138.332 150.718 192.127 4.581   -1.923 -0.636 H4  A1L69 27 
A1L69 H5  H5  H 0 1 N N N N N N 136.708 151.278 193.828 4.275   0.481  -1.300 H5  A1L69 28 
A1L69 H6  H6  H 0 1 N N N N N N 138.083 152.408 194.077 3.818   0.851  0.380  H6  A1L69 29 
A1L69 H7  H7  H 0 1 N N N N N N 153.322 154.067 183.536 -11.727 2.503  1.102  H7  A1L69 30 
A1L69 H8  H8  H 0 1 N N N N N N 152.866 154.345 185.251 -11.341 3.329  -0.427 H8  A1L69 31 
A1L69 H9  H9  H 0 1 N N N N N N 152.807 152.687 184.564 -12.713 2.198  -0.349 H9  A1L69 32 
A1L69 H10 H10 H 0 1 N N N N N N 151.064 155.049 183.707 -11.145 0.325  0.072  H10 A1L69 33 
A1L69 H11 H11 H 0 1 N N N N N N 151.005 153.390 183.020 -10.758 1.151  -1.457 H11 A1L69 34 
A1L69 H12 H12 H 0 1 N N N N N N 150.160 152.473 185.060 -9.000  2.464  -0.302 H12 A1L69 35 
A1L69 H13 H13 H 0 1 N N N N N N 150.515 153.981 185.969 -9.387  1.638  1.226  H13 A1L69 36 
A1L69 H14 H14 H 0 1 N N N N N N 148.770 155.179 184.733 -8.804  -0.541 0.196  H14 A1L69 37 
A1L69 H15 H15 H 0 1 N N N N N N 148.457 153.730 183.719 -8.418  0.285  -1.333 H15 A1L69 38 
A1L69 H16 H16 H 0 1 N N N N N N 147.422 152.563 185.462 -6.660  1.599  -0.178 H16 A1L69 39 
A1L69 H17 H17 H 0 1 N N N N N N 148.203 153.563 186.734 -7.046  0.773  1.350  H17 A1L69 40 
A1L69 H18 H18 H 0 1 N N N N N N 146.691 155.469 185.540 -6.463  -1.406 0.320  H18 A1L69 41 
A1L69 H19 H19 H 0 1 N N N N N N 145.687 154.026 185.173 -6.077  -0.580 -1.208 H19 A1L69 42 
A1L69 H20 H20 H 0 1 N N N N N N 146.441 153.855 187.932 -4.319  0.734  -0.054 H20 A1L69 43 
A1L69 H21 H21 H 0 1 N N N N N N 145.902 155.542 187.633 -4.706  -0.092 1.475  H21 A1L69 44 
A1L69 H22 H22 H 0 1 N N N N N N 143.775 154.618 186.643 -4.123  -2.271 0.444  H22 A1L69 45 
A1L69 H23 H23 H 0 1 N N N N N N 144.314 152.977 187.135 -3.736  -1.445 -1.084 H23 A1L69 46 
A1L69 H24 H24 H 0 1 N N N N N N 144.503 154.571 189.469 -1.979  -0.131 0.070  H24 A1L69 47 
A1L69 H25 H25 H 0 1 N N N N N N 142.962 155.052 188.682 -2.365  -0.957 1.599  H25 A1L69 48 
A1L69 H26 H26 H 0 1 N N N N N N 142.874 152.268 188.588 -1.396  -2.310 -0.960 H26 A1L69 49 
A1L69 H27 H27 H 0 1 N N N N N N 143.673 152.596 190.163 -1.782  -3.136 0.569  H27 A1L69 50 
A1L69 H28 H28 H 0 1 N N N N N N 142.416 152.825 192.077 0.641   -4.074 0.501  H28 A1L69 51 
A1L69 H29 H29 H 0 1 N N N N N N 140.371 152.334 193.129 2.625   -3.628 -0.760 H29 A1L69 52 
A1L69 H30 H30 H 0 1 N N N N N N 136.096 150.953 191.315 4.951   -1.585 1.693  H30 A1L69 53 
A1L69 H31 H31 H 0 1 N N N N N N 136.435 152.440 190.734 3.410   -0.998 1.907  H31 A1L69 54 
A1L69 H33 H33 H 0 1 N N N N N N 133.384 153.238 193.861 6.048   2.418  1.996  H33 A1L69 55 
A1L69 H34 H34 H 0 1 N N N N N N 136.372 154.236 196.126 8.719   2.181  0.329  H34 A1L69 56 
A1L69 H35 H35 H 0 1 N N N N N N 139.303 154.504 191.015 2.983   -1.604 -2.516 H35 A1L69 57 
# 
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 
A1L69 C02 C01 SING N N 1  
A1L69 C02 C03 SING N N 2  
A1L69 C04 C03 SING N N 3  
A1L69 C04 C05 SING N N 4  
A1L69 C05 C06 SING N N 5  
A1L69 C06 C07 SING N N 6  
A1L69 C07 C08 SING N N 7  
A1L69 C08 C09 SING N N 8  
A1L69 C09 C10 SING N N 9  
A1L69 C10 C11 SING N N 10 
A1L69 C11 C12 SING N N 11 
A1L69 N22 C15 SING N N 12 
A1L69 O23 C14 SING N N 13 
A1L69 C14 C15 SING N N 14 
A1L69 C14 C13 SING N N 15 
A1L69 C12 C13 DOUB N Z 16 
A1L69 C15 C16 SING N N 17 
A1L69 O17 C16 SING N N 18 
A1L69 O17 P18 SING N N 19 
A1L69 O19 P18 DOUB N N 20 
A1L69 O20 P18 SING N N 21 
A1L69 P18 O21 SING N N 22 
A1L69 C11 H1  SING N N 23 
A1L69 C11 H2  SING N N 24 
A1L69 C14 H3  SING N N 25 
A1L69 C15 H4  SING N N 26 
A1L69 C16 H5  SING N N 27 
A1L69 C16 H6  SING N N 28 
A1L69 C01 H7  SING N N 29 
A1L69 C01 H8  SING N N 30 
A1L69 C01 H9  SING N N 31 
A1L69 C02 H10 SING N N 32 
A1L69 C02 H11 SING N N 33 
A1L69 C03 H12 SING N N 34 
A1L69 C03 H13 SING N N 35 
A1L69 C04 H14 SING N N 36 
A1L69 C04 H15 SING N N 37 
A1L69 C05 H16 SING N N 38 
A1L69 C05 H17 SING N N 39 
A1L69 C06 H18 SING N N 40 
A1L69 C06 H19 SING N N 41 
A1L69 C07 H20 SING N N 42 
A1L69 C07 H21 SING N N 43 
A1L69 C08 H22 SING N N 44 
A1L69 C08 H23 SING N N 45 
A1L69 C09 H24 SING N N 46 
A1L69 C09 H25 SING N N 47 
A1L69 C10 H26 SING N N 48 
A1L69 C10 H27 SING N N 49 
A1L69 C12 H28 SING N N 50 
A1L69 C13 H29 SING N N 51 
A1L69 N22 H30 SING N N 52 
A1L69 N22 H31 SING N N 53 
A1L69 O20 H33 SING N N 54 
A1L69 O21 H34 SING N N 55 
A1L69 O23 H35 SING N N 56 
# 
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 
A1L69 InChI            InChI                1.06  "InChI=1S/C16H34NO5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-16(18)15(17)14-22-23(19,20)21/h12-13,15-16,18H,2-11,14,17H2,1H3,(H2,19,20,21)/b13-12-/t15-,16+/m1/s1" 
A1L69 InChIKey         InChI                1.06  IQHNJQKWEMCXAD-AXUOUDRWSA-N                                                                                                                               
A1L69 SMILES_CANONICAL CACTVS               3.385 "CCCCCCCCCCC\C=C/[C@H](O)[C@H](N)CO[P](O)(O)=O"                                                                                                           
A1L69 SMILES           CACTVS               3.385 "CCCCCCCCCCCC=C[CH](O)[CH](N)CO[P](O)(O)=O"                                                                                                               
A1L69 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCCCCCCCCCC/C=C\[C@@H]([C@@H](COP(=O)(O)O)N)O"                                                                                                           
A1L69 SMILES           "OpenEye OEToolkits" 2.0.7 "CCCCCCCCCCCC=CC(C(COP(=O)(O)O)N)O"                                                                                                                       
# 
_pdbx_chem_comp_identifier.comp_id           A1L69 
_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        "[(~{Z},2~{R},3~{S})-2-azanyl-3-oxidanyl-hexadec-4-enyl] dihydrogen phosphate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1L69 "Create component"   2024-12-26 PDBJ 
A1L69 "Modify coordinates" 2025-08-28 PDBJ 
A1L69 "Initial release"    2025-11-26 RCSB 
# 
