data_A1L35
# 
_chem_comp.id                                    A1L35 
_chem_comp.name                                  "2-[[(2~{R})-3-acetyloxy-2-oxidanyl-propoxy]-oxidanyl-phosphoryl]oxyethyl-trimethyl-azanium" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H23 N O7 P" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    1 
_chem_comp.pdbx_initial_date                     2024-09-05 
_chem_comp.pdbx_modified_date                    2025-07-04 
_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                        300.266 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1L35 
_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        9JCO 
_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 
A1L35 C13 C1  C 0 1 N N N N N N 110.479 98.135  91.688 3.720  -0.946 -0.583 C13 A1L35 1  
A1L35 C17 C2  C 0 1 N N N N N N 112.715 96.435  91.983 5.222  0.528  1.246  C17 A1L35 2  
A1L35 C01 C3  C 0 1 N N N N N N 102.822 101.289 86.153 -7.260 1.515  -0.486 C01 A1L35 3  
A1L35 C02 C4  C 0 1 N N N N N N 102.797 101.711 87.621 -6.203 0.487  -0.174 C02 A1L35 4  
A1L35 C05 C5  C 0 1 N N N N N N 104.870 101.405 88.673 -3.941 -0.225 0.060  C05 A1L35 5  
A1L35 C06 C6  C 0 1 N N R N N N 105.571 100.510 89.692 -2.523 0.331  -0.085 C06 A1L35 6  
A1L35 C07 C7  C 0 1 N N N N N N 107.077 100.759 89.756 -1.509 -0.795 0.124  C07 A1L35 7  
A1L35 C14 C8  C 0 1 N N N N N N 111.345 98.115  92.945 4.704  0.123  -1.062 C14 A1L35 8  
A1L35 C16 C9  C 0 1 N N N N N N 113.510 97.705  93.821 3.570  1.866  0.134  C16 A1L35 9  
A1L35 C18 C10 C 0 1 N N N N N N 113.266 98.724  91.694 5.889  2.111  -0.428 C18 A1L35 10 
A1L35 N15 N1  N 1 1 N N N N N N 112.709 97.745  92.611 4.846  1.157  -0.028 N15 A1L35 11 
A1L35 O03 O1  O 0 1 N N N N N N 102.150 102.645 87.957 -6.525 -0.632 0.148  O03 A1L35 12 
A1L35 O04 O2  O 0 1 N N N N N N 103.536 100.994 88.568 -4.904 0.815  -0.254 O04 A1L35 13 
A1L35 O08 O3  O 0 1 N N N N N N 107.573 100.183 90.931 -0.191 -0.302 -0.126 O08 A1L35 14 
A1L35 O10 O4  O 0 1 N N N N N N 108.619 98.274  89.549 0.976  -2.418 -0.855 O10 A1L35 15 
A1L35 O11 O5  O 0 1 N N N N N N 106.815 97.725  91.139 1.320  -1.672 1.532  O11 A1L35 16 
A1L35 O12 O6  O 0 1 N N N N N N 109.146 98.319  92.072 2.413  -0.377 -0.478 O12 A1L35 17 
A1L35 O19 O7  O 0 1 N N N N N N 105.368 99.177  89.310 -2.309 1.352  0.892  O19 A1L35 18 
A1L35 P09 P1  P 0 1 N N N N N N 108.024 98.598  90.898 1.126  -1.219 -0.001 P09 A1L35 19 
A1L35 H1  H1  H 0 1 N N N N N N 110.582 97.181  91.151 3.702  -1.769 -1.297 H1  A1L35 20 
A1L35 H2  H2  H 0 1 N N N N N N 110.794 98.961  91.033 4.034  -1.317 0.393  H2  A1L35 21 
A1L35 H3  H3  H 0 1 N N N N N N 112.293 95.693  92.677 5.327  1.295  2.013  H3  A1L35 22 
A1L35 H4  H4  H 0 1 N N N N N N 112.108 96.465  91.066 4.448  -0.180 1.543  H4  A1L35 23 
A1L35 H5  H5  H 0 1 N N N N N N 113.748 96.154  91.730 6.169  0.002  1.125  H5  A1L35 24 
A1L35 H6  H6  H 0 1 N N N N N N 102.184 101.966 85.565 -8.247 1.068  -0.367 H6  A1L35 25 
A1L35 H7  H7  H 0 1 N N N N N N 103.854 101.338 85.775 -7.159 2.359  0.197  H7  A1L35 26 
A1L35 H8  H8  H 0 1 N N N N N N 102.446 100.259 86.061 -7.139 1.861  -1.512 H8  A1L35 27 
A1L35 H9  H9  H 0 1 N N N N N N 105.365 101.313 87.695 -4.074 -1.063 -0.625 H9  A1L35 28 
A1L35 H10 H10 H 0 1 N N N N N N 104.911 102.452 89.008 -4.094 -0.565 1.084  H10 A1L35 29 
A1L35 H11 H11 H 0 1 N N N N N N 105.138 100.697 90.686 -2.398 0.752  -1.083 H11 A1L35 30 
A1L35 H12 H12 H 0 1 N N N N N N 107.566 100.301 88.883 -1.573 -1.156 1.150  H12 A1L35 31 
A1L35 H13 H13 H 0 1 N N N N N N 107.274 101.841 89.761 -1.727 -1.613 -0.563 H13 A1L35 32 
A1L35 H14 H14 H 0 1 N N N N N N 111.342 99.115  93.404 5.675  -0.335 -1.252 H14 A1L35 33 
A1L35 H15 H15 H 0 1 N N N N N N 110.935 97.384  93.657 4.330  0.577  -1.980 H15 A1L35 34 
A1L35 H16 H16 H 0 1 N N N N N N 113.089 96.964  94.516 3.722  2.752  0.751  H16 A1L35 35 
A1L35 H17 H17 H 0 1 N N N N N N 114.543 97.424  93.568 3.193  2.164  -0.844 H17 A1L35 36 
A1L35 H18 H18 H 0 1 N N N N N N 113.506 98.697  94.296 2.847  1.208  0.617  H18 A1L35 37 
A1L35 H19 H19 H 0 1 N N N N N N 113.262 99.716  92.169 6.836  1.585  -0.549 H19 A1L35 38 
A1L35 H20 H20 H 0 1 N N N N N N 114.299 98.443  91.441 5.610  2.578  -1.373 H20 A1L35 39 
A1L35 H21 H21 H 0 1 N N N N N N 112.659 98.754  90.777 5.994  2.878  0.339  H21 A1L35 40 
A1L35 H22 H22 H 0 1 N N N N N N 106.682 97.154  90.391 1.425  -0.936 2.150  H22 A1L35 41 
A1L35 H23 H23 H 0 1 N N N N N N 105.797 98.600  89.931 -2.405 1.048  1.805  H23 A1L35 42 
# 
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 
A1L35 C01 C02 SING N N 1  
A1L35 C02 O03 DOUB N N 2  
A1L35 C02 O04 SING N N 3  
A1L35 O04 C05 SING N N 4  
A1L35 C05 C06 SING N N 5  
A1L35 O19 C06 SING N N 6  
A1L35 O10 P09 DOUB N N 7  
A1L35 C06 C07 SING N N 8  
A1L35 C07 O08 SING N N 9  
A1L35 P09 O08 SING N N 10 
A1L35 P09 O11 SING N N 11 
A1L35 P09 O12 SING N N 12 
A1L35 C13 O12 SING N N 13 
A1L35 C13 C14 SING N N 14 
A1L35 C18 N15 SING N N 15 
A1L35 C17 N15 SING N N 16 
A1L35 N15 C14 SING N N 17 
A1L35 N15 C16 SING N N 18 
A1L35 C13 H1  SING N N 19 
A1L35 C13 H2  SING N N 20 
A1L35 C17 H3  SING N N 21 
A1L35 C17 H4  SING N N 22 
A1L35 C17 H5  SING N N 23 
A1L35 C01 H6  SING N N 24 
A1L35 C01 H7  SING N N 25 
A1L35 C01 H8  SING N N 26 
A1L35 C05 H9  SING N N 27 
A1L35 C05 H10 SING N N 28 
A1L35 C06 H11 SING N N 29 
A1L35 C07 H12 SING N N 30 
A1L35 C07 H13 SING N N 31 
A1L35 C14 H14 SING N N 32 
A1L35 C14 H15 SING N N 33 
A1L35 C16 H16 SING N N 34 
A1L35 C16 H17 SING N N 35 
A1L35 C16 H18 SING N N 36 
A1L35 C18 H19 SING N N 37 
A1L35 C18 H20 SING N N 38 
A1L35 C18 H21 SING N N 39 
A1L35 O11 H22 SING N N 40 
A1L35 O19 H23 SING N N 41 
# 
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 
A1L35 InChI            InChI                1.06  "InChI=1S/C10H22NO7P/c1-9(12)16-7-10(13)8-18-19(14,15)17-6-5-11(2,3)4/h10,13H,5-8H2,1-4H3/p+1/t10-/m1/s1" 
A1L35 InChIKey         InChI                1.06  RYCNUMLMNKHWPZ-SNVBAGLBSA-O                                                                               
A1L35 SMILES_CANONICAL CACTVS               3.385 "CC(=O)OC[C@@H](O)CO[P](O)(=O)OCC[N+](C)(C)C"                                                             
A1L35 SMILES           CACTVS               3.385 "CC(=O)OC[CH](O)CO[P](O)(=O)OCC[N+](C)(C)C"                                                               
A1L35 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)O"                                                                
A1L35 SMILES           "OpenEye OEToolkits" 2.0.7 "CC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)O"                                                                    
# 
_pdbx_chem_comp_identifier.comp_id           A1L35 
_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        "2-[[(2~{R})-3-acetyloxy-2-oxidanyl-propoxy]-oxidanyl-phosphoryl]oxyethyl-trimethyl-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 
A1L35 "Create component" 2024-09-05 PDBJ 
A1L35 "Initial release"  2025-07-09 RCSB 
# 
