data_A1LXX
# 
_chem_comp.id                                    A1LXX 
_chem_comp.name                                  "4-[dodecyl(dimethyl)-$l^{4}-azanyl]butanoic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H38 N O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    1 
_chem_comp.pdbx_initial_date                     2024-02-06 
_chem_comp.pdbx_modified_date                    2024-07-19 
_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                        300.500 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1LXX 
_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        8XYN 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
A1LXX C01 C1  C 0 1 N N N N N N -28.373 41.834 14.321 -11.506 0.500  -0.000 C01 A1LXX 1  
A1LXX C02 C2  C 0 1 N N N N N N -29.160 40.955 13.356 -10.278 -0.414 0.000  C02 A1LXX 2  
A1LXX C03 C3  C 0 1 N N N N N N -28.243 40.075 12.527 -9.008  0.439  -0.000 C03 A1LXX 3  
A1LXX C04 C4  C 0 1 N N N N N N -28.973 39.393 11.383 -7.781  -0.475 0.000  C04 A1LXX 4  
A1LXX C05 C5  C 0 1 N N N N N N -28.019 38.641 10.472 -6.510  0.378  -0.000 C05 A1LXX 5  
A1LXX C06 C6  C 0 1 N N N N N N -27.726 39.467 9.235  -5.283  -0.535 0.000  C06 A1LXX 6  
A1LXX C07 C7  C 0 1 N N N N N N -26.563 38.895 8.435  -4.013  0.318  -0.000 C07 A1LXX 7  
A1LXX C08 C8  C 0 1 N N N N N N -26.296 39.750 7.201  -2.785  -0.596 0.000  C08 A1LXX 8  
A1LXX C09 C9  C 0 1 N N N N N N -25.689 38.931 6.067  -1.515  0.257  -0.000 C09 A1LXX 9  
A1LXX C10 C10 C 0 1 N N N N N N -26.289 39.329 4.730  -0.287  -0.657 0.000  C10 A1LXX 10 
A1LXX C11 C11 C 0 1 N N N N N N -26.149 38.209 3.709  0.983   0.196  -0.000 C11 A1LXX 11 
A1LXX C12 C12 C 0 1 N N N N N N -25.140 38.603 2.632  2.210   -0.717 0.000  C12 A1LXX 12 
A1LXX C14 C13 C 0 1 N N N N N N -25.854 36.844 1.212  3.451   0.949  -1.200 C14 A1LXX 13 
A1LXX C15 C14 C 0 1 N N N N N N -23.734 37.879 0.863  3.451   0.950  1.199  C15 A1LXX 14 
A1LXX C16 C15 C 0 1 N N N N N N -24.099 36.474 2.776  4.609   -0.776 0.000  C16 A1LXX 15 
A1LXX C17 C16 C 0 1 N N N N N N -22.841 37.060 3.422  5.879   0.077  -0.000 C17 A1LXX 16 
A1LXX C18 C17 C 0 1 N N N N N N -21.631 36.143 3.323  7.106   -0.836 0.000  C18 A1LXX 17 
A1LXX C19 C18 C 0 1 N N N N N N -20.660 36.309 4.509  8.358   0.004  0.000  C19 A1LXX 18 
A1LXX N13 N1  N 1 1 N N N N N N -24.703 37.447 1.868  3.430   0.101  -0.000 N13 A1LXX 19 
A1LXX O20 O1  O 0 1 N N N N N N -19.577 36.925 4.344  8.276   1.209  -0.001 O20 A1LXX 20 
A1LXX O21 O2  O 0 1 N N N N N N -20.930 35.819 5.639  9.563   -0.587 0.000  O21 A1LXX 21 
A1LXX H1  H1  H 0 1 N N N N N N -29.069 42.456 14.903 -12.411 -0.108 0.000  H1  A1LXX 22 
A1LXX H2  H2  H 0 1 N N N N N N -27.791 41.198 15.004 -11.491 1.129  0.889  H2  A1LXX 23 
A1LXX H3  H3  H 0 1 N N N N N N -27.690 42.482 13.752 -11.491 1.128  -0.891 H3  A1LXX 24 
A1LXX H4  H4  H 0 1 N N N N N N -29.743 41.599 12.681 -10.294 -1.042 0.891  H4  A1LXX 25 
A1LXX H5  H5  H 0 1 N N N N N N -29.844 40.315 13.933 -10.294 -1.043 -0.889 H5  A1LXX 26 
A1LXX H6  H6  H 0 1 N N N N N N -27.810 39.303 13.180 -8.993  1.068  -0.891 H6  A1LXX 27 
A1LXX H7  H7  H 0 1 N N N N N N -27.437 40.698 12.111 -8.993  1.069  0.889  H7  A1LXX 28 
A1LXX H8  H8  H 0 1 N N N N N N -29.501 40.156 10.793 -7.796  -1.103 0.891  H8  A1LXX 29 
A1LXX H9  H9  H 0 1 N N N N N N -29.702 38.682 11.800 -7.796  -1.104 -0.889 H9  A1LXX 30 
A1LXX H10 H10 H 0 1 N N N N N N -28.477 37.687 10.173 -6.495  1.007  -0.891 H10 A1LXX 31 
A1LXX H11 H11 H 0 1 N N N N N N -27.080 38.445 11.010 -6.495  1.008  0.890  H11 A1LXX 32 
A1LXX H12 H12 H 0 1 N N N N N N -27.476 40.493 9.543  -5.298  -1.164 0.891  H12 A1LXX 33 
A1LXX H13 H13 H 0 1 N N N N N N -28.622 39.484 8.598  -5.298  -1.165 -0.889 H13 A1LXX 34 
A1LXX H14 H14 H 0 1 N N N N N N -26.809 37.870 8.120  -3.997  0.946  -0.891 H14 A1LXX 35 
A1LXX H15 H15 H 0 1 N N N N N N -25.662 38.878 9.066  -3.997  0.947  0.890  H15 A1LXX 36 
A1LXX H16 H16 H 0 1 N N N N N N -25.599 40.557 7.471  -2.800  -1.224 0.891  H16 A1LXX 37 
A1LXX H17 H17 H 0 1 N N N N N N -27.246 40.186 6.857  -2.800  -1.225 -0.889 H17 A1LXX 38 
A1LXX H18 H18 H 0 1 N N N N N N -25.887 37.864 6.247  -1.500  0.886  -0.890 H18 A1LXX 39 
A1LXX H19 H19 H 0 1 N N N N N N -24.603 39.103 6.040  -1.500  0.886  0.890  H19 A1LXX 40 
A1LXX H20 H20 H 0 1 N N N N N N -25.769 40.223 4.355  -0.303  -1.285 0.891  H20 A1LXX 41 
A1LXX H21 H21 H 0 1 N N N N N N -27.356 39.556 4.869  -0.303  -1.286 -0.889 H21 A1LXX 42 
A1LXX H22 H22 H 0 1 N N N N N N -27.126 38.020 3.240  0.998   0.825  -0.890 H22 A1LXX 43 
A1LXX H23 H23 H 0 1 N N N N N N -25.802 37.296 4.216  0.998   0.826  0.890  H23 A1LXX 44 
A1LXX H24 H24 H 0 1 N N N N N N -24.266 39.066 3.113  2.195   -1.346 0.891  H24 A1LXX 45 
A1LXX H25 H25 H 0 1 N N N N N N -25.609 39.327 1.949  2.195   -1.347 -0.889 H25 A1LXX 46 
A1LXX H26 H26 H 0 1 N N N N N N -26.581 36.520 1.971  4.356   1.556  -1.200 H26 A1LXX 47 
A1LXX H27 H27 H 0 1 N N N N N N -26.324 37.582 0.545  3.435   0.319  -2.090 H27 A1LXX 48 
A1LXX H28 H28 H 0 1 N N N N N N -25.526 35.974 0.623  2.576   1.599  -1.200 H28 A1LXX 49 
A1LXX H29 H29 H 0 1 N N N N N N -22.866 38.334 1.362  2.576   1.601  1.199  H29 A1LXX 50 
A1LXX H30 H30 H 0 1 N N N N N N -23.405 37.010 0.274  3.435   0.321  2.089  H30 A1LXX 51 
A1LXX H31 H31 H 0 1 N N N N N N -24.202 38.618 0.196  4.356   1.558  1.199  H31 A1LXX 52 
A1LXX H32 H32 H 0 1 N N N N N N -24.823 36.213 3.562  4.593   -1.405 -0.889 H32 A1LXX 53 
A1LXX H33 H33 H 0 1 N N N N N N -23.829 35.569 2.211  4.593   -1.404 0.891  H33 A1LXX 54 
A1LXX H34 H34 H 0 1 N N N N N N -22.601 38.010 2.921  5.894   0.706  -0.890 H34 A1LXX 55 
A1LXX H35 H35 H 0 1 N N N N N N -23.050 37.249 4.485  5.894   0.707  0.890  H35 A1LXX 56 
A1LXX H36 H36 H 0 1 N N N N N N -21.981 35.100 3.298  7.091   -1.465 0.891  H36 A1LXX 57 
A1LXX H37 H37 H 0 1 N N N N N N -21.092 36.371 2.392  7.091   -1.466 -0.889 H37 A1LXX 58 
A1LXX H38 H38 H 0 1 N N N N N N -20.220 36.003 6.242  10.336  -0.007 0.000  H38 A1LXX 59 
# 
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 
A1LXX C15 N13 SING N N 1  
A1LXX C14 N13 SING N N 2  
A1LXX N13 C12 SING N N 3  
A1LXX N13 C16 SING N N 4  
A1LXX C12 C11 SING N N 5  
A1LXX C16 C17 SING N N 6  
A1LXX C18 C17 SING N N 7  
A1LXX C18 C19 SING N N 8  
A1LXX C11 C10 SING N N 9  
A1LXX O20 C19 DOUB N N 10 
A1LXX C19 O21 SING N N 11 
A1LXX C10 C09 SING N N 12 
A1LXX C09 C08 SING N N 13 
A1LXX C08 C07 SING N N 14 
A1LXX C07 C06 SING N N 15 
A1LXX C06 C05 SING N N 16 
A1LXX C05 C04 SING N N 17 
A1LXX C04 C03 SING N N 18 
A1LXX C03 C02 SING N N 19 
A1LXX C02 C01 SING N N 20 
A1LXX C01 H1  SING N N 21 
A1LXX C01 H2  SING N N 22 
A1LXX C01 H3  SING N N 23 
A1LXX C02 H4  SING N N 24 
A1LXX C02 H5  SING N N 25 
A1LXX C03 H6  SING N N 26 
A1LXX C03 H7  SING N N 27 
A1LXX C04 H8  SING N N 28 
A1LXX C04 H9  SING N N 29 
A1LXX C05 H10 SING N N 30 
A1LXX C05 H11 SING N N 31 
A1LXX C06 H12 SING N N 32 
A1LXX C06 H13 SING N N 33 
A1LXX C07 H14 SING N N 34 
A1LXX C07 H15 SING N N 35 
A1LXX C08 H16 SING N N 36 
A1LXX C08 H17 SING N N 37 
A1LXX C09 H18 SING N N 38 
A1LXX C09 H19 SING N N 39 
A1LXX C10 H20 SING N N 40 
A1LXX C10 H21 SING N N 41 
A1LXX C11 H22 SING N N 42 
A1LXX C11 H23 SING N N 43 
A1LXX C12 H24 SING N N 44 
A1LXX C12 H25 SING N N 45 
A1LXX C14 H26 SING N N 46 
A1LXX C14 H27 SING N N 47 
A1LXX C14 H28 SING N N 48 
A1LXX C15 H29 SING N N 49 
A1LXX C15 H30 SING N N 50 
A1LXX C15 H31 SING N N 51 
A1LXX C16 H32 SING N N 52 
A1LXX C16 H33 SING N N 53 
A1LXX C17 H34 SING N N 54 
A1LXX C17 H35 SING N N 55 
A1LXX C18 H36 SING N N 56 
A1LXX C18 H37 SING N N 57 
A1LXX O21 H38 SING N N 58 
# 
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 
A1LXX InChI            InChI                1.06  "InChI=1S/C18H37NO2/c1-4-5-6-7-8-9-10-11-12-13-16-19(2,3)17-14-15-18(20)21/h4-17H2,1-3H3/p+1" 
A1LXX InChIKey         InChI                1.06  ZFVNBVQBIZJUEY-UHFFFAOYSA-O                                                                   
A1LXX SMILES_CANONICAL CACTVS               3.385 "CCCCCCCCCCCC[N+](C)(C)CCCC(O)=O"                                                             
A1LXX SMILES           CACTVS               3.385 "CCCCCCCCCCCC[N+](C)(C)CCCC(O)=O"                                                             
A1LXX SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCCCCCCCCCCC[N+](C)(C)CCCC(=O)O"                                                             
A1LXX SMILES           "OpenEye OEToolkits" 2.0.7 "CCCCCCCCCCCC[N+](C)(C)CCCC(=O)O"                                                             
# 
_pdbx_chem_comp_identifier.comp_id           A1LXX 
_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        "dodecyl-dimethyl-(4-oxidanyl-4-oxidanylidene-butyl)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 
A1LXX "Create component" 2024-02-06 PDBJ 
A1LXX "Initial release"  2024-07-24 RCSB 
# 
