data_A1JK5
# 
_chem_comp.id                                    A1JK5 
_chem_comp.name                                  4-dodecyl-1-ethyl-1,2,3-triazole 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H31 N3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-07-21 
_chem_comp.pdbx_modified_date                    2025-11-07 
_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                        265.437 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1JK5 
_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        9S23 
_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_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 
A1JK5 C7  C1  C 0 1 N N N N N N -16.840 -10.353 -25.498 10.398 0.806  -0.224 C7  A1JK5 1  
A1JK5 C8  C2  C 0 1 N N N N N N -16.562 -11.673 -26.186 9.225  -0.162 -0.061 C8  A1JK5 2  
A1JK5 C9  C3  C 0 1 N N N N N N -17.627 -12.718 -25.907 7.908  0.612  -0.154 C9  A1JK5 3  
A1JK5 C10 C4  C 0 1 N N N N N N -17.309 -14.103 -26.453 6.735  -0.357 0.010  C10 A1JK5 4  
A1JK5 C11 C5  C 0 1 N N N N N N -18.333 -15.151 -26.050 5.418  0.417  -0.083 C11 A1JK5 5  
A1JK5 C12 C6  C 0 1 N N N N N N -19.720 -14.893 -26.616 4.245  -0.552 0.080  C12 A1JK5 6  
A1JK5 C13 C7  C 0 1 N N N N N N -20.852 -15.588 -25.874 2.928  0.222  -0.012 C13 A1JK5 7  
A1JK5 C14 C8  C 0 1 N N N N N N -22.187 -15.491 -26.596 1.755  -0.746 0.151  C14 A1JK5 8  
A1JK5 C15 C9  C 0 1 N N N N N N -23.399 -15.951 -25.799 0.438  0.027  0.058  C15 A1JK5 9  
A1JK5 C16 C10 C 0 1 N N N N N N -24.627 -16.187 -26.669 -0.735 -0.941 0.222  C16 A1JK5 10 
A1JK5 C17 C11 C 0 1 N N N N N N -25.911 -16.493 -25.912 -2.051 -0.167 0.129  C17 A1JK5 11 
A1JK5 C18 C12 C 0 1 N N N N N N -26.651 -15.238 -25.463 -3.225 -1.136 0.292  C18 A1JK5 12 
A1JK5 C19 C13 C 0 1 Y N N N N N -27.846 -15.528 -24.616 -4.522 -0.374 0.201  C19 A1JK5 13 
A1JK5 C20 C14 C 0 1 Y N N N N N -27.936 -15.804 -23.284 -5.550 -0.623 -0.643 C20 A1JK5 14 
A1JK5 C22 C15 C 0 1 N N N N N N -29.901 -16.251 -21.769 -7.793 0.431  -1.038 C22 A1JK5 15 
A1JK5 C23 C16 C 0 1 N N N N N N -31.023 -17.271 -21.880 -8.909 0.402  0.008  C23 A1JK5 16 
A1JK5 N21 N1  N 0 1 Y N N N N N -29.247 -15.975 -23.036 -6.495 0.306  -0.371 N21 A1JK5 17 
A1JK5 N24 N2  N 0 1 Y N N N N N -29.958 -15.815 -24.172 -6.057 1.062  0.575  N24 A1JK5 18 
A1JK5 N25 N3  N 0 1 Y N N N N N -29.108 -15.544 -25.125 -4.885 0.679  0.942  N25 A1JK5 19 
A1JK5 H1  H1  H 0 1 N N N N N N -16.038 -9.639  -25.736 10.332 1.296  -1.196 H1  A1JK5 20 
A1JK5 H2  H2  H 0 1 N N N N N N -17.803 -9.953  -25.848 10.362 1.557  0.565  H2  A1JK5 21 
A1JK5 H3  H3  H 0 1 N N N N N N -16.881 -10.508 -24.410 11.336 0.255  -0.158 H3  A1JK5 22 
A1JK5 H4  H4  H 0 1 N N N N N N -15.593 -12.056 -25.833 9.261  -0.913 -0.850 H4  A1JK5 23 
A1JK5 H5  H5  H 0 1 N N N N N N -16.515 -11.500 -27.271 9.291  -0.652 0.910  H5  A1JK5 24 
A1JK5 H6  H6  H 0 1 N N N N N N -18.570 -12.378 -26.360 7.872  1.363  0.635  H6  A1JK5 25 
A1JK5 H7  H7  H 0 1 N N N N N N -17.752 -12.799 -24.817 7.842  1.102  -1.125 H7  A1JK5 26 
A1JK5 H8  H8  H 0 1 N N N N N N -16.324 -14.412 -26.073 6.771  -1.108 -0.779 H8  A1JK5 27 
A1JK5 H9  H9  H 0 1 N N N N N N -17.278 -14.048 -27.551 6.801  -0.847 0.981  H9  A1JK5 28 
A1JK5 H10 H10 H 0 1 N N N N N N -18.402 -15.166 -24.952 5.382  1.168  0.706  H10 A1JK5 29 
A1JK5 H11 H11 H 0 1 N N N N N N -17.987 -16.132 -26.409 5.352  0.907  -1.054 H11 A1JK5 30 
A1JK5 H12 H12 H 0 1 N N N N N N -19.906 -13.809 -26.586 4.281  -1.303 -0.709 H12 A1JK5 31 
A1JK5 H13 H13 H 0 1 N N N N N N -19.733 -15.238 -27.660 4.311  -1.042 1.052  H13 A1JK5 32 
A1JK5 H14 H14 H 0 1 N N N N N N -20.594 -16.651 -25.757 2.892  0.973  0.777  H14 A1JK5 33 
A1JK5 H15 H15 H 0 1 N N N N N N -20.956 -15.125 -24.882 2.862  0.712  -0.984 H15 A1JK5 34 
A1JK5 H16 H16 H 0 1 N N N N N N -22.345 -14.439 -26.876 1.791  -1.497 -0.638 H16 A1JK5 35 
A1JK5 H17 H17 H 0 1 N N N N N N -22.126 -16.107 -27.505 1.821  -1.236 1.122  H17 A1JK5 36 
A1JK5 H18 H18 H 0 1 N N N N N N -23.641 -15.180 -25.052 0.402  0.779  0.848  H18 A1JK5 37 
A1JK5 H19 H19 H 0 1 N N N N N N -23.146 -16.891 -25.287 0.373  0.517  -0.913 H19 A1JK5 38 
A1JK5 H20 H20 H 0 1 N N N N N N -24.414 -17.037 -27.334 -0.698 -1.692 -0.567 H20 A1JK5 39 
A1JK5 H21 H21 H 0 1 N N N N N N -24.795 -15.282 -27.272 -0.669 -1.431 1.193  H21 A1JK5 40 
A1JK5 H22 H22 H 0 1 N N N N N N -26.575 -17.075 -26.568 -2.088 0.584  0.918  H22 A1JK5 41 
A1JK5 H23 H23 H 0 1 N N N N N N -25.660 -17.089 -25.022 -2.117 0.323  -0.842 H23 A1JK5 42 
A1JK5 H24 H24 H 0 1 N N N N N N -25.956 -14.612 -24.884 -3.188 -1.887 -0.497 H24 A1JK5 43 
A1JK5 H25 H25 H 0 1 N N N N N N -26.982 -14.689 -26.357 -3.159 -1.626 1.264  H25 A1JK5 44 
A1JK5 H26 H26 H 0 1 N N N N N N -27.124 -15.871 -22.575 -5.605 -1.406 -1.384 H26 A1JK5 45 
A1JK5 H27 H27 H 0 1 N N N N N N -29.149 -16.635 -21.064 -7.925 -0.397 -1.734 H27 A1JK5 46 
A1JK5 H28 H28 H 0 1 N N N N N N -30.321 -15.311 -21.381 -7.832 1.374  -1.584 H28 A1JK5 47 
A1JK5 H29 H29 H 0 1 N N N N N N -31.472 -17.432 -20.889 -8.870 -0.540 0.554  H29 A1JK5 48 
A1JK5 H30 H30 H 0 1 N N N N N N -31.790 -16.898 -22.574 -8.777 1.231  0.704  H30 A1JK5 49 
A1JK5 H31 H31 H 0 1 N N N N N N -30.618 -18.222 -22.258 -9.875 0.495  -0.488 H31 A1JK5 50 
# 
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 
A1JK5 C16 C17 SING N N 1  
A1JK5 C16 C15 SING N N 2  
A1JK5 C12 C11 SING N N 3  
A1JK5 C12 C13 SING N N 4  
A1JK5 C14 C13 SING N N 5  
A1JK5 C14 C15 SING N N 6  
A1JK5 C10 C11 SING N N 7  
A1JK5 C10 C9  SING N N 8  
A1JK5 C8  C9  SING N N 9  
A1JK5 C8  C7  SING N N 10 
A1JK5 C17 C18 SING N N 11 
A1JK5 C18 C19 SING N N 12 
A1JK5 N25 C19 SING Y N 13 
A1JK5 N25 N24 DOUB Y N 14 
A1JK5 C19 C20 DOUB Y N 15 
A1JK5 N24 N21 SING Y N 16 
A1JK5 C20 N21 SING Y N 17 
A1JK5 N21 C22 SING N N 18 
A1JK5 C23 C22 SING N N 19 
A1JK5 C7  H1  SING N N 20 
A1JK5 C7  H2  SING N N 21 
A1JK5 C7  H3  SING N N 22 
A1JK5 C8  H4  SING N N 23 
A1JK5 C8  H5  SING N N 24 
A1JK5 C9  H6  SING N N 25 
A1JK5 C9  H7  SING N N 26 
A1JK5 C10 H8  SING N N 27 
A1JK5 C10 H9  SING N N 28 
A1JK5 C11 H10 SING N N 29 
A1JK5 C11 H11 SING N N 30 
A1JK5 C12 H12 SING N N 31 
A1JK5 C12 H13 SING N N 32 
A1JK5 C13 H14 SING N N 33 
A1JK5 C13 H15 SING N N 34 
A1JK5 C14 H16 SING N N 35 
A1JK5 C14 H17 SING N N 36 
A1JK5 C15 H18 SING N N 37 
A1JK5 C15 H19 SING N N 38 
A1JK5 C16 H20 SING N N 39 
A1JK5 C16 H21 SING N N 40 
A1JK5 C17 H22 SING N N 41 
A1JK5 C17 H23 SING N N 42 
A1JK5 C18 H24 SING N N 43 
A1JK5 C18 H25 SING N N 44 
A1JK5 C20 H26 SING N N 45 
A1JK5 C22 H27 SING N N 46 
A1JK5 C22 H28 SING N N 47 
A1JK5 C23 H29 SING N N 48 
A1JK5 C23 H30 SING N N 49 
A1JK5 C23 H31 SING N N 50 
# 
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 
A1JK5 InChI            InChI                1.06  "InChI=1S/C16H31N3/c1-3-5-6-7-8-9-10-11-12-13-14-16-15-19(4-2)18-17-16/h15H,3-14H2,1-2H3" 
A1JK5 InChIKey         InChI                1.06  MQZBROJSZMBQFO-UHFFFAOYSA-N                                                               
A1JK5 SMILES_CANONICAL CACTVS               3.385 "CCCCCCCCCCCCc1cn(CC)nn1"                                                                 
A1JK5 SMILES           CACTVS               3.385 "CCCCCCCCCCCCc1cn(CC)nn1"                                                                 
A1JK5 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCCCCCCCCCCCc1cn(nn1)CC"                                                                 
A1JK5 SMILES           "OpenEye OEToolkits" 2.0.7 "CCCCCCCCCCCCc1cn(nn1)CC"                                                                 
# 
_pdbx_chem_comp_identifier.comp_id           A1JK5 
_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        4-dodecyl-1-ethyl-1,2,3-triazole 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1JK5 "Create component" 2025-07-21 PDBE 
A1JK5 "Initial release"  2025-11-12 RCSB 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1JK5 
_pdbx_chem_comp_pcm.modified_residue_id                ALA 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           "Covalent chemical modification" 
_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               C23 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   CB 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
