data_A1JK3
# 
_chem_comp.id                                    A1JK3 
_chem_comp.name                                  4-dodecyl-1-propyl-1,2,3-triazole 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H33 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                        279.464 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1JK3 
_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        9S25 
_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 
A1JK3 C7  C1  C 0 1 N N N N N N -30.680 18.169 -9.720  9.757   -0.469 -0.518 C7  A1JK3 1  
A1JK3 C8  C2  C 0 1 N N N N N N -29.196 17.921 -9.496  8.392   -0.302 0.152  C8  A1JK3 2  
A1JK3 C13 C3  C 0 1 Y N N N N N -25.349 17.427 -7.722  3.996   0.443  0.238  C13 A1JK3 3  
A1JK3 C14 C4  C 0 1 N N N N N N -23.910 17.816 -7.840  2.693   1.200  0.263  C14 A1JK3 4  
A1JK3 C15 C5  C 0 1 N N N N N N -23.659 19.284 -7.524  1.528   0.214  0.162  C15 A1JK3 5  
A1JK3 C16 C6  C 0 1 N N N N N N -22.178 19.621 -7.473  0.205   0.984  0.187  C16 A1JK3 6  
A1JK3 C17 C7  C 0 1 N N N N N N -21.398 18.763 -6.488  -0.960  -0.002 0.085  C17 A1JK3 7  
A1JK3 C18 C8  C 0 1 N N N N N N -19.934 19.153 -6.355  -2.283  0.767  0.110  C18 A1JK3 8  
A1JK3 C19 C9  C 0 1 N N N N N N -19.045 18.057 -5.788  -3.448  -0.219 0.008  C19 A1JK3 9  
A1JK3 C20 C10 C 0 1 N N N N N N -17.573 18.436 -5.711  -4.771  0.550  0.033  C20 A1JK3 10 
A1JK3 C21 C11 C 0 1 N N N N N N -16.617 17.254 -5.601  -5.936  -0.436 -0.068 C21 A1JK3 11 
A1JK3 C22 C12 C 0 1 N N N N N N -16.797 16.396 -4.357  -7.258  0.333  -0.043 C22 A1JK3 12 
A1JK3 C23 C13 C 0 1 N N N N N N -15.864 15.193 -4.261  -8.424  -0.653 -0.145 C23 A1JK3 13 
A1JK3 C24 C14 C 0 1 N N N N N N -16.096 14.111 -5.309  -9.746  0.116  -0.120 C24 A1JK3 14 
A1JK3 C25 C15 C 0 1 N N N N N N -15.069 14.116 -6.426  -10.912 -0.870 -0.222 C25 A1JK3 15 
A1JK3 C26 C16 C 0 1 Y N N N N N -26.463 17.997 -8.261  5.032   0.641  -0.609 C26 A1JK3 16 
A1JK3 C9  C17 C 0 1 N N N N N N -28.915 17.411 -8.092  7.289   -0.417 -0.902 C9  A1JK3 17 
A1JK3 N10 N1  N 0 1 Y N N N N N -27.488 17.245 -7.828  5.982   -0.257 -0.261 N10 A1JK3 18 
A1JK3 N11 N2  N 0 1 Y N N N N N -27.046 16.243 -7.048  5.539   -0.947 0.732  N11 A1JK3 19 
A1JK3 N12 N3  N 0 1 Y N N N N N -25.742 16.355 -6.985  4.357   -0.554 1.054  N12 A1JK3 20 
A1JK3 H1  H1  H 0 1 N N N N N N -30.840 18.536 -10.744 10.543  -0.387 0.233  H1  A1JK3 21 
A1JK3 H2  H2  H 0 1 N N N N N N -31.234 17.230 -9.576  9.811   -1.448 -0.994 H2  A1JK3 22 
A1JK3 H3  H3  H 0 1 N N N N N N -31.039 18.920 -9.001  9.890   0.309  -1.270 H3  A1JK3 23 
A1JK3 H4  H4  H 0 1 N N N N N N -28.846 17.173 -10.223 8.259   -1.079 0.904  H4  A1JK3 24 
A1JK3 H5  H5  H 0 1 N N N N N N -28.650 18.864 -9.648  8.338   0.677  0.628  H5  A1JK3 25 
A1JK3 H6  H6  H 0 1 N N N N N N -23.323 17.202 -7.141  2.616   1.759  1.196  H6  A1JK3 26 
A1JK3 H7  H7  H 0 1 N N N N N N -23.577 17.618 -8.870  2.659   1.892  -0.579 H7  A1JK3 27 
A1JK3 H8  H8  H 0 1 N N N N N N -24.135 19.899 -8.302  1.605   -0.345 -0.771 H8  A1JK3 28 
A1JK3 H9  H9  H 0 1 N N N N N N -24.108 19.517 -6.547  1.562   -0.477 1.003  H9  A1JK3 29 
A1JK3 H10 H10 H 0 1 N N N N N N -21.752 19.475 -8.477  0.128   1.543  1.119  H10 A1JK3 30 
A1JK3 H11 H11 H 0 1 N N N N N N -22.070 20.675 -7.179  0.171   1.675  -0.655 H11 A1JK3 31 
A1JK3 H12 H12 H 0 1 N N N N N N -21.872 18.853 -5.499  -0.883  -0.562 -0.848 H12 A1JK3 32 
A1JK3 H13 H13 H 0 1 N N N N N N -21.448 17.717 -6.824  -0.926  -0.694 0.927  H13 A1JK3 33 
A1JK3 H14 H14 H 0 1 N N N N N N -19.557 19.421 -7.353  -2.360  1.326  1.043  H14 A1JK3 34 
A1JK3 H15 H15 H 0 1 N N N N N N -19.869 20.028 -5.691  -2.317  1.458  -0.732 H15 A1JK3 35 
A1JK3 H16 H16 H 0 1 N N N N N N -19.395 17.818 -4.773  -3.371  -0.778 -0.924 H16 A1JK3 36 
A1JK3 H17 H17 H 0 1 N N N N N N -19.141 17.167 -6.428  -3.414  -0.911 0.850  H17 A1JK3 37 
A1JK3 H18 H18 H 0 1 N N N N N N -17.316 19.001 -6.619  -4.848  1.109  0.966  H18 A1JK3 38 
A1JK3 H19 H19 H 0 1 N N N N N N -17.430 19.076 -4.828  -4.805  1.241  -0.809 H19 A1JK3 39 
A1JK3 H20 H20 H 0 1 N N N N N N -16.764 16.613 -6.482  -5.859  -0.995 -1.001 H20 A1JK3 40 
A1JK3 H21 H21 H 0 1 N N N N N N -15.589 17.645 -5.600  -5.902  -1.128 0.774  H21 A1JK3 41 
A1JK3 H22 H22 H 0 1 N N N N N N -16.625 17.032 -3.476  -7.336  0.892  0.889  H22 A1JK3 42 
A1JK3 H23 H23 H 0 1 N N N N N N -17.833 16.026 -4.345  -7.293  1.024  -0.885 H23 A1JK3 43 
A1JK3 H24 H24 H 0 1 N N N N N N -15.994 14.739 -3.268  -8.347  -1.212 -1.078 H24 A1JK3 44 
A1JK3 H25 H25 H 0 1 N N N N N N -14.830 15.554 -4.367  -8.390  -1.344 0.697  H25 A1JK3 45 
A1JK3 H26 H26 H 0 1 N N N N N N -17.092 14.263 -5.751  -9.824  0.675  0.813  H26 A1JK3 46 
A1JK3 H27 H27 H 0 1 N N N N N N -16.062 13.131 -4.810  -9.781  0.808  -0.962 H27 A1JK3 47 
A1JK3 H28 H28 H 0 1 N N N N N N -15.300 13.312 -7.141  -10.877 -1.561 0.620  H28 A1JK3 48 
A1JK3 H29 H29 H 0 1 N N N N N N -15.096 15.086 -6.944  -11.854 -0.322 -0.204 H29 A1JK3 49 
A1JK3 H30 H30 H 0 1 N N N N N N -14.067 13.954 -6.003  -10.834 -1.429 -1.154 H30 A1JK3 50 
A1JK3 H31 H31 H 0 1 N N N N N N -26.511 18.867 -8.899  5.089   1.369  -1.405 H31 A1JK3 51 
A1JK3 H32 H32 H 0 1 N N N N N N -29.326 18.130 -7.368  7.422   0.360  -1.654 H32 A1JK3 52 
A1JK3 H33 H33 H 0 1 N N N N N N -29.412 16.438 -7.965  7.343   -1.396 -1.378 H33 A1JK3 53 
# 
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 
A1JK3 C7  C8  SING N N 1  
A1JK3 C8  C9  SING N N 2  
A1JK3 C26 N10 SING Y N 3  
A1JK3 C26 C13 DOUB Y N 4  
A1JK3 C9  N10 SING N N 5  
A1JK3 C14 C13 SING N N 6  
A1JK3 C14 C15 SING N N 7  
A1JK3 N10 N11 SING Y N 8  
A1JK3 C13 N12 SING Y N 9  
A1JK3 C15 C16 SING N N 10 
A1JK3 C16 C17 SING N N 11 
A1JK3 N11 N12 DOUB Y N 12 
A1JK3 C17 C18 SING N N 13 
A1JK3 C25 C24 SING N N 14 
A1JK3 C18 C19 SING N N 15 
A1JK3 C19 C20 SING N N 16 
A1JK3 C20 C21 SING N N 17 
A1JK3 C21 C22 SING N N 18 
A1JK3 C24 C23 SING N N 19 
A1JK3 C22 C23 SING N N 20 
A1JK3 C7  H1  SING N N 21 
A1JK3 C7  H2  SING N N 22 
A1JK3 C7  H3  SING N N 23 
A1JK3 C8  H4  SING N N 24 
A1JK3 C8  H5  SING N N 25 
A1JK3 C14 H6  SING N N 26 
A1JK3 C14 H7  SING N N 27 
A1JK3 C15 H8  SING N N 28 
A1JK3 C15 H9  SING N N 29 
A1JK3 C16 H10 SING N N 30 
A1JK3 C16 H11 SING N N 31 
A1JK3 C17 H12 SING N N 32 
A1JK3 C17 H13 SING N N 33 
A1JK3 C18 H14 SING N N 34 
A1JK3 C18 H15 SING N N 35 
A1JK3 C19 H16 SING N N 36 
A1JK3 C19 H17 SING N N 37 
A1JK3 C20 H18 SING N N 38 
A1JK3 C20 H19 SING N N 39 
A1JK3 C21 H20 SING N N 40 
A1JK3 C21 H21 SING N N 41 
A1JK3 C22 H22 SING N N 42 
A1JK3 C22 H23 SING N N 43 
A1JK3 C23 H24 SING N N 44 
A1JK3 C23 H25 SING N N 45 
A1JK3 C24 H26 SING N N 46 
A1JK3 C24 H27 SING N N 47 
A1JK3 C25 H28 SING N N 48 
A1JK3 C25 H29 SING N N 49 
A1JK3 C25 H30 SING N N 50 
A1JK3 C26 H31 SING N N 51 
A1JK3 C9  H32 SING N N 52 
A1JK3 C9  H33 SING N N 53 
# 
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 
A1JK3 InChI            InChI                1.06  "InChI=1S/C17H33N3/c1-3-5-6-7-8-9-10-11-12-13-14-17-16-20(15-4-2)19-18-17/h16H,3-15H2,1-2H3" 
A1JK3 InChIKey         InChI                1.06  QHYYMWDEHNCHNN-UHFFFAOYSA-N                                                                  
A1JK3 SMILES_CANONICAL CACTVS               3.385 "CCCCCCCCCCCCc1cn(CCC)nn1"                                                                   
A1JK3 SMILES           CACTVS               3.385 "CCCCCCCCCCCCc1cn(CCC)nn1"                                                                   
A1JK3 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCCCCCCCCCCCc1cn(nn1)CCC"                                                                   
A1JK3 SMILES           "OpenEye OEToolkits" 2.0.7 "CCCCCCCCCCCCc1cn(nn1)CCC"                                                                   
# 
_pdbx_chem_comp_identifier.comp_id           A1JK3 
_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-propyl-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 
A1JK3 "Create component" 2025-07-21 PDBE 
A1JK3 "Initial release"  2025-11-12 RCSB 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1JK3 
_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               C7 
_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      ? 
# 
