data_A1JE5
# 
_chem_comp.id                                    A1JE5 
_chem_comp.name                                  "(2~{S})-2-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)-1,2,3,6-tetrahydropyridine-4,5-diamine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H14 N6 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-06-03 
_chem_comp.pdbx_modified_date                    2025-12-26 
_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                        258.279 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1JE5 
_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        9RDX 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_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 
A1JE5 C01 C1  C 0 1 N N N N N N -7.323  5.685 -19.640 3.739  0.915  -1.305 C01 A1JE5 1  
A1JE5 C02 C2  C 0 1 N N S N N N -9.632  4.894 -19.961 1.700  -0.001 -0.397 C02 A1JE5 2  
A1JE5 C03 C3  C 0 1 N N N N N N -9.248  3.418 -19.675 2.399  -0.648 0.801  C03 A1JE5 3  
A1JE5 C04 C4  C 0 1 N N N N N N -7.780  3.245 -19.830 3.878  -0.729 0.542  C04 A1JE5 4  
A1JE5 C05 C5  C 0 1 N N N N N N -6.911  4.271 -19.814 4.473  -0.028 -0.395 C05 A1JE5 5  
A1JE5 C07 C6  C 0 1 Y N N N N N -11.095 5.158 -19.702 0.274  0.328  -0.035 C07 A1JE5 6  
A1JE5 C08 C7  C 0 1 Y N N N N N -13.258 4.802 -19.665 -1.838 0.329  0.145  C08 A1JE5 7  
A1JE5 C09 C8  C 0 1 Y N N N N N -14.505 4.123 -19.946 -3.275 -0.019 0.005  C09 A1JE5 8  
A1JE5 C10 C9  C 0 1 Y N N N N N -15.729 4.893 -20.230 -4.261 0.735  0.645  C10 A1JE5 9  
A1JE5 C11 C10 C 0 1 Y N N N N N -16.854 4.240 -20.558 -5.585 0.377  0.488  C11 A1JE5 10 
A1JE5 C12 C11 C 0 1 Y N N N N N -15.797 2.106 -20.411 -5.023 -1.395 -0.879 C12 A1JE5 11 
A1JE5 C13 C12 C 0 1 Y N N N N N -14.601 2.657 -20.079 -3.677 -1.106 -0.775 C13 A1JE5 12 
A1JE5 N01 N1  N 0 1 N N N N N N -8.735  5.838 -19.236 2.419  1.235  -0.747 N01 A1JE5 13 
A1JE5 N02 N2  N 0 1 N N N N N N -5.581  3.750 -19.993 5.859  -0.167 -0.555 N02 A1JE5 14 
A1JE5 N03 N3  N 0 1 N N N N N N -7.149  2.031 -20.007 4.653  -1.587 1.334  N03 A1JE5 15 
A1JE5 N04 N4  N 0 1 Y N N N N N -12.066 4.268 -20.044 -0.796 -0.320 -0.422 N04 A1JE5 16 
A1JE5 N05 N5  N 0 1 Y N N N N N -13.143 6.052 -19.110 -1.344 1.321  0.839  N05 A1JE5 17 
A1JE5 N06 N6  N 0 1 Y N N N N N -16.918 2.873 -20.660 -5.923 -0.661 -0.253 N06 A1JE5 18 
A1JE5 O01 O1  O 0 1 Y N N N N N -11.632 6.336 -19.106 -0.135 1.332  0.747  O01 A1JE5 19 
A1JE5 H01 H1  H 0 1 N N N N N N -7.174  6.212 -20.594 4.316  1.833  -1.415 H01 A1JE5 20 
A1JE5 H02 H2  H 0 1 N N N N N N -6.687  6.141 -18.867 3.614  0.450  -2.283 H02 A1JE5 21 
A1JE5 H04 H3  H 0 1 N N N N N N -9.466  5.054 -21.037 1.713  -0.688 -1.244 H04 A1JE5 22 
A1JE5 H06 H4  H 0 1 N N N N N N -9.541  3.156 -18.648 2.219  -0.049 1.693  H06 A1JE5 23 
A1JE5 H05 H5  H 0 1 N N N N N N -9.771  2.760 -20.384 2.002  -1.652 0.953  H05 A1JE5 24 
A1JE5 H09 H6  H 0 1 N N N N N N -15.720 5.972 -20.175 -3.992 1.585  1.254  H09 A1JE5 25 
A1JE5 H10 H7  H 0 1 N N N N N N -17.748 4.815 -20.750 -6.355 0.954  0.979  H10 A1JE5 26 
A1JE5 H11 H8  H 0 1 N N N N N N -15.874 1.031 -20.483 -5.344 -2.233 -1.480 H11 A1JE5 27 
A1JE5 H12 H9  H 0 1 N N N N N N -13.735 2.033 -19.915 -2.946 -1.711 -1.291 H12 A1JE5 28 
A1JE5 H1  H10 H 0 1 N N N N N N -8.810  5.664 -18.254 2.503  1.843  0.054  H1  A1JE5 29 
A1JE5 H3  H12 H 0 1 N N N N N N -5.622  2.755 -20.083 6.335  0.406  -1.176 H3  A1JE5 30 
A1JE5 H07 H13 H 0 1 N N N N N N -5.177  4.143 -20.819 6.341  -0.836 -0.044 H07 A1JE5 31 
A1JE5 H4  H14 H 0 1 N N N N N N -6.163  2.176 -20.086 4.253  -2.041 2.092  H4  A1JE5 32 
A1JE5 H2  H15 H 0 1 N N N N N N -7.337  1.440 -19.223 5.590  -1.726 1.125  H2  A1JE5 33 
# 
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 
A1JE5 C01 N01 SING N N 1  
A1JE5 C01 C05 SING N N 2  
A1JE5 N01 C02 SING N N 3  
A1JE5 C02 C03 SING N N 4  
A1JE5 C02 C07 SING N N 5  
A1JE5 C03 C04 SING N N 6  
A1JE5 C04 C05 DOUB N N 7  
A1JE5 C04 N03 SING N N 8  
A1JE5 C05 N02 SING N N 9  
A1JE5 C07 N04 DOUB Y N 10 
A1JE5 C07 O01 SING Y N 11 
A1JE5 N04 C08 SING Y N 12 
A1JE5 C08 N05 DOUB Y N 13 
A1JE5 C08 C09 SING N N 14 
A1JE5 N05 O01 SING Y N 15 
A1JE5 C09 C10 DOUB Y N 16 
A1JE5 C09 C13 SING Y N 17 
A1JE5 C10 C11 SING Y N 18 
A1JE5 C11 N06 DOUB Y N 19 
A1JE5 N06 C12 SING Y N 20 
A1JE5 C12 C13 DOUB Y N 21 
A1JE5 C01 H01 SING N N 22 
A1JE5 C01 H02 SING N N 23 
A1JE5 C02 H04 SING N N 24 
A1JE5 C03 H06 SING N N 25 
A1JE5 C03 H05 SING N N 26 
A1JE5 C10 H09 SING N N 27 
A1JE5 C11 H10 SING N N 28 
A1JE5 C12 H11 SING N N 29 
A1JE5 C13 H12 SING N N 30 
A1JE5 N01 H1  SING N N 31 
A1JE5 N02 H3  SING N N 32 
A1JE5 N02 H07 SING N N 33 
A1JE5 N03 H4  SING N N 34 
A1JE5 N03 H2  SING N N 35 
# 
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 
A1JE5 InChI            InChI                1.06  "InChI=1S/C12H14N6O/c13-8-5-10(16-6-9(8)14)12-17-11(18-19-12)7-1-3-15-4-2-7/h1-4,10,16H,5-6,13-14H2/t10-/m0/s1" 
A1JE5 InChIKey         InChI                1.06  KXAQCSRJNBGLKH-JTQLQIEISA-N                                                                                     
A1JE5 SMILES_CANONICAL CACTVS               3.385 "NC1=C(N)C[C@H](NC1)c2onc(n2)c3ccncc3"                                                                          
A1JE5 SMILES           CACTVS               3.385 "NC1=C(N)C[CH](NC1)c2onc(n2)c3ccncc3"                                                                           
A1JE5 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cnccc1c2nc(on2)[C@@H]3CC(=C(CN3)N)N"                                                                         
A1JE5 SMILES           "OpenEye OEToolkits" 2.0.7 "c1cnccc1c2nc(on2)C3CC(=C(CN3)N)N"                                                                              
# 
_pdbx_chem_comp_identifier.comp_id           A1JE5 
_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~{S})-2-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)-1,2,3,6-tetrahydropyridine-4,5-diamine" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1JE5 "Create component" 2025-06-03 PDBE 
A1JE5 "Initial release"  2025-12-31 RCSB 
# 
