data_A1JFJ
# 
_chem_comp.id                                    A1JFJ 
_chem_comp.name                                  "2-[(2~{E})-2-[1-(4-aminophenyl)ethylidene]hydrazinyl]-6-methyl-1~{H}-pyrimidin-4-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H15 N5 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-06-04 
_chem_comp.pdbx_modified_date                    2025-09-19 
_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                        257.291 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1JFJ 
_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        9RFE 
_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 
A1JFJ C4  C1  C 0 1 N N N N N N 9.116  -6.372 12.615 -3.292 -1.652 -0.003 C4  A1JFJ 1  
A1JFJ C5  C2  C 0 1 N N N N N N 10.285 -6.741 11.861 -4.561 -1.017 0.002  C5  A1JFJ 2  
A1JFJ C6  C3  C 0 1 N N N N N N 11.251 -5.841 11.621 -4.616 0.332  0.002  C6  A1JFJ 3  
A1JFJ C11 C4  C 0 1 Y N N N N N 14.251 1.623  12.868 5.009  -0.747 -0.000 C11 A1JFJ 4  
A1JFJ C7  C5  C 0 1 N N N N N N 12.499 -6.092 10.829 -5.947 1.039  0.008  C7  A1JFJ 5  
A1JFJ C8  C6  C 0 1 Y N N N N N 11.938 0.037  13.081 2.548  0.527  -0.000 C8  A1JFJ 6  
A1JFJ C9  C7  C 0 1 Y N N N N N 13.157 -0.402 13.593 2.614  -0.869 -0.000 C9  A1JFJ 7  
A1JFJ C10 C8  C 0 1 Y N N N N N 14.295 0.372  13.494 3.839  -1.498 -0.000 C10 A1JFJ 8  
A1JFJ C12 C9  C 0 1 Y N N N N N 13.028 2.069  12.357 4.947  0.642  -0.000 C12 A1JFJ 9  
A1JFJ C13 C10 C 0 1 Y N N N N N 11.896 1.287  12.468 3.726  1.279  -0.000 C13 A1JFJ 10 
A1JFJ N1  N1  N 0 1 N N N N N N 10.905 -2.078 13.079 0.145  0.505  -0.001 N1  A1JFJ 11 
A1JFJ N2  N2  N 0 1 N N N N N N 9.912  -2.945 13.336 -1.099 1.150  -0.002 N2  A1JFJ 12 
A1JFJ C3  C11 C 0 1 N N N N N N 10.016 -4.227 12.863 -2.253 0.411  -0.002 C3  A1JFJ 13 
A1JFJ N3  N3  N 0 1 N N N N N N 9.019  -5.087 13.107 -2.179 -0.905 -0.002 N3  A1JFJ 14 
A1JFJ C1  C12 C 0 1 N N N N N N 9.379  -0.157 13.416 1.170  2.711  -0.001 C1  A1JFJ 15 
A1JFJ C2  C13 C 0 1 N N N N N N 10.713 -0.804 13.191 1.239  1.205  -0.001 C2  A1JFJ 16 
A1JFJ O1  O1  O 0 1 N N N N N N 8.207  -7.188 12.866 -3.214 -2.871 -0.002 O1  A1JFJ 17 
A1JFJ N4  N4  N 0 1 N N N N N N 11.096 -4.566 12.119 -3.454 1.048  -0.003 N4  A1JFJ 18 
A1JFJ N5  N5  N 0 1 N N N N N N 15.384 2.401  12.761 6.248  -1.388 0.005  N5  A1JFJ 19 
A1JFJ H1  H1  H 0 1 N N N N N N 10.385 -7.749 11.486 -5.467 -1.604 0.006  H1  A1JFJ 20 
A1JFJ H2  H2  H 0 1 N N N N N N 13.105 -5.175 10.799 -6.750 0.302  0.012  H2  A1JFJ 21 
A1JFJ H3  H3  H 0 1 N N N N N N 13.078 -6.898 11.303 -6.023 1.664  0.898  H3  A1JFJ 22 
A1JFJ H4  H4  H 0 1 N N N N N N 12.230 -6.387 9.804  -6.031 1.663  -0.882 H4  A1JFJ 23 
A1JFJ H5  H5  H 0 1 N N N N N N 13.212 -1.366 14.076 1.705  -1.453 -0.000 H5  A1JFJ 24 
A1JFJ H6  H6  H 0 1 N N N N N N 15.227 0.010  13.903 3.891  -2.577 -0.001 H6  A1JFJ 25 
A1JFJ H7  H7  H 0 1 N N N N N N 12.969 3.032  11.872 5.858  1.223  0.000  H7  A1JFJ 26 
A1JFJ H8  H8  H 0 1 N N N N N N 10.960 1.651  12.072 3.679  2.358  -0.001 H8  A1JFJ 27 
A1JFJ H9  H9  H 0 1 N N N N N N 9.111  -2.660 13.863 -1.143 2.119  -0.002 H9  A1JFJ 28 
A1JFJ H10 H10 H 0 1 N N N N N N 9.505  0.934  13.472 1.153  3.074  -1.029 H10 A1JFJ 29 
A1JFJ H11 H11 H 0 1 N N N N N N 8.706  -0.406 12.582 0.264  3.033  0.513  H11 A1JFJ 30 
A1JFJ H12 H12 H 0 1 N N N N N N 8.947  -0.525 14.358 2.042  3.114  0.513  H12 A1JFJ 31 
A1JFJ H13 H13 H 0 1 N N N N N N 11.795 -3.877 11.927 -3.486 2.018  -0.003 H13 A1JFJ 32 
A1JFJ H14 H14 H 0 1 N N N N N N 16.157 1.924  13.179 6.292  -2.357 0.010  H14 A1JFJ 33 
A1JFJ H15 H15 H 0 1 N N N N N N 15.581 2.572  11.796 7.065  -0.865 0.005  H15 A1JFJ 34 
# 
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 
A1JFJ C7  C6  SING N N 1  
A1JFJ C6  C5  DOUB N N 2  
A1JFJ C6  N4  SING N N 3  
A1JFJ C5  C4  SING N N 4  
A1JFJ N4  C3  SING N N 5  
A1JFJ C12 C13 DOUB Y N 6  
A1JFJ C12 C11 SING Y N 7  
A1JFJ C13 C8  SING Y N 8  
A1JFJ C4  O1  DOUB N N 9  
A1JFJ C4  N3  SING N N 10 
A1JFJ N5  C11 SING N N 11 
A1JFJ C3  N3  DOUB N N 12 
A1JFJ C3  N2  SING N N 13 
A1JFJ C11 C10 DOUB Y N 14 
A1JFJ N1  C2  DOUB N E 15 
A1JFJ N1  N2  SING N N 16 
A1JFJ C8  C2  SING N N 17 
A1JFJ C8  C9  DOUB Y N 18 
A1JFJ C2  C1  SING N N 19 
A1JFJ C10 C9  SING Y N 20 
A1JFJ C5  H1  SING N N 21 
A1JFJ C7  H2  SING N N 22 
A1JFJ C7  H3  SING N N 23 
A1JFJ C7  H4  SING N N 24 
A1JFJ C9  H5  SING N N 25 
A1JFJ C10 H6  SING N N 26 
A1JFJ C12 H7  SING N N 27 
A1JFJ C13 H8  SING N N 28 
A1JFJ N2  H9  SING N N 29 
A1JFJ C1  H10 SING N N 30 
A1JFJ C1  H11 SING N N 31 
A1JFJ C1  H12 SING N N 32 
A1JFJ N4  H13 SING N N 33 
A1JFJ N5  H14 SING N N 34 
A1JFJ N5  H15 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 
A1JFJ InChI            InChI                1.06  "InChI=1S/C13H15N5O/c1-8-7-12(19)16-13(15-8)18-17-9(2)10-3-5-11(14)6-4-10/h3-7H,14H2,1-2H3,(H2,15,16,18,19)/b17-9+" 
A1JFJ InChIKey         InChI                1.06  BIKKGLWZIUKTFP-RQZCQDPDSA-N                                                                                         
A1JFJ SMILES_CANONICAL CACTVS               3.385 "CC1=CC(=O)N=C(N\N=C(C)\c2ccc(N)cc2)N1"                                                                             
A1JFJ SMILES           CACTVS               3.385 "CC1=CC(=O)N=C(NN=C(C)c2ccc(N)cc2)N1"                                                                               
A1JFJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC1=CC(=O)N=C(N1)N/N=C(\C)/c2ccc(cc2)N"                                                                            
A1JFJ SMILES           "OpenEye OEToolkits" 2.0.7 "CC1=CC(=O)N=C(N1)NN=C(C)c2ccc(cc2)N"                                                                               
# 
_pdbx_chem_comp_identifier.comp_id           A1JFJ 
_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~{E})-2-[1-(4-aminophenyl)ethylidene]hydrazinyl]-6-methyl-1~{H}-pyrimidin-4-one" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1JFJ "Create component" 2025-06-04 PDBE 
A1JFJ "Initial release"  2025-09-24 RCSB 
# 
