data_JP6
# 
_chem_comp.id                                    JP6 
_chem_comp.name                                  "2-[(4-chlorophenyl)methylamino]-5-propyl-6~{H}-[1,2,4]triazolo[1,5-a]pyrimidin-7-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H16 Cl N5 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-05-06 
_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                        317.773 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     JP6 
_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        7ZPE 
_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_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_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 
JP6 C1   C1  C  0 1 N N N N N N 176.194 134.842 6.018  7.005  3.220  0.005  C1   JP6 1  
JP6 C2   C2  C  0 1 N N N N N N 174.933 134.201 5.486  5.723  2.384  0.002  C2   JP6 2  
JP6 C3   C3  C  0 1 N N N N N N 175.147 133.716 4.065  6.083  0.897  0.005  C3   JP6 3  
JP6 C10  C4  C  0 1 Y N N N N N 172.518 135.232 -0.935 0.393  -0.634 -0.008 C10  JP6 4  
JP6 C12  C5  C  0 1 N N N N N N 171.060 135.948 -2.750 -1.635 0.785  -0.003 C12  JP6 5  
JP6 C13  C6  C  0 1 Y N N N N N 171.053 137.422 -3.014 -3.132 0.618  -0.001 C13  JP6 6  
JP6 C14  C7  C  0 1 Y N N N N N 169.828 138.078 -3.156 -3.817 0.540  1.197  C14  JP6 7  
JP6 C15  C8  C  0 1 Y N N N N N 169.782 139.449 -3.399 -5.191 0.386  1.199  C15  JP6 8  
JP6 C16  C9  C  0 1 Y N N N N N 170.972 140.170 -3.507 -5.880 0.310  0.002  C16  JP6 9  
JP6 C19  C10 C  0 1 Y N N N N N 172.238 138.155 -3.132 -3.821 0.548  -1.198 C19  JP6 10 
JP6 C21  C11 C  0 1 Y N N N N N 173.636 134.659 0.763  2.491  -0.048 -0.004 C21  JP6 11 
JP6 C4   C12 C  0 1 N N N N N N 174.109 134.183 3.090  4.821  0.075  0.002  C4   JP6 12 
JP6 C5   C13 C  0 1 N N N N N N 172.847 134.519 3.456  4.882  -1.439 0.004  C5   JP6 13 
JP6 C6   C14 C  0 1 N N N N N N 171.863 134.973 2.427  3.550  -2.165 0.001  C6   JP6 14 
JP6 O7   O1  O  0 1 N N N N N N 170.706 135.298 2.643  3.492  -3.372 0.003  O7   JP6 15 
JP6 N8   N1  N  0 1 Y N N N N N 172.352 134.999 1.129  2.433  -1.409 -0.002 N8   JP6 16 
JP6 N9   N2  N  0 1 Y N N N N N 171.624 135.361 0.058  1.073  -1.756 -0.005 N9   JP6 17 
JP6 N11  N3  N  0 1 N N N N N N 172.345 135.473 -2.261 -0.996 -0.533 -0.006 N11  JP6 18 
JP6 CL17 CL1 CL 0 0 N N N N N N 170.908 141.871 -3.806 -7.605 0.117  0.004  CL17 JP6 19 
JP6 C18  C15 C  0 1 Y N N N N N 172.205 139.527 -3.376 -5.194 0.389  -1.197 C18  JP6 20 
JP6 N20  N4  N  0 1 Y N N N N N 173.759 134.801 -0.538 1.242  0.396  -0.007 N20  JP6 21 
JP6 N22  N5  N  0 1 N N N N N N 174.490 134.259 1.745  3.662  0.643  -0.002 N22  JP6 22 
JP6 H1   H1  H  0 1 N N N N N N 176.023 135.188 7.048  7.587  2.989  0.897  H1   JP6 23 
JP6 H2   H2  H  0 1 N N N N N N 177.011 134.106 6.009  7.593  2.986  -0.883 H2   JP6 24 
JP6 H3   H3  H  0 1 N N N N N N 176.466 135.699 5.384  6.749  4.279  0.002  H3   JP6 25 
JP6 H4   H4  H  0 1 N N N N N N 174.118 134.939 5.498  5.135  2.618  0.889  H4   JP6 26 
JP6 H5   H5  H  0 1 N N N N N N 174.663 133.347 6.124  5.141  2.615  -0.891 H5   JP6 27 
JP6 H6   H6  H  0 1 N N N N N N 175.142 132.616 4.072  6.671  0.664  -0.883 H6   JP6 28 
JP6 H7   H7  H  0 1 N N N N N N 176.128 134.076 3.722  6.665  0.666  0.897  H7   JP6 29 
JP6 H8   H8  H  0 1 N N N N N N 170.291 135.721 -1.997 -1.332 1.337  -0.893 H8   JP6 30 
JP6 H9   H9  H  0 1 N N N N N N 170.823 135.421 -3.686 -1.329 1.335  0.887  H9   JP6 31 
JP6 H10  H10 H  0 1 N N N N N N 168.908 137.517 -3.077 -3.279 0.599  2.131  H10  JP6 32 
JP6 H11  H11 H  0 1 N N N N N N 168.831 139.951 -3.503 -5.726 0.324  2.135  H11  JP6 33 
JP6 H12  H12 H  0 1 N N N N N N 173.189 137.653 -3.033 -3.286 0.614  -2.134 H12  JP6 34 
JP6 H13  H13 H  0 1 N N N N N N 172.936 135.333 4.190  5.443  -1.757 -0.875 H13  JP6 35 
JP6 H14  H14 H  0 1 N N N N N N 172.412 133.633 3.942  5.435  -1.755 0.889  H14  JP6 36 
JP6 H15  H15 H  0 1 N N N N N N 172.537 134.615 -2.738 -1.540 -1.336 -0.006 H15  JP6 37 
JP6 H16  H16 H  0 1 N N N N N N 173.124 140.087 -3.463 -5.732 0.330  -2.132 H16  JP6 38 
# 
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 
JP6 CL17 C16 SING N N 1  
JP6 C16  C15 DOUB Y N 2  
JP6 C16  C18 SING Y N 3  
JP6 C15  C14 SING Y N 4  
JP6 C18  C19 DOUB Y N 5  
JP6 C14  C13 DOUB Y N 6  
JP6 C19  C13 SING Y N 7  
JP6 C13  C12 SING N N 8  
JP6 C12  N11 SING N N 9  
JP6 N11  C10 SING N N 10 
JP6 C10  N20 SING Y N 11 
JP6 C10  N9  DOUB Y N 12 
JP6 N20  C21 DOUB Y N 13 
JP6 N9   N8  SING Y N 14 
JP6 C21  N8  SING Y N 15 
JP6 C21  N22 SING N N 16 
JP6 N8   C6  SING N N 17 
JP6 N22  C4  DOUB N N 18 
JP6 C6   O7  DOUB N N 19 
JP6 C6   C5  SING N N 20 
JP6 C4   C5  SING N N 21 
JP6 C4   C3  SING N N 22 
JP6 C3   C2  SING N N 23 
JP6 C2   C1  SING N N 24 
JP6 C1   H1  SING N N 25 
JP6 C1   H2  SING N N 26 
JP6 C1   H3  SING N N 27 
JP6 C2   H4  SING N N 28 
JP6 C2   H5  SING N N 29 
JP6 C3   H6  SING N N 30 
JP6 C3   H7  SING N N 31 
JP6 C12  H8  SING N N 32 
JP6 C12  H9  SING N N 33 
JP6 C14  H10 SING N N 34 
JP6 C15  H11 SING N N 35 
JP6 C19  H12 SING N N 36 
JP6 C5   H13 SING N N 37 
JP6 C5   H14 SING N N 38 
JP6 N11  H15 SING N N 39 
JP6 C18  H16 SING N N 40 
# 
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 
JP6 InChI            InChI                1.06  "InChI=1S/C15H16ClN5O/c1-2-3-12-8-13(22)21-15(18-12)19-14(20-21)17-9-10-4-6-11(16)7-5-10/h4-7H,2-3,8-9H2,1H3,(H,17,20)" 
JP6 InChIKey         InChI                1.06  ANNQZQCITGVRKA-UHFFFAOYSA-N                                                                                             
JP6 SMILES_CANONICAL CACTVS               3.385 "CCCC1=Nc2nc(NCc3ccc(Cl)cc3)nn2C(=O)C1"                                                                                 
JP6 SMILES           CACTVS               3.385 "CCCC1=Nc2nc(NCc3ccc(Cl)cc3)nn2C(=O)C1"                                                                                 
JP6 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCCC1=Nc2nc(nn2C(=O)C1)NCc3ccc(cc3)Cl"                                                                                 
JP6 SMILES           "OpenEye OEToolkits" 2.0.7 "CCCC1=Nc2nc(nn2C(=O)C1)NCc3ccc(cc3)Cl"                                                                                 
# 
_pdbx_chem_comp_identifier.comp_id           JP6 
_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-[(4-chlorophenyl)methylamino]-5-propyl-6~{H}-[1,2,4]triazolo[1,5-a]pyrimidin-7-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 
JP6 "Create component"  2022-05-06 PDBE 
JP6 "Modify descriptor" 2022-08-22 RCSB 
JP6 "Initial release"   2025-11-12 RCSB 
# 
