data_A1JPS
# 
_chem_comp.id                                    A1JPS 
_chem_comp.name                                  "~{N}-[(~{S})-cyclohexyl-[3-[(4-oxidanylidene-3~{H}-phthalazin-1-yl)methyl]-1~{H}-1,2,4-triazol-5-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C22 H24 N8 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-09-23 
_chem_comp.pdbx_modified_date                    2025-12-12 
_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                        448.478 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1JPS 
_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        9SQX 
_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 
A1JPS C2  C1  C 0 1 Y N N N N N -24.032 5.250 -24.100 -1.622 -0.521 1.038  C2  A1JPS 1  
A1JPS O1  O1  O 0 1 Y N N N N N -16.737 7.265 -25.559 6.140  2.195  1.767  O1  A1JPS 2  
A1JPS O3  O2  O 0 1 N N N N N N -19.121 3.698 -24.847 3.855  0.676  -1.654 O3  A1JPS 3  
A1JPS C11 C2  C 0 1 Y N N N N N -27.166 3.313 -28.329 -7.520 0.619  -0.538 C11 A1JPS 4  
A1JPS C12 C3  C 0 1 Y N N N N N -25.936 3.231 -28.990 -8.109 -0.503 0.002  C12 A1JPS 5  
A1JPS C13 C4  C 0 1 Y N N N N N -24.773 3.778 -28.405 -7.345 -1.457 0.661  C13 A1JPS 6  
A1JPS C14 C5  C 0 1 Y N N N N N -24.841 4.496 -27.213 -5.983 -1.303 0.790  C14 A1JPS 7  
A1JPS C15 C6  C 0 1 Y N N N N N -26.072 4.602 -26.568 -5.364 -0.175 0.250  C15 A1JPS 8  
A1JPS C16 C7  C 0 1 N N N N N N -17.934 4.627 -27.664 6.609  2.116  -1.722 C16 A1JPS 9  
A1JPS C17 C8  C 0 1 Y N N N N N -17.590 5.621 -26.581 6.176  2.023  -0.281 C17 A1JPS 10 
A1JPS C20 C9  C 0 1 Y N N N N N -18.076 5.692 -25.217 4.946  1.429  0.275  C20 A1JPS 11 
A1JPS C21 C10 C 0 1 N N N N N N -19.038 4.847 -24.495 3.826  0.774  -0.443 C21 A1JPS 12 
A1JPS C23 C11 C 0 1 N N S N N N -20.700 4.589 -22.761 1.670  -0.361 -0.462 C23 A1JPS 13 
A1JPS C24 C12 C 0 1 N N N N N N -20.646 5.024 -21.271 2.009  -1.834 -0.700 C24 A1JPS 14 
A1JPS C25 C13 C 0 1 N N N N N N -19.172 4.898 -20.756 2.230  -2.530 0.645  C25 A1JPS 15 
A1JPS C26 C14 C 0 1 N N N N N N -19.065 5.339 -19.261 2.569  -4.003 0.407  C26 A1JPS 16 
A1JPS C27 C15 C 0 1 N N N N N N -20.176 4.671 -18.432 3.843  -4.103 -0.435 C27 A1JPS 17 
A1JPS C28 C16 C 0 1 N N N N N N -21.622 4.873 -18.956 3.622  -3.407 -1.780 C28 A1JPS 18 
A1JPS C29 C17 C 0 1 N N N N N N -21.710 4.334 -20.412 3.283  -1.934 -1.542 C29 A1JPS 19 
A1JPS C30 C18 C 0 1 Y N N N N N -22.102 4.643 -23.309 0.415  -0.262 0.368  C30 A1JPS 20 
A1JPS C4  C19 C 0 1 N N N N N N -25.079 6.148 -24.673 -3.059 -0.975 1.066  C4  A1JPS 21 
A1JPS C5  C20 C 0 1 N N N N N N -26.206 5.373 -25.299 -3.920 0.039  0.359  C5  A1JPS 22 
A1JPS N6  N1  N 0 1 N N N N N N -27.324 5.437 -24.712 -3.380 1.104  -0.156 N6  A1JPS 23 
A1JPS N7  N2  N 0 1 N N N N N N -28.517 4.870 -25.228 -4.123 2.078  -0.823 N7  A1JPS 24 
A1JPS C8  C21 C 0 1 N N N N N N -28.532 4.246 -26.397 -5.460 1.972  -0.974 C8  A1JPS 25 
A1JPS O9  O3  O 0 1 N N N N N N -29.605 3.875 -26.875 -6.088 2.835  -1.561 O9  A1JPS 26 
A1JPS C10 C22 C 0 1 Y N N N N N -27.228 4.048 -27.133 -6.142 0.794  -0.424 C10 A1JPS 27 
A1JPS N18 N3  N 0 1 Y N N N N N -16.772 6.584 -26.814 6.798  2.449  0.786  N18 A1JPS 28 
A1JPS N19 N4  N 0 1 Y N N N N N -17.584 6.676 -24.610 5.092  1.626  1.568  N19 A1JPS 29 
A1JPS N22 N5  N 0 1 N N N N N N -19.737 5.390 -23.511 2.776  0.287  0.248  N22 A1JPS 30 
A1JPS N31 N6  N 0 1 Y N N N N N -22.737 5.679 -23.785 -0.738 -0.812 0.085  N31 A1JPS 31 
A1JPS N32 N7  N 0 1 Y N N N N N -24.035 3.976 -23.884 -1.043 0.225  1.941  N32 A1JPS 32 
A1JPS N33 N8  N 0 1 Y N N N N N -22.828 3.577 -23.413 0.286  0.405  1.527  N33 A1JPS 33 
A1JPS H4  H1  H 0 1 N N N N N N -28.044 2.825 -28.727 -8.121 1.357  -1.049 H4  A1JPS 34 
A1JPS H5  H2  H 0 1 N N N N N N -25.875 2.747 -29.953 -9.176 -0.642 -0.088 H5  A1JPS 35 
A1JPS H6  H3  H 0 1 N N N N N N -23.817 3.638 -28.888 -7.825 -2.331 1.078  H6  A1JPS 36 
A1JPS H7  H4  H 0 1 N N N N N N -23.959 4.960 -26.798 -5.398 -2.050 1.305  H7  A1JPS 37 
A1JPS H10 H5  H 0 1 N N N N N N -17.391 4.885 -28.585 6.236  3.045  -2.154 H10 A1JPS 38 
A1JPS H8  H6  H 0 1 N N N N N N -17.646 3.616 -27.339 7.697  2.100  -1.776 H8  A1JPS 39 
A1JPS H9  H7  H 0 1 N N N N N N -19.017 4.655 -27.857 6.205  1.270  -2.278 H9  A1JPS 40 
A1JPS H13 H8  H 0 1 N N N N N N -20.372 3.540 -22.799 1.513  0.135  -1.419 H13 A1JPS 41 
A1JPS H14 H9  H 0 1 N N N N N N -20.883 6.098 -21.256 1.186  -2.315 -1.227 H14 A1JPS 42 
A1JPS H15 H10 H 0 1 N N N N N N -18.847 3.851 -20.847 3.053  -2.048 1.172  H15 A1JPS 43 
A1JPS H16 H11 H 0 1 N N N N N N -18.520 5.539 -21.368 1.323  -2.458 1.244  H16 A1JPS 44 
A1JPS H17 H12 H 0 1 N N N N N N -18.084 5.040 -18.863 2.727  -4.499 1.364  H17 A1JPS 45 
A1JPS H18 H13 H 0 1 N N N N N N -19.170 6.432 -19.196 1.746  -4.484 -0.121 H18 A1JPS 46 
A1JPS H19 H14 H 0 1 N N N N N N -19.974 3.590 -18.406 4.666  -3.622 0.092  H19 A1JPS 47 
A1JPS H20 H15 H 0 1 N N N N N N -20.127 5.078 -17.411 4.084  -5.153 -0.605 H20 A1JPS 48 
A1JPS H21 H16 H 0 1 N N N N N N -22.327 4.323 -18.315 4.529  -3.479 -2.379 H21 A1JPS 49 
A1JPS H22 H17 H 0 1 N N N N N N -21.873 5.944 -18.943 2.799  -3.889 -2.307 H22 A1JPS 50 
A1JPS H23 H18 H 0 1 N N N N N N -22.708 4.546 -20.823 3.125  -1.438 -2.499 H23 A1JPS 51 
A1JPS H24 H19 H 0 1 N N N N N N -21.536 3.248 -20.413 4.106  -1.452 -1.014 H24 A1JPS 52 
A1JPS H1  H20 H 0 1 N N N N N N -25.486 6.778 -23.868 -3.146 -1.939 0.565  H1  A1JPS 53 
A1JPS H2  H21 H 0 1 N N N N N N -24.618 6.786 -25.441 -3.389 -1.073 2.101  H2  A1JPS 54 
A1JPS H3  H22 H 0 1 N N N N N N -29.363 4.942 -24.700 -3.667 2.853  -1.187 H3  A1JPS 55 
A1JPS H11 H23 H 0 1 N N N N N N -19.605 6.354 -23.280 2.753  0.365  1.214  H11 A1JPS 56 
A1JPS H25 H24 H 0 1 N N N N N N -22.553 2.642 -23.190 0.975  0.911  1.987  H25 A1JPS 57 
# 
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 
A1JPS O1  N19 SING Y N 1  
A1JPS O1  N18 SING Y N 2  
A1JPS C2  C4  SING N N 3  
A1JPS C2  N32 DOUB Y N 4  
A1JPS C2  N31 SING Y N 5  
A1JPS O3  C21 DOUB N N 6  
A1JPS C4  C5  SING N N 7  
A1JPS C5  N6  DOUB N N 8  
A1JPS C5  C15 SING N N 9  
A1JPS N6  N7  SING N N 10 
A1JPS N7  C8  SING N N 11 
A1JPS C8  O9  DOUB N N 12 
A1JPS C8  C10 SING N N 13 
A1JPS C10 C11 DOUB Y N 14 
A1JPS C10 C15 SING Y N 15 
A1JPS C11 C12 SING Y N 16 
A1JPS C12 C13 DOUB Y N 17 
A1JPS C13 C14 SING Y N 18 
A1JPS C14 C15 DOUB Y N 19 
A1JPS C16 C17 SING N N 20 
A1JPS C17 C20 SING Y N 21 
A1JPS C17 N18 DOUB Y N 22 
A1JPS N19 C20 DOUB Y N 23 
A1JPS C20 C21 SING N N 24 
A1JPS C21 N22 SING N N 25 
A1JPS N22 C23 SING N N 26 
A1JPS C23 C30 SING N N 27 
A1JPS C23 C24 SING N N 28 
A1JPS C24 C29 SING N N 29 
A1JPS C24 C25 SING N N 30 
A1JPS C25 C26 SING N N 31 
A1JPS C26 C27 SING N N 32 
A1JPS C27 C28 SING N N 33 
A1JPS C28 C29 SING N N 34 
A1JPS C30 N33 SING Y N 35 
A1JPS C30 N31 DOUB Y N 36 
A1JPS N32 N33 SING Y N 37 
A1JPS C11 H4  SING N N 38 
A1JPS C12 H5  SING N N 39 
A1JPS C13 H6  SING N N 40 
A1JPS C14 H7  SING N N 41 
A1JPS C16 H10 SING N N 42 
A1JPS C16 H8  SING N N 43 
A1JPS C16 H9  SING N N 44 
A1JPS C23 H13 SING N N 45 
A1JPS C24 H14 SING N N 46 
A1JPS C25 H15 SING N N 47 
A1JPS C25 H16 SING N N 48 
A1JPS C26 H17 SING N N 49 
A1JPS C26 H18 SING N N 50 
A1JPS C27 H19 SING N N 51 
A1JPS C27 H20 SING N N 52 
A1JPS C28 H21 SING N N 53 
A1JPS C28 H22 SING N N 54 
A1JPS C29 H23 SING N N 55 
A1JPS C29 H24 SING N N 56 
A1JPS C4  H1  SING N N 57 
A1JPS C4  H2  SING N N 58 
A1JPS N7  H3  SING N N 59 
A1JPS N22 H11 SING N N 60 
A1JPS N33 H25 SING N N 61 
# 
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 
A1JPS InChI            InChI                1.06  "InChI=1S/C22H24N8O3/c1-12-18(30-33-29-12)22(32)24-19(13-7-3-2-4-8-13)20-23-17(26-27-20)11-16-14-9-5-6-10-15(14)21(31)28-25-16/h5-6,9-10,13,19H,2-4,7-8,11H2,1H3,(H,24,32)(H,28,31)(H,23,26,27)/t19-/m0/s1" 
A1JPS InChIKey         InChI                1.06  IEMMOKAYMRXUHA-IBGZPJMESA-N                                                                                                                                                                                 
A1JPS SMILES_CANONICAL CACTVS               3.385 "Cc1nonc1C(=O)N[C@@H](C2CCCCC2)c3[nH]nc(CC4=NNC(=O)c5ccccc45)n3"                                                                                                                                            
A1JPS SMILES           CACTVS               3.385 "Cc1nonc1C(=O)N[CH](C2CCCCC2)c3[nH]nc(CC4=NNC(=O)c5ccccc45)n3"                                                                                                                                              
A1JPS SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1c(non1)C(=O)N[C@H](c2[nH]nc(n2)CC3=NNC(=O)c4c3cccc4)C5CCCCC5"                                                                                                                                           
A1JPS SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1c(non1)C(=O)NC(c2[nH]nc(n2)CC3=NNC(=O)c4c3cccc4)C5CCCCC5"                                                                                                                                               
# 
_pdbx_chem_comp_identifier.comp_id           A1JPS 
_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        "~{N}-[(~{S})-cyclohexyl-[3-[(4-oxidanylidene-3~{H}-phthalazin-1-yl)methyl]-1~{H}-1,2,4-triazol-5-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1JPS "Create component" 2025-09-23 PDBE 
A1JPS "Initial release"  2025-12-17 RCSB 
# 
