data_A1JLI
# 
_chem_comp.id                                    A1JLI 
_chem_comp.name                                  "~{N}-[[2-[(cyclobutylmethylamino)methyl]-1~{H}-indol-6-yl]methyl]-4-oxidanylidene-3~{H}-pyrido[1,2-a]pyrimidin-5-ium-2-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C24 H26 N5 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    1 
_chem_comp.pdbx_initial_date                     2025-07-23 
_chem_comp.pdbx_modified_date                    2026-06-19 
_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                        416.496 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1JLI 
_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        ? 
_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 
A1JLI O1   O1  O 0 1 N N N N N N ? ? ? -3.526 -2.933 -1.032 O1   A1JLI 1  
A1JLI C2   C1  C 0 1 N N N N N N ? ? ? -3.370 -1.815 -0.582 C2   A1JLI 2  
A1JLI N3   N1  N 0 1 N N N N N N ? ? ? -2.173 -1.451 -0.081 N3   A1JLI 3  
A1JLI C4   C2  C 0 1 N N N N N N ? ? ? -1.059 -2.403 -0.079 C4   A1JLI 4  
A1JLI C5   C3  C 0 1 Y N N N N N ? ? ? 0.156  -1.753 0.530  C5   A1JLI 5  
A1JLI C6   C4  C 0 1 Y N N N N N ? ? ? 0.373  -1.849 1.897  C6   A1JLI 6  
A1JLI C7   C5  C 0 1 Y N N N N N ? ? ? 1.470  -1.266 2.468  C7   A1JLI 7  
A1JLI C8   C6  C 0 1 Y N N N N N ? ? ? 2.379  -0.570 1.671  C8   A1JLI 8  
A1JLI C9   C7  C 0 1 Y N N N N N ? ? ? 3.623  0.155  1.940  C9   A1JLI 9  
A1JLI C10  C8  C 0 1 Y N N N N N ? ? ? 4.065  0.627  0.763  C10  A1JLI 10 
A1JLI C11  C9  C 0 1 N N N N N N ? ? ? 5.322  1.436  0.573  C11  A1JLI 11 
A1JLI N12  N2  N 0 1 N N N N N N ? ? ? 6.427  0.543  0.197  N12  A1JLI 12 
A1JLI C13  C10 C 0 1 N N N N N N ? ? ? 7.671  1.299  0.002  C13  A1JLI 13 
A1JLI C14  C11 C 0 1 N N N N N N ? ? ? 8.796  0.338  -0.388 C14  A1JLI 14 
A1JLI C15  C12 C 0 1 N N N N N N ? ? ? 10.173 1.013  -0.497 C15  A1JLI 15 
A1JLI C16  C13 C 0 1 N N N N N N ? ? ? 10.418 0.136  -1.736 C16  A1JLI 16 
A1JLI C17  C14 C 0 1 N N N N N N ? ? ? 8.890  0.080  -1.901 C17  A1JLI 17 
A1JLI N18  N3  N 0 1 Y N N N N N ? ? ? 3.206  0.264  -0.238 N18  A1JLI 18 
A1JLI C19  C15 C 0 1 Y N N N N N ? ? ? 2.163  -0.469 0.284  C19  A1JLI 19 
A1JLI C20  C16 C 0 1 Y N N N N N ? ? ? 1.043  -1.074 -0.277 C20  A1JLI 20 
A1JLI C21  C17 C 0 1 N N N N N N ? ? ? -4.492 -0.853 -0.589 C21  A1JLI 21 
A1JLI C22  C18 C 0 1 N N N N N N ? ? ? -5.831 -1.260 -1.156 C22  A1JLI 22 
A1JLI C23  C19 C 0 1 N N N N N N ? ? ? -6.894 -0.421 -0.478 C23  A1JLI 23 
A1JLI O24  O2  O 0 1 N N N N N N ? ? ? -7.957 -0.899 -0.143 O24  A1JLI 24 
A1JLI N25  N4  N 1 1 Y N N N N N ? ? ? -6.606 0.898  -0.259 N25  A1JLI 25 
A1JLI C26  C20 C 0 1 Y N N N N N ? ? ? -7.591 1.787  -0.224 C26  A1JLI 26 
A1JLI C27  C21 C 0 1 Y N N N N N ? ? ? -7.333 3.126  -0.012 C27  A1JLI 27 
A1JLI C28  C22 C 0 1 Y N N N N N ? ? ? -6.021 3.548  0.166  C28  A1JLI 28 
A1JLI C29  C23 C 0 1 Y N N N N N ? ? ? -5.006 2.606  0.129  C29  A1JLI 29 
A1JLI C30  C24 C 0 1 Y N N N N N ? ? ? -5.324 1.263  -0.085 C30  A1JLI 30 
A1JLI N31  N5  N 0 1 N N N N N N ? ? ? -4.327 0.338  -0.103 N31  A1JLI 31 
A1JLI H3   H1  H 0 1 N N N N N N ? ? ? -2.049 -0.559 0.279  H3   A1JLI 32 
A1JLI H4B  H2  H 0 1 N N N N N N ? ? ? -1.333 -3.281 0.505  H4B  A1JLI 33 
A1JLI H4A  H3  H 0 1 N N N N N N ? ? ? -0.836 -2.703 -1.103 H4A  A1JLI 34 
A1JLI H6   H4  H 0 1 N N N N N N ? ? ? -0.330 -2.388 2.515  H6   A1JLI 35 
A1JLI H7   H5  H 0 1 N N N N N N ? ? ? 1.633  -1.345 3.533  H7   A1JLI 36 
A1JLI H9   H6  H 0 1 N N N N N N ? ? ? 4.096  0.285  2.902  H9   A1JLI 37 
A1JLI H11B H7  H 0 0 N N N N N N ? ? ? 5.165  2.171  -0.216 H11B A1JLI 38 
A1JLI H11A H8  H 0 0 N N N N N N ? ? ? 5.569  1.948  1.503  H11A A1JLI 39 
A1JLI H12A H9  H 0 0 N N N N N N ? ? ? 6.550  -0.187 0.882  H12A A1JLI 40 
A1JLI H13A H11 H 0 0 N N N N N N ? ? ? 7.530  2.033  -0.791 H13A A1JLI 41 
A1JLI H13B H12 H 0 0 N N N N N N ? ? ? 7.935  1.810  0.928  H13B A1JLI 42 
A1JLI H14  H13 H 0 1 N N N N N N ? ? ? 8.802  -0.572 0.213  H14  A1JLI 43 
A1JLI H15A H14 H 0 0 N N N N N N ? ? ? 10.121 2.079  -0.720 H15A A1JLI 44 
A1JLI H15B H15 H 0 0 N N N N N N ? ? ? 10.838 0.787  0.338  H15B A1JLI 45 
A1JLI H16B H16 H 0 0 N N N N N N ? ? ? 10.926 0.658  -2.547 H16B A1JLI 46 
A1JLI H16A H17 H 0 0 N N N N N N ? ? ? 10.869 -0.829 -1.506 H16A A1JLI 47 
A1JLI H17B H18 H 0 0 N N N N N N ? ? ? 8.518  -0.900 -2.201 H17B A1JLI 48 
A1JLI H17A H19 H 0 0 N N N N N N ? ? ? 8.486  0.891  -2.507 H17A A1JLI 49 
A1JLI H18  H20 H 0 1 N N N N N N ? ? ? 3.314  0.489  -1.175 H18  A1JLI 50 
A1JLI H20  H21 H 0 1 N N N N N N ? ? ? 0.865  -1.006 -1.340 H20  A1JLI 51 
A1JLI H22  H22 H 0 1 N N N N N N ? ? ? -5.848 -1.079 -2.231 H22  A1JLI 52 
A1JLI H1   H23 H 0 1 N N N N N N ? ? ? -6.011 -2.317 -0.957 H1   A1JLI 53 
A1JLI H26  H24 H 0 1 N N N N N N ? ? ? -8.610 1.457  -0.363 H26  A1JLI 54 
A1JLI H27  H25 H 0 1 N N N N N N ? ? ? -8.143 3.840  0.015  H27  A1JLI 55 
A1JLI H28  H26 H 0 1 N N N N N N ? ? ? -5.797 4.591  0.331  H28  A1JLI 56 
A1JLI H29  H27 H 0 1 N N N N N N ? ? ? -3.978 2.908  0.264  H29  A1JLI 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 
A1JLI C11 N12  SING N N 1  
A1JLI C11 C10  SING N N 2  
A1JLI C13 N12  SING N N 3  
A1JLI C13 C14  SING N N 4  
A1JLI C17 C14  SING N N 5  
A1JLI C17 C16  SING N N 6  
A1JLI C28 C27  DOUB Y N 7  
A1JLI C28 C29  SING Y N 8  
A1JLI C9  C10  DOUB Y N 9  
A1JLI C9  C8   SING Y N 10 
A1JLI C10 N18  SING Y N 11 
A1JLI C27 C26  SING Y N 12 
A1JLI C29 C30  DOUB Y N 13 
A1JLI C14 C15  SING N N 14 
A1JLI C16 C15  SING N N 15 
A1JLI C8  C7   DOUB Y N 16 
A1JLI C8  C19  SING Y N 17 
A1JLI N18 C19  SING Y N 18 
A1JLI C7  C6   SING Y N 19 
A1JLI C26 N25  DOUB Y N 20 
A1JLI C30 N25  SING Y N 21 
A1JLI C30 N31  SING N N 22 
A1JLI C19 C20  DOUB Y N 23 
A1JLI N25 C23  SING N N 24 
A1JLI N31 C21  DOUB N N 25 
A1JLI C6  C5   DOUB Y N 26 
A1JLI C20 C5   SING Y N 27 
A1JLI C5  C4   SING N N 28 
A1JLI C23 O24  DOUB N N 29 
A1JLI C23 C22  SING N N 30 
A1JLI C21 C22  SING N N 31 
A1JLI C21 C2   SING N N 32 
A1JLI N3  C4   SING N N 33 
A1JLI N3  C2   SING N N 34 
A1JLI C2  O1   DOUB N N 35 
A1JLI N3  H3   SING N N 36 
A1JLI C4  H4B  SING N N 37 
A1JLI C4  H4A  SING N N 38 
A1JLI C6  H6   SING N N 39 
A1JLI C7  H7   SING N N 40 
A1JLI C9  H9   SING N N 41 
A1JLI C11 H11B SING N N 42 
A1JLI C11 H11A SING N N 43 
A1JLI N12 H12A SING N N 44 
A1JLI C13 H13A SING N N 45 
A1JLI C13 H13B SING N N 46 
A1JLI C14 H14  SING N N 47 
A1JLI C15 H15A SING N N 48 
A1JLI C15 H15B SING N N 49 
A1JLI C16 H16B SING N N 50 
A1JLI C16 H16A SING N N 51 
A1JLI C17 H17B SING N N 52 
A1JLI C17 H17A SING N N 53 
A1JLI N18 H18  SING N N 54 
A1JLI C20 H20  SING N N 55 
A1JLI C22 H22  SING N N 56 
A1JLI C22 H1   SING N N 57 
A1JLI C26 H26  SING N N 58 
A1JLI C27 H27  SING N N 59 
A1JLI C28 H28  SING N N 60 
A1JLI C29 H29  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 
A1JLI InChI            InChI                1.06  "InChI=1S/C24H25N5O2/c30-23-12-21(28-22-6-1-2-9-29(22)23)24(31)26-14-17-7-8-18-11-19(27-20(18)10-17)15-25-13-16-4-3-5-16/h1-2,6-11,16,25,27H,3-5,12-15H2/p+1" 
A1JLI InChIKey         InChI                1.06  VMUOJHYOXXOXGL-UHFFFAOYSA-O                                                                                                                                   
A1JLI SMILES_CANONICAL CACTVS               3.385 "O=C1CC(=Nc2cccc[n+]12)C(=O)NCc3ccc4cc(CNCC5CCC5)[nH]c4c3"                                                                                                    
A1JLI SMILES           CACTVS               3.385 "O=C1CC(=Nc2cccc[n+]12)C(=O)NCc3ccc4cc(CNCC5CCC5)[nH]c4c3"                                                                                                    
A1JLI SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc[n+]2c(c1)N=C(CC2=O)C(=O)NCc3ccc4cc([nH]c4c3)CNCC5CCC5"                                                                                                  
A1JLI SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc[n+]2c(c1)N=C(CC2=O)C(=O)NCc3ccc4cc([nH]c4c3)CNCC5CCC5"                                                                                                  
# 
_pdbx_chem_comp_identifier.comp_id           A1JLI 
_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}-[[2-[(cyclobutylmethylamino)methyl]-1~{H}-indol-6-yl]methyl]-4-oxidanylidene-3~{H}-pyrido[1,2-a]pyrimidin-5-ium-2-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 
A1JLI "Create component"   2025-07-23 PDBE 
A1JLI "Modify coordinates" 2026-06-15 RCSB 
A1JLI "Initial release"    2026-06-24 RCSB 
# 
