data_A1L1S
# 
_chem_comp.id                                    A1L1S 
_chem_comp.name                                  "~{N}-(7-methyl-1,8-naphthyridin-2-yl)-3-[[3-[(7-methyl-1,8-naphthyridin-2-yl)amino]-3-oxidanylidene-propyl]amino]propanamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C24 H25 N7 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-05-09 
_chem_comp.pdbx_modified_date                    2025-04-25 
_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                        443.501 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1L1S 
_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        8ZD2 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
_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 
A1L1S O02 O1  O 0 1 N N N N N N -3.817 -4.130 9.477  3.595   0.336  -0.147 O02 A1L1S 1  
A1L1S C15 C1  C 0 1 N N N N N N -3.410 -4.815 8.571  3.690   1.544  -0.089 C15 A1L1S 2  
A1L1S N05 N1  N 0 1 N N N N N N -2.675 -4.330 7.507  4.906   2.124  -0.065 N05 A1L1S 3  
A1L1S C16 C2  C 0 1 Y N N N N N -2.474 -3.018 7.082  6.050   1.336  0.000  C16 A1L1S 4  
A1L1S C17 C3  C 0 1 Y N N N N N -3.067 -1.933 7.715  7.300   1.957  0.132  C17 A1L1S 5  
A1L1S C18 C4  C 0 1 Y N N N N N -2.918 -0.677 7.156  8.429   1.196  0.198  C18 A1L1S 6  
A1L1S C19 C5  C 0 1 Y N N N N N -2.280 -0.571 5.928  8.295   -0.204 0.129  C19 A1L1S 7  
A1L1S C21 C6  C 0 1 Y N N N N N -2.334 0.643  5.250  9.414   -1.051 0.190  C21 A1L1S 8  
A1L1S C22 C7  C 0 1 Y N N N N N -1.506 0.811  4.148  9.207   -2.401 0.116  C22 A1L1S 9  
A1L1S C23 C8  C 0 1 Y N N N N N -0.794 -0.289 3.682  7.913   -2.896 -0.015 C23 A1L1S 10 
A1L1S C24 C9  C 0 1 N N N N N N 0.108  -0.136 2.474  7.704   -4.386 -0.094 C24 A1L1S 11 
A1L1S N07 N2  N 0 1 Y N N N N N -0.855 -1.503 4.273  6.871   -2.101 -0.070 N07 A1L1S 12 
A1L1S C20 C10 C 0 1 Y N N N N N -1.612 -1.671 5.381  7.004   -0.772 -0.004 C20 A1L1S 13 
A1L1S N06 N3  N 0 1 Y N N N N N -1.738 -2.888 5.956  5.932   0.026  -0.058 N06 A1L1S 14 
A1L1S C14 C11 C 0 1 N N N N N N -3.874 -6.261 8.497  2.448   2.396  -0.049 C14 A1L1S 15 
A1L1S C13 C12 C 0 1 N N N N N N -5.388 -6.355 8.767  1.210   1.497  -0.094 C13 A1L1S 16 
A1L1S N04 N4  N 0 1 N N N N N N -6.224 -5.710 7.662  -0.000  2.329  -0.056 N04 A1L1S 17 
A1L1S C12 C13 C 0 1 N N N N N N -7.267 -6.685 7.122  -1.211  1.498  -0.097 C12 A1L1S 18 
A1L1S C11 C14 C 0 1 N N N N N N -7.904 -6.197 5.806  -2.448  2.397  -0.056 C11 A1L1S 19 
A1L1S C10 C15 C 0 1 N N N N N N -7.471 -7.076 4.640  -3.690  1.544  -0.098 C10 A1L1S 20 
A1L1S O01 O2  O 0 1 N N N N N N -7.503 -8.269 4.824  -3.595  0.336  -0.156 O01 A1L1S 21 
A1L1S N03 N5  N 0 1 N N N N N N -6.995 -6.491 3.482  -4.907  2.124  -0.072 N03 A1L1S 22 
A1L1S C09 C16 C 0 1 Y N N N N N -6.333 -7.045 2.383  -6.050  1.336  -0.004 C09 A1L1S 23 
A1L1S C08 C17 C 0 1 Y N N N N N -6.009 -8.391 2.305  -7.300  1.957  0.131  C08 A1L1S 24 
A1L1S C07 C18 C 0 1 Y N N N N N -5.248 -8.843 1.237  -8.429  1.196  0.198  C07 A1L1S 25 
A1L1S C05 C19 C 0 1 Y N N N N N -4.886 -7.936 0.251  -8.295  -0.204 0.128  C05 A1L1S 26 
A1L1S C06 C20 C 0 1 Y N N N N N -5.241 -6.590 0.364  -7.004  -0.772 -0.009 C06 A1L1S 27 
A1L1S N02 N6  N 0 1 Y N N N N N -5.959 -6.164 1.429  -5.933  0.026  -0.074 N02 A1L1S 28 
A1L1S C04 C21 C 0 1 Y N N N N N -4.150 -8.394 -0.835 -9.414  -1.051 0.196  C04 A1L1S 29 
A1L1S C03 C22 C 0 1 Y N N N N N -3.749 -7.480 -1.799 -9.206  -2.401 0.127  C03 A1L1S 30 
A1L1S C02 C23 C 0 1 Y N N N N N -4.125 -6.153 -1.646 -7.913  -2.897 -0.007 C02 A1L1S 31 
A1L1S N01 N7  N 0 1 Y N N N N N -4.854 -5.719 -0.594 -6.872  -2.101 -0.075 N01 A1L1S 32 
A1L1S C01 C24 C 0 1 N N N N N N -3.746 -5.143 -2.710 -7.703  -4.387 -0.081 C01 A1L1S 33 
A1L1S H15 H1  H 0 1 N N N N N N -2.216 -5.028 6.957  4.983   3.090  -0.093 H15 A1L1S 34 
A1L1S H16 H2  H 0 1 N N N N N N -3.633 -2.068 8.625  7.368   3.033  0.182  H16 A1L1S 35 
A1L1S H17 H3  H 0 1 N N N N N N -3.289 0.201  7.663  9.402   1.656  0.300  H17 A1L1S 36 
A1L1S H18 H4  H 0 1 N N N N N N -3.000 1.431  5.571  10.411  -0.647 0.291  H18 A1L1S 37 
A1L1S H19 H5  H 0 1 N N N N N N -1.417 1.773  3.664  10.045  -3.080 0.160  H19 A1L1S 38 
A1L1S H43 H6  H 0 1 N N N N N N 0.599  -1.096 2.258  7.566   -4.788 0.910  H43 A1L1S 39 
A1L1S H41 H7  H 0 1 N N N N N N -0.492 0.172  1.605  6.819   -4.597 -0.695 H41 A1L1S 40 
A1L1S H42 H8  H 0 1 N N N N N N 0.872  0.628  2.681  8.575   -4.852 -0.555 H42 A1L1S 41 
A1L1S H14 H9  H 0 1 N N N N N N -3.659 -6.659 7.494  2.438   2.982  0.870  H14 A1L1S 42 
A1L1S H13 H10 H 0 1 N N N N N N -3.334 -6.854 9.250  2.441   3.068  -0.908 H13 A1L1S 43 
A1L1S H12 H11 H 0 1 N N N N N N -5.608 -5.847 9.717  1.220   0.912  -1.013 H12 A1L1S 44 
A1L1S H11 H12 H 0 1 N N N N N N -5.667 -7.416 8.845  1.218   0.826  0.765  H11 A1L1S 45 
A1L1S H20 H13 H 0 1 N N N N N N -5.620 -5.432 6.915  -0.001  2.929  0.755  H20 A1L1S 46 
A1L1S H09 H15 H 0 1 N N N N N N -8.060 -6.806 7.875  -1.218  0.912  -1.016 H09 A1L1S 47 
A1L1S H10 H16 H 0 1 N N N N N N -6.782 -7.656 6.941  -1.220  0.826  0.762  H10 A1L1S 48 
A1L1S H07 H17 H 0 1 N N N N N N -7.588 -5.161 5.614  -2.441  2.983  0.863  H07 A1L1S 49 
A1L1S H08 H18 H 0 1 N N N N N N -8.999 -6.235 5.899  -2.439  3.068  -0.915 H08 A1L1S 50 
A1L1S H06 H19 H 0 1 N N N N N N -7.150 -5.505 3.420  -4.984  3.090  -0.101 H06 A1L1S 51 
A1L1S H05 H20 H 0 1 N N N N N N -6.345 -9.079 3.067  -7.368  3.033  0.182  H05 A1L1S 52 
A1L1S H04 H21 H 0 1 N N N N N N -4.944 -9.877 1.174  -9.401  1.655  0.302  H04 A1L1S 53 
A1L1S H03 H22 H 0 1 N N N N N N -3.895 -9.440 -0.927 -10.410 -0.647 0.301  H03 A1L1S 54 
A1L1S H02 H23 H 0 1 N N N N N N -3.159 -7.794 -2.647 -10.043 -3.081 0.181  H02 A1L1S 55 
A1L1S H31 H24 H 0 1 N N N N N N -4.150 -4.156 -2.440 -7.743  -4.708 -1.122 H31 A1L1S 56 
A1L1S H32 H25 H 0 1 N N N N N N -2.650 -5.083 -2.785 -6.728  -4.638 0.339  H32 A1L1S 57 
A1L1S H33 H26 H 0 1 N N N N N N -4.163 -5.457 -3.678 -8.484  -4.893 0.486  H33 A1L1S 58 
# 
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 
A1L1S C01 C02 SING N N 1  
A1L1S C03 C02 DOUB Y N 2  
A1L1S C03 C04 SING Y N 3  
A1L1S C02 N01 SING Y N 4  
A1L1S C04 C05 DOUB Y N 5  
A1L1S N01 C06 DOUB Y N 6  
A1L1S C05 C06 SING Y N 7  
A1L1S C05 C07 SING Y N 8  
A1L1S C06 N02 SING Y N 9  
A1L1S C07 C08 DOUB Y N 10 
A1L1S N02 C09 DOUB Y N 11 
A1L1S C08 C09 SING Y N 12 
A1L1S C09 N03 SING N N 13 
A1L1S C24 C23 SING N N 14 
A1L1S N03 C10 SING N N 15 
A1L1S C23 C22 SING Y N 16 
A1L1S C23 N07 DOUB Y N 17 
A1L1S C22 C21 DOUB Y N 18 
A1L1S N07 C20 SING Y N 19 
A1L1S C10 O01 DOUB N N 20 
A1L1S C10 C11 SING N N 21 
A1L1S C21 C19 SING Y N 22 
A1L1S C20 C19 DOUB Y N 23 
A1L1S C20 N06 SING Y N 24 
A1L1S C11 C12 SING N N 25 
A1L1S C19 C18 SING Y N 26 
A1L1S N06 C16 DOUB Y N 27 
A1L1S C16 N05 SING N N 28 
A1L1S C16 C17 SING Y N 29 
A1L1S C12 N04 SING N N 30 
A1L1S C18 C17 DOUB Y N 31 
A1L1S N05 C15 SING N N 32 
A1L1S N04 C13 SING N N 33 
A1L1S C14 C15 SING N N 34 
A1L1S C14 C13 SING N N 35 
A1L1S C15 O02 DOUB N N 36 
A1L1S N05 H15 SING N N 37 
A1L1S C17 H16 SING N N 38 
A1L1S C18 H17 SING N N 39 
A1L1S C21 H18 SING N N 40 
A1L1S C22 H19 SING N N 41 
A1L1S C24 H43 SING N N 42 
A1L1S C24 H41 SING N N 43 
A1L1S C24 H42 SING N N 44 
A1L1S C14 H14 SING N N 45 
A1L1S C14 H13 SING N N 46 
A1L1S C13 H12 SING N N 47 
A1L1S C13 H11 SING N N 48 
A1L1S N04 H20 SING N N 49 
A1L1S C12 H09 SING N N 50 
A1L1S C12 H10 SING N N 51 
A1L1S C11 H07 SING N N 52 
A1L1S C11 H08 SING N N 53 
A1L1S N03 H06 SING N N 54 
A1L1S C08 H05 SING N N 55 
A1L1S C07 H04 SING N N 56 
A1L1S C04 H03 SING N N 57 
A1L1S C03 H02 SING N N 58 
A1L1S C01 H31 SING N N 59 
A1L1S C01 H32 SING N N 60 
A1L1S C01 H33 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 
A1L1S InChI            InChI                1.06  "InChI=1S/C24H25N7O2/c1-15-3-5-17-7-9-19(30-23(17)26-15)28-21(32)11-13-25-14-12-22(33)29-20-10-8-18-6-4-16(2)27-24(18)31-20/h3-10,25H,11-14H2,1-2H3,(H,26,28,30,32)(H,27,29,31,33)" 
A1L1S InChIKey         InChI                1.06  QZBZQIYEBGGLJT-UHFFFAOYSA-N                                                                                                                                                         
A1L1S SMILES_CANONICAL CACTVS               3.385 "Cc1ccc2ccc(NC(=O)CCNCCC(=O)Nc3ccc4ccc(C)nc4n3)nc2n1"                                                                                                                               
A1L1S SMILES           CACTVS               3.385 "Cc1ccc2ccc(NC(=O)CCNCCC(=O)Nc3ccc4ccc(C)nc4n3)nc2n1"                                                                                                                               
A1L1S SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1ccc2ccc(nc2n1)NC(=O)CCNCCC(=O)Nc3ccc4ccc(nc4n3)C"                                                                                                                               
A1L1S SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1ccc2ccc(nc2n1)NC(=O)CCNCCC(=O)Nc3ccc4ccc(nc4n3)C"                                                                                                                               
# 
_pdbx_chem_comp_identifier.comp_id           A1L1S 
_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}-(7-methyl-1,8-naphthyridin-2-yl)-3-[[3-[(7-methyl-1,8-naphthyridin-2-yl)amino]-3-oxidanylidene-propyl]amino]propanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1L1S "Create component" 2024-05-09 PDBJ 
A1L1S "Initial release"  2025-04-30 RCSB 
# 
