data_A1L1R
# 
_chem_comp.id                                    A1L1R 
_chem_comp.name                                  "~{N}-(7-methyl-1,8-naphthyridin-2-yl)-2-[[2-[(7-methyl-1,8-naphthyridin-2-yl)amino]-2-oxidanylidene-ethyl]amino]ethanamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C22 H21 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                        415.448 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1L1R 
_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        8ZD7 
_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 
A1L1R C10 C1  C 0 1 N N N N N N 1.089  -2.331 4.473  -2.430 1.752  0.047  C10 A1L1R 1  
A1L1R C14 C2  C 0 1 Y N N N N N 2.186  -4.374 0.308  4.783  1.471  -0.028 C14 A1L1R 2  
A1L1R C13 C3  C 0 1 N N N N N N 3.376  -4.718 2.464  2.429  1.751  0.042  C13 A1L1R 3  
A1L1R C12 C4  C 0 1 N N N N N N 3.623  -3.947 3.745  1.210  2.627  -0.093 C12 A1L1R 4  
A1L1R C16 C5  C 0 1 Y N N N N N 0.785  -5.933 -0.887 7.165  1.263  0.015  C16 A1L1R 5  
A1L1R C11 C6  C 0 1 N N N N N N 1.173  -3.832 4.275  -1.211 2.627  -0.090 C11 A1L1R 6  
A1L1R N01 N1  N 0 1 Y N N N N N -0.059 1.704  0.262  -5.495 -1.991 -0.026 N01 A1L1R 7  
A1L1R C06 C7  C 0 1 Y N N N N N 0.482  1.359  1.451  -5.671 -0.666 -0.022 C06 A1L1R 8  
A1L1R C05 C8  C 0 1 Y N N N N N 1.229  2.287  2.198  -6.985 -0.135 -0.004 C05 A1L1R 9  
A1L1R C04 C9  C 0 1 Y N N N N N 1.392  3.597  1.721  -8.080 -1.015 0.009  C04 A1L1R 10 
A1L1R C03 C10 C 0 1 Y N N N N N 0.856  3.924  0.470  -7.828 -2.359 0.004  C03 A1L1R 11 
A1L1R C02 C11 C 0 1 Y N N N N N 0.131  2.947  -0.223 -6.514 -2.817 -0.015 C02 A1L1R 12 
A1L1R N02 N2  N 0 1 Y N N N N N 0.289  0.102  1.902  -4.623 0.164  -0.034 N02 A1L1R 13 
A1L1R C09 C12 C 0 1 Y N N N N N 0.793  -0.271 3.097  -4.783 1.471  -0.029 C09 A1L1R 14 
A1L1R C08 C13 C 0 1 Y N N N N N 1.554  0.601  3.891  -6.057 2.055  -0.011 C08 A1L1R 15 
A1L1R C07 C14 C 0 1 Y N N N N N 1.790  1.901  3.423  -7.166 1.262  0.001  C07 A1L1R 16 
A1L1R C01 C15 C 0 1 N N N N N N -0.511 3.263  -1.554 -6.255 -4.301 -0.021 C01 A1L1R 17 
A1L1R N03 N3  N 0 1 N N N N N N 0.558  -1.611 3.473  -3.661 2.292  -0.041 N03 A1L1R 18 
A1L1R O01 O1  O 0 1 N N N N N N 1.558  -1.882 5.514  -2.303 0.560  0.231  O01 A1L1R 19 
A1L1R N04 N4  N 0 1 N N N N N N 2.524  -4.274 4.677  -0.001 1.805  0.036  N04 A1L1R 20 
A1L1R N05 N5  N 0 1 N N N N N N 3.028  -4.008 1.381  3.661  2.292  -0.043 N05 A1L1R 21 
A1L1R O02 O2  O 0 1 N N N N N N 3.461  -5.941 2.527  2.302  0.559  0.227  O02 A1L1R 22 
A1L1R N06 N6  N 0 1 Y N N N N N 1.881  -3.385 -0.557 4.622  0.164  -0.038 N06 A1L1R 23 
A1L1R C18 C16 C 0 1 Y N N N N N 1.062  -3.629 -1.600 5.671  -0.666 -0.024 C18 A1L1R 24 
A1L1R C17 C17 C 0 1 Y N N N N N 0.501  -4.904 -1.795 6.984  -0.135 0.004  C17 A1L1R 25 
A1L1R C15 C18 C 0 1 Y N N N N N 1.655  -5.666 0.180  6.056  2.056  -0.006 C15 A1L1R 26 
A1L1R N07 N7  N 0 1 Y N N N N N 0.809  -2.622 -2.463 5.496  -1.991 -0.036 N07 A1L1R 27 
A1L1R C21 C19 C 0 1 Y N N N N N -0.006 -2.833 -3.515 6.516  -2.816 -0.022 C21 A1L1R 28 
A1L1R C20 C20 C 0 1 Y N N N N N -0.599 -4.075 -3.773 7.829  -2.358 0.005  C20 A1L1R 29 
A1L1R C19 C21 C 0 1 Y N N N N N -0.345 -5.132 -2.891 8.080  -1.014 0.018  C19 A1L1R 30 
A1L1R C22 C22 C 0 1 N N N N N N -0.235 -1.661 -4.443 6.258  -4.301 -0.036 C22 A1L1R 31 
A1L1R H11 H1  H 0 1 N N N N N N 4.588  -4.244 4.182  1.219  3.385  0.690  H11 A1L1R 32 
A1L1R H12 H2  H 0 1 N N N N N N 3.631  -2.867 3.538  1.218  3.112  -1.069 H12 A1L1R 33 
A1L1R H15 H3  H 0 1 N N N N N N 0.343  -6.911 -1.006 8.155  1.694  0.032  H15 A1L1R 34 
A1L1R H08 H4  H 0 1 N N N N N N 0.417  -4.333 4.897  -1.220 3.113  -1.066 H08 A1L1R 35 
A1L1R H07 H5  H 0 1 N N N N N N 1.000  -4.079 3.217  -1.219 3.385  0.693  H07 A1L1R 36 
A1L1R H03 H6  H 0 1 N N N N N N 1.919  4.336  2.306  -9.093 -0.640 0.024  H03 A1L1R 37 
A1L1R H02 H7  H 0 1 N N N N N N 0.999  4.908  0.049  -8.646 -3.064 0.014  H02 A1L1R 38 
A1L1R H05 H8  H 0 1 N N N N N N 1.949  0.277  4.842  -6.160 3.130  -0.007 H05 A1L1R 39 
A1L1R H04 H9  H 0 1 N N N N N N 2.392  2.591  3.995  -8.156 1.693  0.015  H04 A1L1R 40 
A1L1R H32 H10 H 0 1 N N N N N N -1.053 2.378  -1.920 -6.179 -4.661 1.006  H32 A1L1R 41 
A1L1R H31 H11 H 0 1 N N N N N N -1.215 4.099  -1.432 -7.076 -4.812 -0.525 H31 A1L1R 42 
A1L1R H33 H12 H 0 1 N N N N N N 0.267  3.542  -2.279 -5.322 -4.505 -0.547 H33 A1L1R 43 
A1L1R H06 H13 H 0 1 N N N N N N -0.107 -2.099 2.907  -3.765 3.254  -0.114 H06 A1L1R 44 
A1L1R H09 H14 H 0 1 N N N N N N 2.500  -5.268 4.784  -0.001 1.054  -0.639 H09 A1L1R 45 
A1L1R H13 H16 H 0 1 N N N N N N 3.420  -3.090 1.325  3.764  3.253  -0.116 H13 A1L1R 46 
A1L1R H14 H17 H 0 1 N N N N N N 1.911  -6.440 0.889  6.159  3.131  0.002  H14 A1L1R 47 
A1L1R H17 H18 H 0 1 N N N N N N -1.238 -4.214 -4.633 8.648  -3.062 0.015  H17 A1L1R 48 
A1L1R H16 H19 H 0 1 N N N N N N -0.791 -6.103 -3.051 9.093  -0.638 0.040  H16 A1L1R 49 
A1L1R H42 H20 H 0 1 N N N N N N 0.332  -0.791 -4.082 6.214  -4.653 -1.066 H42 A1L1R 50 
A1L1R H41 H21 H 0 1 N N N N N N 0.103  -1.924 -5.456 7.063  -4.814 0.490  H41 A1L1R 51 
A1L1R H43 H22 H 0 1 N N N N N N -1.307 -1.416 -4.466 5.309  -4.509 0.460  H43 A1L1R 52 
# 
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 
A1L1R C22 C21 SING N N 1  
A1L1R C20 C21 DOUB Y N 2  
A1L1R C20 C19 SING Y N 3  
A1L1R C21 N07 SING Y N 4  
A1L1R C19 C17 DOUB Y N 5  
A1L1R N07 C18 DOUB Y N 6  
A1L1R C17 C18 SING Y N 7  
A1L1R C17 C16 SING Y N 8  
A1L1R C18 N06 SING Y N 9  
A1L1R C01 C02 SING N N 10 
A1L1R C16 C15 DOUB Y N 11 
A1L1R N06 C14 DOUB Y N 12 
A1L1R C02 N01 SING Y N 13 
A1L1R C02 C03 DOUB Y N 14 
A1L1R C15 C14 SING Y N 15 
A1L1R N01 C06 DOUB Y N 16 
A1L1R C14 N05 SING N N 17 
A1L1R C03 C04 SING Y N 18 
A1L1R N05 C13 SING N N 19 
A1L1R C06 N02 SING Y N 20 
A1L1R C06 C05 SING Y N 21 
A1L1R C04 C05 DOUB Y N 22 
A1L1R N02 C09 DOUB Y N 23 
A1L1R C05 C07 SING Y N 24 
A1L1R C13 O02 DOUB N N 25 
A1L1R C13 C12 SING N N 26 
A1L1R C09 N03 SING N N 27 
A1L1R C09 C08 SING Y N 28 
A1L1R C07 C08 DOUB Y N 29 
A1L1R N03 C10 SING N N 30 
A1L1R C12 N04 SING N N 31 
A1L1R C11 C10 SING N N 32 
A1L1R C11 N04 SING N N 33 
A1L1R C10 O01 DOUB N N 34 
A1L1R C12 H11 SING N N 35 
A1L1R C12 H12 SING N N 36 
A1L1R C16 H15 SING N N 37 
A1L1R C11 H08 SING N N 38 
A1L1R C11 H07 SING N N 39 
A1L1R C04 H03 SING N N 40 
A1L1R C03 H02 SING N N 41 
A1L1R C08 H05 SING N N 42 
A1L1R C07 H04 SING N N 43 
A1L1R C01 H32 SING N N 44 
A1L1R C01 H31 SING N N 45 
A1L1R C01 H33 SING N N 46 
A1L1R N03 H06 SING N N 47 
A1L1R N04 H09 SING N N 48 
A1L1R N05 H13 SING N N 49 
A1L1R C15 H14 SING N N 50 
A1L1R C20 H17 SING N N 51 
A1L1R C19 H16 SING N N 52 
A1L1R C22 H42 SING N N 53 
A1L1R C22 H41 SING N N 54 
A1L1R C22 H43 SING N N 55 
# 
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 
A1L1R InChI            InChI                1.06  "InChI=1S/C22H21N7O2/c1-13-3-5-15-7-9-17(28-21(15)24-13)26-19(30)11-23-12-20(31)27-18-10-8-16-6-4-14(2)25-22(16)29-18/h3-10,23H,11-12H2,1-2H3,(H,24,26,28,30)(H,25,27,29,31)" 
A1L1R InChIKey         InChI                1.06  MZXAMJKGPGUUGY-UHFFFAOYSA-N                                                                                                                                                   
A1L1R SMILES_CANONICAL CACTVS               3.385 "Cc1ccc2ccc(NC(=O)CNCC(=O)Nc3ccc4ccc(C)nc4n3)nc2n1"                                                                                                                           
A1L1R SMILES           CACTVS               3.385 "Cc1ccc2ccc(NC(=O)CNCC(=O)Nc3ccc4ccc(C)nc4n3)nc2n1"                                                                                                                           
A1L1R SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1ccc2ccc(nc2n1)NC(=O)CNCC(=O)Nc3ccc4ccc(nc4n3)C"                                                                                                                           
A1L1R SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1ccc2ccc(nc2n1)NC(=O)CNCC(=O)Nc3ccc4ccc(nc4n3)C"                                                                                                                           
# 
_pdbx_chem_comp_identifier.comp_id           A1L1R 
_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)-2-[[2-[(7-methyl-1,8-naphthyridin-2-yl)amino]-2-oxidanylidene-ethyl]amino]ethanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1L1R "Create component" 2024-05-09 PDBJ 
A1L1R "Initial release"  2025-04-30 RCSB 
# 
