data_A1I93
# 
_chem_comp.id                                    A1I93 
_chem_comp.name                                  "5-(methylamino)benzo[c][2,6]naphthyridine-8-carboxylic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H11 N3 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-04-07 
_chem_comp.pdbx_modified_date                    2025-07-25 
_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                        253.256 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1I93 
_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        9QSV 
_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 
A1I93 C10 C1  C 0 1 Y N N N N N 44.385 5.180 -3.972 -0.024 0.786  0.001  C10 A1I93 1  
A1I93 C13 C2  C 0 1 Y N N N N N 43.408 6.940 -0.777 3.678  0.245  0.000  C13 A1I93 2  
A1I93 C17 C3  C 0 1 N N N N N N 46.380 2.440 -6.693 -4.178 -0.121 0.000  C17 A1I93 3  
A1I93 C01 C4  C 0 1 N N N N N N 46.100 3.736 0.671  2.066  -3.820 -0.001 C01 A1I93 4  
A1I93 C03 C5  C 0 1 Y N N N N N 45.091 5.072 -1.249 1.756  -1.374 -0.000 C03 A1I93 5  
A1I93 C05 C6  C 0 1 Y N N N N N 45.336 4.299 -3.495 -0.439 -0.566 0.000  C05 A1I93 6  
A1I93 C06 C7  C 0 1 Y N N N N N 46.003 3.400 -4.381 -1.810 -0.854 0.000  C06 A1I93 7  
A1I93 C07 C8  C 0 1 Y N N N N N 45.709 3.401 -5.725 -2.733 0.183  0.001  C07 A1I93 8  
A1I93 C08 C9  C 0 1 Y N N N N N 44.757 4.281 -6.208 -2.302 1.517  0.001  C08 A1I93 9  
A1I93 C09 C10 C 0 1 Y N N N N N 44.081 5.179 -5.368 -0.971 1.812  -0.005 C09 A1I93 10 
A1I93 C11 C11 C 0 1 Y N N N N N 43.730 6.085 -3.017 1.412  1.078  0.001  C11 A1I93 11 
A1I93 C12 C12 C 0 1 Y N N N N N 44.068 6.038 -1.688 2.306  -0.019 0.001  C12 A1I93 12 
A1I93 C14 C13 C 0 1 Y N N N N N 42.451 7.836 -1.296 4.093  1.549  -0.000 C14 A1I93 13 
A1I93 C16 C14 C 0 1 Y N N N N N 42.744 7.026 -3.435 1.928  2.371  0.001  C16 A1I93 14 
A1I93 N02 N1  N 0 1 N N N N N N 45.508 4.938 0.111  2.610  -2.460 -0.000 N02 A1I93 15 
A1I93 N04 N2  N 0 1 Y N N N N N 45.692 4.236 -2.135 0.459  -1.568 0.001  N04 A1I93 16 
A1I93 N15 N3  N 0 1 Y N N N N N 42.129 7.869 -2.587 3.233  2.554  0.000  N15 A1I93 17 
A1I93 O18 O1  O 0 1 N N N N N N 47.499 1.916 -6.412 -5.078 0.882  0.000  O18 A1I93 18 
A1I93 O19 O2  O 0 1 N N N N N N 45.727 2.197 -7.745 -4.556 -1.276 -0.001 O19 A1I93 19 
A1I93 H1  H1  H 0 1 N N N N N N 43.641 6.930 0.277  4.395  -0.562 0.001  H1  A1I93 20 
A1I93 H2  H2  H 0 1 N N N N N N 46.328 3.900 1.735  1.454  -3.967 0.889  H2  A1I93 21 
A1I93 H3  H3  H 0 1 N N N N N N 45.393 2.899 0.572  1.455  -3.967 -0.891 H3  A1I93 22 
A1I93 H4  H4  H 0 1 N N N N N N 47.028 3.498 0.130  2.885  -4.539 -0.001 H4  A1I93 23 
A1I93 H5  H5  H 0 1 N N N N N N 46.743 2.715 -3.994 -2.148 -1.880 -0.000 H5  A1I93 24 
A1I93 H6  H6  H 0 1 N N N N N N 44.527 4.277 -7.263 -3.029 2.316  0.001  H6  A1I93 25 
A1I93 H7  H7  H 0 1 N N N N N N 43.343 5.858 -5.770 -0.649 2.843  -0.004 H7  A1I93 26 
A1I93 H8  H8  H 0 1 N N N N N N 41.961 8.521 -0.620 5.151  1.764  -0.001 H8  A1I93 27 
A1I93 H9  H9  H 0 1 N N N N N N 42.479 7.064 -4.481 1.262  3.221  0.001  H9  A1I93 28 
A1I93 H10 H10 H 0 1 N N N N N N 46.179 5.664 0.260  3.570  -2.322 0.001  H10 A1I93 29 
A1I93 H11 H11 H 0 1 N N N N N N 47.756 1.325 -7.109 -6.012 0.633  0.000  H11 A1I93 30 
# 
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 
A1I93 O19 C17 DOUB N N 1  
A1I93 C17 O18 SING N N 2  
A1I93 C17 C07 SING N N 3  
A1I93 C08 C07 DOUB Y N 4  
A1I93 C08 C09 SING Y N 5  
A1I93 C07 C06 SING Y N 6  
A1I93 C09 C10 DOUB Y N 7  
A1I93 C06 C05 DOUB Y N 8  
A1I93 C10 C05 SING Y N 9  
A1I93 C10 C11 SING Y N 10 
A1I93 C05 N04 SING Y N 11 
A1I93 C16 C11 DOUB Y N 12 
A1I93 C16 N15 SING Y N 13 
A1I93 C11 C12 SING Y N 14 
A1I93 N15 C14 DOUB Y N 15 
A1I93 N04 C03 DOUB Y N 16 
A1I93 C12 C03 SING Y N 17 
A1I93 C12 C13 DOUB Y N 18 
A1I93 C14 C13 SING Y N 19 
A1I93 C03 N02 SING N N 20 
A1I93 N02 C01 SING N N 21 
A1I93 C13 H1  SING N N 22 
A1I93 C01 H2  SING N N 23 
A1I93 C01 H3  SING N N 24 
A1I93 C01 H4  SING N N 25 
A1I93 C06 H5  SING N N 26 
A1I93 C08 H6  SING N N 27 
A1I93 C09 H7  SING N N 28 
A1I93 C14 H8  SING N N 29 
A1I93 C16 H9  SING N N 30 
A1I93 N02 H10 SING N N 31 
A1I93 O18 H11 SING N N 32 
# 
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 
A1I93 InChI            InChI                1.06  "InChI=1S/C14H11N3O2/c1-15-13-10-4-5-16-7-11(10)9-3-2-8(14(18)19)6-12(9)17-13/h2-7H,1H3,(H,15,17)(H,18,19)" 
A1I93 InChIKey         InChI                1.06  UUFGCPLCMABNIX-UHFFFAOYSA-N                                                                                 
A1I93 SMILES_CANONICAL CACTVS               3.385 "CNc1nc2cc(ccc2c3cnccc13)C(O)=O"                                                                            
A1I93 SMILES           CACTVS               3.385 "CNc1nc2cc(ccc2c3cnccc13)C(O)=O"                                                                            
A1I93 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CNc1c2ccncc2c3ccc(cc3n1)C(=O)O"                                                                            
A1I93 SMILES           "OpenEye OEToolkits" 2.0.7 "CNc1c2ccncc2c3ccc(cc3n1)C(=O)O"                                                                            
# 
_pdbx_chem_comp_identifier.comp_id           A1I93 
_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        "5-(methylamino)benzo[c][2,6]naphthyridine-8-carboxylic acid" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1I93 "Create component" 2025-04-07 PDBE 
A1I93 "Initial release"  2025-07-30 RCSB 
# 
