data_A1IKB
# 
_chem_comp.id                                    A1IKB 
_chem_comp.name                                  "5-[[8-(oxidanylamino)-8-oxidanylidene-octyl]amino]benzo[c][2,6]naphthyridine-8-carboxylic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C21 H24 N4 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "5-[[8-(hydroxyamino)-8-oxooctyl]amino]benzo[c][2,6]naphthyridine-8-carboxylic acid" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-08-06 
_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                        396.440 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IKB 
_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        9GCW 
_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 
A1IKB C02  C1  C 0 1 N N N N N N 13.131 -2.244 18.800 -9.097  0.477  0.003  C02  A1IKB 1  
A1IKB C03  C2  C 0 1 N N N N N N 14.573 -2.360 19.313 -7.720  1.087  0.000  C03  A1IKB 2  
A1IKB C04  C3  C 0 1 N N N N N N 15.247 -0.999 19.541 -6.669  -0.025 0.002  C04  A1IKB 3  
A1IKB C05  C4  C 0 1 N N N N N N 16.748 -0.986 19.190 -5.270  0.594  -0.000 C05  A1IKB 4  
A1IKB C06  C5  C 0 1 N N N N N N 17.398 0.393  19.422 -4.220  -0.518 0.002  C06  A1IKB 5  
A1IKB C07  C6  C 0 1 N N N N N N 18.518 0.726  18.416 -2.821  0.101  -0.001 C07  A1IKB 6  
A1IKB C08  C7  C 0 1 N N N N N N 18.958 2.205  18.487 -1.770  -1.011 0.001  C08  A1IKB 7  
A1IKB C09  C8  C 0 1 N N N N N N 19.528 2.754  17.160 -0.371  -0.392 -0.002 C09  A1IKB 8  
A1IKB C11  C9  C 0 1 Y N N N N N 18.374 3.931  15.242 1.979   -1.138 -0.002 C11  A1IKB 9  
A1IKB C13  C10 C 0 1 Y N N N N N 18.774 3.176  13.061 3.634   0.515  -0.001 C13  A1IKB 10 
A1IKB C14  C11 C 0 1 Y N N N N N 19.474 2.313  12.197 3.948   1.880  0.001  C14  A1IKB 11 
A1IKB C15  C12 C 0 1 Y N N N N N 19.226 2.377  10.833 5.276   2.283  -0.000 C15  A1IKB 12 
A1IKB C16  C13 C 0 1 N N N N N N 19.952 1.434  9.888  5.607   3.722  0.003  C16  A1IKB 13 
A1IKB C19  C14 C 0 1 Y N N N N N 18.286 3.278  10.319 6.307   1.331  -0.004 C19  A1IKB 14 
A1IKB C20  C15 C 0 1 Y N N N N N 17.590 4.122  11.179 6.016   -0.000 -0.007 C20  A1IKB 15 
A1IKB C21  C16 C 0 1 Y N N N N N 17.849 4.069  12.563 4.687   -0.429 -0.005 C21  A1IKB 16 
A1IKB C22  C17 C 0 1 Y N N N N N 17.141 4.940  13.461 4.348   -1.855 -0.002 C22  A1IKB 17 
A1IKB C23  C18 C 0 1 Y N N N N N 16.188 5.862  12.985 5.305   -2.868 -0.004 C23  A1IKB 18 
A1IKB C25  C19 C 0 1 Y N N N N N 15.789 6.603  15.148 3.649   -4.486 0.007  C25  A1IKB 19 
A1IKB C26  C20 C 0 1 Y N N N N N 16.716 5.716  15.684 2.641   -3.562 0.005  C26  A1IKB 20 
A1IKB C27  C21 C 0 1 Y N N N N N 17.414 4.864  14.812 2.978   -2.206 0.000  C27  A1IKB 21 
A1IKB N10  N1  N 0 1 N N N N N N 18.668 3.833  16.673 0.635   -1.457 0.000  N10  A1IKB 22 
A1IKB N12  N2  N 0 1 Y N N N N N 19.012 3.133  14.390 2.348   0.120  0.000  N12  A1IKB 23 
A1IKB N24  N3  N 0 1 Y N N N N N 15.557 6.654  13.843 4.923   -4.128 -0.001 N24  A1IKB 24 
A1IKB N28  N4  N 0 1 N N N N N N 12.431 -0.966 18.806 -10.186 1.271  -0.004 N28  A1IKB 25 
A1IKB O01  O1  O 0 1 N N N N N N 12.572 -3.205 18.391 -9.227  -0.729 0.006  O01  A1IKB 26 
A1IKB O17  O2  O 0 1 N N N N N N 20.975 0.801  10.258 4.718   4.550  0.007  O17  A1IKB 27 
A1IKB O18  O3  O 0 1 N N N N N N 19.471 1.271  8.735  6.895   4.117  0.001  O18  A1IKB 28 
A1IKB O29  O4  O 0 1 N N N N N N 11.106 -0.883 18.332 -11.481 0.698  -0.007 O29  A1IKB 29 
A1IKB H032 H1  H 0 0 N N N N N N 15.163 -2.922 18.574 -7.596  1.702  -0.891 H032 A1IKB 30 
A1IKB H031 H2  H 0 0 N N N N N N 14.561 -2.908 20.267 -7.595  1.706  0.889  H031 A1IKB 31 
A1IKB H042 H3  H 0 0 N N N N N N 14.738 -0.250 18.917 -6.793  -0.640 0.894  H042 A1IKB 32 
A1IKB H041 H4  H 0 0 N N N N N N 15.136 -0.729 20.602 -6.794  -0.645 -0.886 H041 A1IKB 33 
A1IKB H051 H5  H 0 0 N N N N N N 17.263 -1.729 19.817 -5.147  1.209  -0.892 H051 A1IKB 34 
A1IKB H052 H6  H 0 0 N N N N N N 16.865 -1.257 18.130 -5.145  1.213  0.888  H052 A1IKB 35 
A1IKB H062 H7  H 0 0 N N N N N N 16.617 1.163  19.340 -4.343  -1.133 0.893  H062 A1IKB 36 
A1IKB H061 H8  H 0 0 N N N N N N 17.825 0.410  20.436 -4.345  -1.138 -0.887 H061 A1IKB 37 
A1IKB H071 H9  H 0 0 N N N N N N 19.388 0.089  18.633 -2.697  0.716  -0.893 H071 A1IKB 38 
A1IKB H072 H10 H 0 0 N N N N N N 18.153 0.515  17.400 -2.696  0.720  0.887  H072 A1IKB 39 
A1IKB H082 H11 H 0 0 N N N N N N 18.085 2.813  18.766 -1.894  -1.626 0.893  H082 A1IKB 40 
A1IKB H081 H12 H 0 0 N N N N N N 19.733 2.299  19.262 -1.895  -1.630 -0.887 H081 A1IKB 41 
A1IKB H091 H13 H 0 0 N N N N N N 20.544 3.142  17.329 -0.248  0.223  -0.893 H091 A1IKB 42 
A1IKB H092 H14 H 0 0 N N N N N N 19.563 1.947  16.413 -0.247  0.228  0.887  H092 A1IKB 43 
A1IKB H141 H15 H 0 0 N N N N N N 20.194 1.611  12.590 3.159   2.618  0.004  H141 A1IKB 44 
A1IKB H191 H16 H 0 0 N N N N N N 18.101 3.318  9.256  7.337   1.656  -0.006 H191 A1IKB 45 
A1IKB H201 H17 H 0 0 N N N N N N 16.857 4.812  10.789 6.816   -0.726 -0.009 H201 A1IKB 46 
A1IKB H231 H18 H 0 0 N N N N N N 15.972 5.924  11.929 6.356   -2.621 -0.010 H231 A1IKB 47 
A1IKB H251 H19 H 0 0 N N N N N N 15.247 7.264  15.808 3.399   -5.537 0.010  H251 A1IKB 48 
A1IKB H261 H20 H 0 0 N N N N N N 16.896 5.683  16.748 1.607   -3.873 0.011  H261 A1IKB 49 
A1IKB H101 H21 H 0 0 N N N N N N 17.791 3.741  17.144 0.357   -2.386 0.003  H101 A1IKB 50 
A1IKB H281 H22 H 0 0 N N N N N N 12.891 -0.146 19.147 -10.083 2.236  -0.006 H281 A1IKB 51 
A1IKB H1   H23 H 0 1 N N N N N N 19.994 0.635  8.260  7.062   5.070  0.004  H1   A1IKB 52 
A1IKB H291 H24 H 0 0 N N N N N N 10.817 -1.742 18.046 -12.198 1.346  -0.012 H291 A1IKB 53 
# 
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 
A1IKB C02 O01  DOUB N N 1  
A1IKB C04 C03  SING N N 2  
A1IKB C05 C04  SING N N 3  
A1IKB C06 C05  SING N N 4  
A1IKB C07 C06  SING N N 5  
A1IKB C08 C07  SING N N 6  
A1IKB C09 C08  SING N N 7  
A1IKB N10 C09  SING N N 8  
A1IKB C11 N10  SING N N 9  
A1IKB N12 C11  DOUB Y N 10 
A1IKB C13 N12  SING Y N 11 
A1IKB C14 C13  SING Y N 12 
A1IKB C15 C14  DOUB Y N 13 
A1IKB O17 C16  DOUB N N 14 
A1IKB O18 C16  SING N N 15 
A1IKB C16 C15  SING N N 16 
A1IKB C19 C15  SING Y N 17 
A1IKB C20 C19  DOUB Y N 18 
A1IKB C21 C20  SING Y N 19 
A1IKB C22 C21  SING Y N 20 
A1IKB C23 C22  SING Y N 21 
A1IKB N24 C23  DOUB Y N 22 
A1IKB C25 N24  SING Y N 23 
A1IKB C26 C25  DOUB Y N 24 
A1IKB C27 C26  SING Y N 25 
A1IKB C03 C02  SING N N 26 
A1IKB N28 C02  SING N N 27 
A1IKB O29 N28  SING N N 28 
A1IKB C11 C27  SING Y N 29 
A1IKB C13 C21  DOUB Y N 30 
A1IKB C22 C27  DOUB Y N 31 
A1IKB C03 H032 SING N N 32 
A1IKB C03 H031 SING N N 33 
A1IKB C04 H042 SING N N 34 
A1IKB C04 H041 SING N N 35 
A1IKB C05 H051 SING N N 36 
A1IKB C05 H052 SING N N 37 
A1IKB C06 H062 SING N N 38 
A1IKB C06 H061 SING N N 39 
A1IKB C07 H071 SING N N 40 
A1IKB C07 H072 SING N N 41 
A1IKB C08 H082 SING N N 42 
A1IKB C08 H081 SING N N 43 
A1IKB C09 H091 SING N N 44 
A1IKB C09 H092 SING N N 45 
A1IKB C14 H141 SING N N 46 
A1IKB C19 H191 SING N N 47 
A1IKB C20 H201 SING N N 48 
A1IKB C23 H231 SING N N 49 
A1IKB C25 H251 SING N N 50 
A1IKB C26 H261 SING N N 51 
A1IKB N10 H101 SING N N 52 
A1IKB N28 H281 SING N N 53 
A1IKB O18 H1   SING N N 54 
A1IKB O29 H291 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 
A1IKB InChI            InChI                1.06  "InChI=1S/C21H24N4O4/c26-19(25-29)6-4-2-1-3-5-10-23-20-16-9-11-22-13-17(16)15-8-7-14(21(27)28)12-18(15)24-20/h7-9,11-13,29H,1-6,10H2,(H,23,24)(H,25,26)(H,27,28)" 
A1IKB InChIKey         InChI                1.06  RLZROBMWZRHTER-UHFFFAOYSA-N                                                                                                                                       
A1IKB SMILES_CANONICAL CACTVS               3.385 "ONC(=O)CCCCCCCNc1nc2cc(ccc2c3cnccc13)C(O)=O"                                                                                                                     
A1IKB SMILES           CACTVS               3.385 "ONC(=O)CCCCCCCNc1nc2cc(ccc2c3cnccc13)C(O)=O"                                                                                                                     
A1IKB SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc2c(cc1C(=O)O)nc(c3c2cncc3)NCCCCCCCC(=O)NO"                                                                                                                   
A1IKB SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc2c(cc1C(=O)O)nc(c3c2cncc3)NCCCCCCCC(=O)NO"                                                                                                                   
# 
_pdbx_chem_comp_identifier.comp_id           A1IKB 
_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-[[8-(oxidanylamino)-8-oxidanylidene-octyl]amino]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 
A1IKB "Create component" 2024-08-06 PDBE 
A1IKB "Initial release"  2025-07-30 RCSB 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1IKB 
_pdbx_chem_comp_synonyms.name         "5-[[8-(hydroxyamino)-8-oxooctyl]amino]benzo[c][2,6]naphthyridine-8-carboxylic acid" 
_pdbx_chem_comp_synonyms.provenance   PUBCHEM 
_pdbx_chem_comp_synonyms.type         ? 
# 
