data_A1EOB
# 
_chem_comp.id                                    A1EOB 
_chem_comp.name                                  "2-(4-methyl-1,4-diazepan-1-yl)-~{N}-[(5-methylpyrazin-2-yl)methyl]-5-oxidanylidene-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C27 H27 N7 O2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-03-28 
_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                        513.614 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ? 
_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        9U52 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBC 
_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 
A1EOB C21 C1  C 0 1 N N N N N N 164.198 20.258 -101.287 8.948  3.377  0.264  C21 A1EOB 1  
A1EOB C19 C2  C 0 1 Y N N N N N 163.961 19.938 -99.810  7.990  2.220  0.151  C19 A1EOB 2  
A1EOB N5  N1  N 0 1 Y N N N N N 163.531 18.699 -99.445  7.635  1.548  1.232  N5  A1EOB 3  
A1EOB C18 C3  C 0 1 Y N N N N N 163.498 18.463 -98.117  6.795  0.533  1.134  C18 A1EOB 4  
A1EOB C17 C4  C 0 1 Y N N N N N 163.845 19.406 -97.159  6.287  0.173  -0.102 C17 A1EOB 5  
A1EOB N4  N2  N 0 1 Y N N N N N 164.174 20.675 -97.520  6.642  0.844  -1.183 N4  A1EOB 6  
A1EOB C20 C5  C 0 1 Y N N N N N 164.181 20.911 -98.840  7.478  1.863  -1.084 C20 A1EOB 7  
A1EOB C16 C6  C 0 1 N N N N N N 163.895 19.067 -95.667  5.329  -0.985 -0.214 C16 A1EOB 8  
A1EOB N3  N3  N 0 1 N N N N N N 165.120 18.306 -95.334  3.953  -0.485 -0.184 N3  A1EOB 9  
A1EOB C15 C7  C 0 1 N N N N N N 166.023 18.796 -94.332  2.921  -1.347 -0.271 C15 A1EOB 10 
A1EOB O2  O1  O 0 1 N N N N N N 165.863 19.923 -93.865  3.131  -2.530 -0.467 O2  A1EOB 11 
A1EOB C8  C8  C 0 1 N N N N N N 167.164 17.917 -93.855  1.546  -0.861 -0.130 C8  A1EOB 12 
A1EOB C9  C9  C 0 1 N N N N N N 167.261 16.505 -94.321  1.290  0.531  -0.034 C9  A1EOB 13 
A1EOB O1  O2  O 0 1 N N N N N N 166.570 15.979 -95.192  2.196  1.348  -0.065 O1  A1EOB 14 
A1EOB C10 C10 C 0 1 Y N N N N N 168.325 15.701 -93.607  -0.115 0.947  0.106  C10 A1EOB 15 
A1EOB C11 C11 C 0 1 Y N N N N N 168.494 14.377 -93.977  -0.456 2.303  0.207  C11 A1EOB 16 
A1EOB C12 C12 C 0 1 Y N N N N N 169.432 13.612 -93.311  -1.779 2.628  0.334  C12 A1EOB 17 
A1EOB C13 C13 C 0 1 Y N N N N N 170.271 14.246 -92.407  -2.736 1.612  0.359  C13 A1EOB 18 
A1EOB N2  N4  N 0 1 Y N N N N N 170.173 15.535 -92.069  -2.390 0.338  0.262  N2  A1EOB 19 
A1EOB C14 C14 C 0 1 Y N N N N N 169.183 16.275 -92.652  -1.119 -0.025 0.137  C14 A1EOB 20 
A1EOB N1  N5  N 0 1 N N N N N N 169.079 17.666 -92.380  -0.812 -1.387 0.038  N1  A1EOB 21 
A1EOB C7  C15 C 0 1 N N N N N N 168.054 18.409 -92.987  0.480  -1.769 -0.096 C7  A1EOB 22 
A1EOB S1  S1  S 0 1 N N N N N N 168.105 20.113 -92.391  0.491  -3.538 -0.201 S1  A1EOB 23 
A1EOB C4  C16 C 0 1 Y N N N N N 169.610 19.765 -91.466  -1.263 -3.703 -0.067 C4  A1EOB 24 
A1EOB C5  C17 C 0 1 Y N N N N N 169.954 18.421 -91.503  -1.765 -2.414 0.062  C5  A1EOB 25 
A1EOB C6  C18 C 0 1 Y N N N N N 171.023 17.948 -90.753  -3.155 -2.262 0.186  C6  A1EOB 26 
A1EOB C1  C19 C 0 1 Y N N N N N 171.738 18.825 -89.944  -3.980 -3.362 0.195  C1  A1EOB 27 
A1EOB C2  C20 C 0 1 Y N N N N N 171.319 20.145 -89.816  -3.460 -4.641 0.084  C2  A1EOB 28 
A1EOB C3  C21 C 0 1 Y N N N N N 170.315 20.640 -90.642  -2.098 -4.810 -0.065 C3  A1EOB 29 
A1EOB N6  N6  N 0 1 N N N N N N 171.284 13.446 -91.784  -4.075 1.943  0.488  N6  A1EOB 30 
A1EOB C26 C22 C 0 1 N N N N N N 171.089 12.016 -91.930  -4.914 0.729  0.589  C26 A1EOB 31 
A1EOB C25 C23 C 0 1 N N N N N N 171.990 11.063 -91.147  -6.171 1.079  1.346  C25 A1EOB 32 
A1EOB C24 C24 C 0 1 N N N N N N 171.915 10.972 -89.637  -7.314 1.494  0.406  C24 A1EOB 33 
A1EOB N7  N7  N 0 1 N N N N N N 172.546 12.119 -88.905  -6.851 2.366  -0.698 N7  A1EOB 34 
A1EOB C27 C25 C 0 1 N N N N N N 173.675 11.618 -88.097  -7.989 2.975  -1.400 C27 A1EOB 35 
A1EOB C23 C26 C 0 1 N N N N N N 173.048 13.227 -89.766  -5.897 3.371  -0.288 C23 A1EOB 36 
A1EOB C22 C27 C 0 1 N N N N N N 171.969 13.993 -90.596  -4.472 2.829  -0.521 C22 A1EOB 37 
A1EOB H13 H1  H 0 1 N N N N N N 163.969 19.371 -101.896 9.970  3.015  0.153  H13 A1EOB 38 
A1EOB H14 H2  H 0 1 N N N N N N 163.545 21.090 -101.591 8.733  4.104  -0.520 H14 A1EOB 39 
A1EOB H12 H3  H 0 1 N N N N N N 165.250 20.544 -101.436 8.834  3.850  1.239  H12 A1EOB 40 
A1EOB H11 H4  H 0 1 N N N N N N 163.184 17.486 -97.780  6.504  -0.015 2.018  H11 A1EOB 41 
A1EOB H10 H5  H 0 1 N N N N N N 164.370 21.921 -99.172  7.765  2.414  -1.967 H10 A1EOB 42 
A1EOB H9  H6  H 0 1 N N N N N N 163.883 20.001 -95.086  5.504  -1.512 -1.152 H9  A1EOB 43 
A1EOB H8  H7  H 0 1 N N N N N N 163.014 18.462 -95.406  5.486  -1.668 0.621  H8  A1EOB 44 
A1EOB H7  H8  H 0 1 N N N N N N 165.319 17.448 -95.808  3.784  0.467  -0.102 H7  A1EOB 45 
A1EOB H6  H10 H 0 1 N N N N N N 167.902 13.950 -94.773  0.305  3.070  0.185  H6  A1EOB 46 
A1EOB H5  H11 H 0 1 N N N N N N 169.510 12.550 -93.489  -2.081 3.661  0.415  H5  A1EOB 47 
A1EOB H4  H12 H 0 1 N N N N N N 171.298 16.904 -90.798  -3.580 -1.273 0.275  H4  A1EOB 48 
A1EOB H1  H13 H 0 1 N N N N N N 172.616 18.482 -89.417  -5.048 -3.227 0.291  H1  A1EOB 49 
A1EOB H2  H14 H 0 1 N N N N N N 171.773 20.786 -89.075  -4.117 -5.498 0.093  H2  A1EOB 50 
A1EOB H3  H15 H 0 1 N N N N N N 170.084 21.695 -90.645  -1.682 -5.803 -0.157 H3  A1EOB 51 
A1EOB H24 H16 H 0 1 N N N N N N 170.053 11.800 -91.630  -5.173 0.379  -0.410 H24 A1EOB 52 
A1EOB H23 H17 H 0 1 N N N N N N 171.219 11.780 -92.996  -4.369 -0.049 1.124  H23 A1EOB 53 
A1EOB H21 H18 H 0 1 N N N N N N 171.783 10.053 -91.530  -6.487 0.213  1.927  H21 A1EOB 54 
A1EOB H22 H19 H 0 1 N N N N N N 173.026 11.343 -91.391  -5.957 1.902  2.028  H22 A1EOB 55 
A1EOB H19 H20 H 0 1 N N N N N N 170.854 10.925 -89.349  -7.766 0.597  -0.018 H19 A1EOB 56 
A1EOB H20 H21 H 0 1 N N N N N N 172.421 10.047 -89.325  -8.069 2.028  0.984  H20 A1EOB 57 
A1EOB H25 H23 H 0 1 N N N N N N 173.329 10.797 -87.451  -8.568 3.576  -0.700 H25 A1EOB 58 
A1EOB H26 H24 H 0 1 N N N N N N 174.468 11.250 -88.764  -7.621 3.610  -2.206 H26 A1EOB 59 
A1EOB H27 H25 H 0 1 N N N N N N 174.070 12.434 -87.473  -8.622 2.191  -1.816 H27 A1EOB 60 
A1EOB H18 H26 H 0 1 N N N N N N 173.776 12.801 -90.472  -6.044 4.276  -0.878 H18 A1EOB 61 
A1EOB H17 H27 H 0 1 N N N N N N 173.552 13.957 -89.115  -6.035 3.597  0.769  H17 A1EOB 62 
A1EOB H15 H28 H 0 1 N N N N N N 172.459 14.917 -90.936  -3.775 3.667  -0.551 H15 A1EOB 63 
A1EOB H16 H29 H 0 1 N N N N N N 171.170 14.243 -89.883  -4.442 2.311  -1.479 H16 A1EOB 64 
# 
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 
A1EOB C21 C19 SING N N 1  
A1EOB C19 N5  DOUB Y N 2  
A1EOB C19 C20 SING Y N 3  
A1EOB N5  C18 SING Y N 4  
A1EOB C20 N4  DOUB Y N 5  
A1EOB C18 C17 DOUB Y N 6  
A1EOB N4  C17 SING Y N 7  
A1EOB C17 C16 SING N N 8  
A1EOB C16 N3  SING N N 9  
A1EOB N3  C15 SING N N 10 
A1EOB O1  C9  DOUB N N 11 
A1EOB C15 O2  DOUB N N 12 
A1EOB C15 C8  SING N N 13 
A1EOB C9  C8  SING N N 14 
A1EOB C9  C10 SING N N 15 
A1EOB C11 C10 SING Y N 16 
A1EOB C11 C12 DOUB Y N 17 
A1EOB C8  C7  DOUB N N 18 
A1EOB C10 C14 DOUB Y N 19 
A1EOB C12 C13 SING Y N 20 
A1EOB C7  S1  SING N N 21 
A1EOB C7  N1  SING N N 22 
A1EOB C14 N1  SING N N 23 
A1EOB C14 N2  SING Y N 24 
A1EOB C13 N2  DOUB Y N 25 
A1EOB C13 N6  SING N N 26 
A1EOB S1  C4  SING N N 27 
A1EOB N1  C5  SING N N 28 
A1EOB C26 N6  SING N N 29 
A1EOB C26 C25 SING N N 30 
A1EOB N6  C22 SING N N 31 
A1EOB C5  C4  DOUB Y N 32 
A1EOB C5  C6  SING Y N 33 
A1EOB C4  C3  SING Y N 34 
A1EOB C25 C24 SING N N 35 
A1EOB C6  C1  DOUB Y N 36 
A1EOB C3  C2  DOUB Y N 37 
A1EOB C22 C23 SING N N 38 
A1EOB C1  C2  SING Y N 39 
A1EOB C23 N7  SING N N 40 
A1EOB C24 N7  SING N N 41 
A1EOB N7  C27 SING N N 42 
A1EOB C21 H13 SING N N 43 
A1EOB C21 H14 SING N N 44 
A1EOB C21 H12 SING N N 45 
A1EOB C18 H11 SING N N 46 
A1EOB C20 H10 SING N N 47 
A1EOB C16 H9  SING N N 48 
A1EOB C16 H8  SING N N 49 
A1EOB N3  H7  SING N N 50 
A1EOB C11 H6  SING N N 51 
A1EOB C12 H5  SING N N 52 
A1EOB C6  H4  SING N N 53 
A1EOB C1  H1  SING N N 54 
A1EOB C2  H2  SING N N 55 
A1EOB C3  H3  SING N N 56 
A1EOB C26 H24 SING N N 57 
A1EOB C26 H23 SING N N 58 
A1EOB C25 H21 SING N N 59 
A1EOB C25 H22 SING N N 60 
A1EOB C24 H19 SING N N 61 
A1EOB C24 H20 SING N N 62 
A1EOB C27 H25 SING N N 63 
A1EOB C27 H26 SING N N 64 
A1EOB C27 H27 SING N N 65 
A1EOB C23 H18 SING N N 66 
A1EOB C23 H17 SING N N 67 
A1EOB C22 H15 SING N N 68 
A1EOB C22 H16 SING N N 69 
# 
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 
A1EOB InChI            InChI                1.06  "InChI=1S/C27H27N7O2S/c1-17-14-29-18(15-28-17)16-30-26(36)23-24(35)19-8-9-22(33-11-5-10-32(2)12-13-33)31-25(19)34-20-6-3-4-7-21(20)37-27(23)34/h3-4,6-9,14-15H,5,10-13,16H2,1-2H3,(H,30,36)" 
A1EOB InChIKey         InChI                1.06  XGPBJCHFROADCK-UHFFFAOYSA-N                                                                                                                                                                  
A1EOB SMILES_CANONICAL CACTVS               3.385 "CN1CCCN(CC1)c2ccc3C(=O)C(=C4Sc5ccccc5N4c3n2)C(=O)NCc6cnc(C)cn6"                                                                                                                             
A1EOB SMILES           CACTVS               3.385 "CN1CCCN(CC1)c2ccc3C(=O)C(=C4Sc5ccccc5N4c3n2)C(=O)NCc6cnc(C)cn6"                                                                                                                             
A1EOB SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1cnc(cn1)CNC(=O)C2=C3N(c4ccccc4S3)c5c(ccc(n5)N6CCCN(CC6)C)C2=O"                                                                                                                           
A1EOB SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1cnc(cn1)CNC(=O)C2=C3N(c4ccccc4S3)c5c(ccc(n5)N6CCCN(CC6)C)C2=O"                                                                                                                           
# 
_pdbx_chem_comp_identifier.comp_id           A1EOB 
_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        "2-(4-methyl-1,4-diazepan-1-yl)-~{N}-[(5-methylpyrazin-2-yl)methyl]-5-oxidanylidene-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-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 
A1EOB "Create component"   2025-03-28 PDBC 
A1EOB "Modify coordinates" 2025-10-13 PDBC 
A1EOB "Initial release"    2026-06-24 RCSB 
# 
