data_A1H5Q
# 
_chem_comp.id                                    A1H5Q 
_chem_comp.name                                  "6-[[2-[1-(6-methoxy-1,5-naphthyridin-4-yl)-1,2,3-triazol-4-yl]ethylamino]methyl]-4H-1,4-benzothiazin-3-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C22 H21 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                     2024-03-05 
_chem_comp.pdbx_modified_date                    2025-03-14 
_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                        447.513 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1H5Q 
_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        8S7O 
_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 
A1H5Q C10 C1  C 0 1 Y N N N N N 165.382 164.985 168.016 -5.104 1.140  -0.346 C10 A1H5Q 1  
A1H5Q N12 N1  N 0 1 Y N N N N N 164.660 165.415 170.299 -6.083 -0.995 0.119  N12 A1H5Q 2  
A1H5Q C15 C2  C 0 1 Y N N N N N 163.015 166.474 165.947 -1.668 0.361  -0.679 C15 A1H5Q 3  
A1H5Q C17 C3  C 0 1 N N N N N N 162.277 165.862 163.599 0.612  0.128  0.268  C17 A1H5Q 4  
A1H5Q C20 C4  C 0 1 Y N N N N N 162.515 165.965 159.906 4.305  0.234  0.889  C20 A1H5Q 5  
A1H5Q C21 C5  C 0 1 Y N N N N N 161.678 165.821 158.783 4.843  1.431  1.325  C21 A1H5Q 6  
A1H5Q C22 C6  C 0 1 Y N N N N N 162.223 165.454 157.550 6.173  1.719  1.083  C22 A1H5Q 7  
A1H5Q C26 C7  C 0 1 N N N N N N 166.745 165.022 157.085 8.528  -1.423 -0.697 C26 A1H5Q 8  
A1H5Q C01 C8  C 0 1 N N N N N N 162.717 166.343 171.709 -5.594 -3.578 0.465  C01 A1H5Q 9  
A1H5Q C03 C9  C 0 1 Y N N N N N 164.821 165.341 171.607 -7.122 -1.762 0.375  C03 A1H5Q 10 
A1H5Q C04 C10 C 0 1 Y N N N N N 165.936 164.730 172.178 -8.416 -1.234 0.458  C04 A1H5Q 11 
A1H5Q C05 C11 C 0 1 Y N N N N N 166.893 164.190 171.329 -8.620 0.100  0.272  C05 A1H5Q 12 
A1H5Q C06 C12 C 0 1 Y N N N N N 166.686 164.286 169.919 -7.503 0.917  -0.001 C06 A1H5Q 13 
A1H5Q C08 C13 C 0 1 Y N N N N N 167.482 163.817 167.763 -6.612 3.002  -0.448 C08 A1H5Q 14 
A1H5Q C09 C14 C 0 1 Y N N N N N 166.364 164.431 167.197 -5.321 2.492  -0.533 C09 A1H5Q 15 
A1H5Q C11 C15 C 0 1 Y N N N N N 165.571 164.899 169.435 -6.223 0.319  -0.071 C11 A1H5Q 16 
A1H5Q C14 C16 C 0 1 Y N N N N N 164.249 165.888 166.176 -2.662 1.273  -0.689 C14 A1H5Q 17 
A1H5Q C16 C17 C 0 1 N N N N N N 162.519 166.993 164.599 -0.208 0.655  -0.911 C16 A1H5Q 18 
A1H5Q C19 C18 C 0 1 N N N N N N 161.913 166.365 161.251 2.855  -0.078 1.157  C19 A1H5Q 19 
A1H5Q C23 C19 C 0 1 Y N N N N N 163.598 165.229 157.433 6.965  0.807  0.404  C23 A1H5Q 20 
A1H5Q C25 C20 C 0 1 N N N N N N 165.933 165.169 155.793 9.401  -0.499 0.107  C25 A1H5Q 21 
A1H5Q C29 C21 C 0 1 Y N N N N N 164.436 165.369 158.547 6.428  -0.401 -0.041 C29 A1H5Q 22 
A1H5Q C30 C22 C 0 1 Y N N N N N 163.887 165.740 159.787 5.088  -0.676 0.206  C30 A1H5Q 23 
A1H5Q N07 N2  N 0 1 Y N N N N N 167.620 163.758 169.081 -7.642 2.231  -0.192 N07 A1H5Q 24 
A1H5Q N13 N3  N 0 1 Y N N N N N 164.329 165.567 167.455 -3.818 0.598  -0.432 N13 A1H5Q 25 
A1H5Q N18 N4  N 0 1 N N N N N N 162.891 166.175 162.314 2.035  0.415  0.042  N18 A1H5Q 26 
A1H5Q N28 N5  N 0 1 N N N N N N 165.998 165.121 158.431 7.201  -1.331 -0.734 N28 A1H5Q 27 
A1H5Q N31 N6  N 0 1 Y N N N N N 162.358 166.506 167.093 -2.184 -0.842 -0.424 N31 A1H5Q 28 
A1H5Q N32 N7  N 0 1 Y N N N N N 163.157 165.947 168.046 -3.459 -0.748 -0.270 N32 A1H5Q 29 
A1H5Q O02 O1  O 0 1 N N N N N N 163.834 165.898 172.419 -6.934 -3.092 0.561  O02 A1H5Q 30 
A1H5Q O27 O2  O 0 1 N N N N N N 167.912 164.837 157.052 9.062  -2.298 -1.345 O27 A1H5Q 31 
A1H5Q S24 S1  S 0 1 N N N N N N 164.280 164.776 155.909 8.666  1.163  0.099  S24 A1H5Q 32 
A1H5Q H1  H1  H 0 1 N N N N N N 161.194 165.728 163.459 0.285  0.617  1.186  H1  A1H5Q 33 
A1H5Q H2  H2  H 0 1 N N N N N N 162.714 164.932 163.992 0.468  -0.948 0.359  H2  A1H5Q 34 
A1H5Q H3  H3  H 0 1 N N N N N N 160.616 165.994 158.875 4.223  2.141  1.854  H3  A1H5Q 35 
A1H5Q H4  H4  H 0 1 N N N N N N 161.582 165.344 156.687 6.594  2.654  1.422  H4  A1H5Q 36 
A1H5Q H5  H5  H 0 1 N N N N N N 161.983 166.768 172.409 -5.200 -3.363 -0.529 H5  A1H5Q 37 
A1H5Q H6  H6  H 0 1 N N N N N N 163.025 167.114 170.987 -4.975 -3.087 1.215  H6  A1H5Q 38 
A1H5Q H7  H7  H 0 1 N N N N N N 162.264 165.497 171.171 -5.585 -4.655 0.634  H7  A1H5Q 39 
A1H5Q H8  H8  H 0 1 N N N N N N 166.052 164.678 173.250 -9.252 -1.885 0.668  H8  A1H5Q 40 
A1H5Q H9  H9  H 0 1 N N N N N N 167.774 163.708 171.726 -9.612 0.522  0.333  H9  A1H5Q 41 
A1H5Q H10 H10 H 0 1 N N N N N N 168.239 163.387 167.124 -6.770 4.060  -0.595 H10 A1H5Q 42 
A1H5Q H11 H11 H 0 1 N N N N N N 166.260 164.477 166.123 -4.491 3.150  -0.745 H11 A1H5Q 43 
A1H5Q H12 H12 H 0 1 N N N N N N 165.016 165.722 165.434 -2.561 2.334  -0.867 H12 A1H5Q 44 
A1H5Q H13 H13 H 0 1 N N N N N N 163.273 167.678 164.184 0.120  0.166  -1.829 H13 A1H5Q 45 
A1H5Q H14 H14 H 0 1 N N N N N N 161.576 167.537 164.754 -0.064 1.732  -1.002 H14 A1H5Q 46 
A1H5Q H15 H15 H 0 1 N N N N N N 161.615 167.423 161.216 2.727  -1.156 1.253  H15 A1H5Q 47 
A1H5Q H16 H16 H 0 1 N N N N N N 161.030 165.742 161.454 2.543  0.410  2.080  H16 A1H5Q 48 
A1H5Q H17 H17 H 0 1 N N N N N N 166.384 164.512 155.034 9.470  -0.862 1.133  H17 A1H5Q 49 
A1H5Q H18 H18 H 0 1 N N N N N N 166.009 166.216 155.464 10.396 -0.460 -0.336 H18 A1H5Q 50 
A1H5Q H19 H19 H 0 1 N N N N N N 164.528 165.851 160.649 4.659  -1.609 -0.130 H19 A1H5Q 51 
A1H5Q H20 H20 H 0 1 N N N N N N 163.498 165.423 162.059 2.186  1.401  -0.110 H20 A1H5Q 52 
A1H5Q H22 H22 H 0 1 N N N N N N 166.526 165.024 159.274 6.729  -1.967 -1.293 H22 A1H5Q 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 
A1H5Q C25 S24 SING N N 1  
A1H5Q C25 C26 SING N N 2  
A1H5Q S24 C23 SING N N 3  
A1H5Q O27 C26 DOUB N N 4  
A1H5Q C26 N28 SING N N 5  
A1H5Q C23 C22 SING Y N 6  
A1H5Q C23 C29 DOUB Y N 7  
A1H5Q C22 C21 DOUB Y N 8  
A1H5Q N28 C29 SING N N 9  
A1H5Q C29 C30 SING Y N 10 
A1H5Q C21 C20 SING Y N 11 
A1H5Q C30 C20 DOUB Y N 12 
A1H5Q C20 C19 SING N N 13 
A1H5Q C19 N18 SING N N 14 
A1H5Q N18 C17 SING N N 15 
A1H5Q C17 C16 SING N N 16 
A1H5Q C16 C15 SING N N 17 
A1H5Q C15 C14 DOUB Y N 18 
A1H5Q C15 N31 SING Y N 19 
A1H5Q C14 N13 SING Y N 20 
A1H5Q N31 N32 DOUB Y N 21 
A1H5Q C09 C08 SING Y N 22 
A1H5Q C09 C10 DOUB Y N 23 
A1H5Q N13 C10 SING N N 24 
A1H5Q N13 N32 SING Y N 25 
A1H5Q C08 N07 DOUB Y N 26 
A1H5Q C10 C11 SING Y N 27 
A1H5Q N07 C06 SING Y N 28 
A1H5Q C11 C06 DOUB Y N 29 
A1H5Q C11 N12 SING Y N 30 
A1H5Q C06 C05 SING Y N 31 
A1H5Q N12 C03 DOUB Y N 32 
A1H5Q C05 C04 DOUB Y N 33 
A1H5Q C03 C04 SING Y N 34 
A1H5Q C03 O02 SING N N 35 
A1H5Q C01 O02 SING N N 36 
A1H5Q C17 H1  SING N N 37 
A1H5Q C17 H2  SING N N 38 
A1H5Q C21 H3  SING N N 39 
A1H5Q C22 H4  SING N N 40 
A1H5Q C01 H5  SING N N 41 
A1H5Q C01 H6  SING N N 42 
A1H5Q C01 H7  SING N N 43 
A1H5Q C04 H8  SING N N 44 
A1H5Q C05 H9  SING N N 45 
A1H5Q C08 H10 SING N N 46 
A1H5Q C09 H11 SING N N 47 
A1H5Q C14 H12 SING N N 48 
A1H5Q C16 H13 SING N N 49 
A1H5Q C16 H14 SING N N 50 
A1H5Q C19 H15 SING N N 51 
A1H5Q C19 H16 SING N N 52 
A1H5Q C25 H17 SING N N 53 
A1H5Q C25 H18 SING N N 54 
A1H5Q C30 H19 SING N N 55 
A1H5Q N18 H20 SING N N 56 
A1H5Q N28 H22 SING N N 57 
# 
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 
A1H5Q InChI            InChI                1.06  "InChI=1S/C22H21N7O2S/c1-31-21-5-3-16-22(26-21)18(7-9-24-16)29-12-15(27-28-29)6-8-23-11-14-2-4-19-17(10-14)25-20(30)13-32-19/h2-5,7,9-10,12,23H,6,8,11,13H2,1H3,(H,25,30)" 
A1H5Q InChIKey         InChI                1.06  IFTKOVLUZDBNBQ-UHFFFAOYSA-N                                                                                                                                                
A1H5Q SMILES_CANONICAL CACTVS               3.385 "COc1ccc2nccc(n3cc(CCNCc4ccc5SCC(=O)Nc5c4)nn3)c2n1"                                                                                                                        
A1H5Q SMILES           CACTVS               3.385 "COc1ccc2nccc(n3cc(CCNCc4ccc5SCC(=O)Nc5c4)nn3)c2n1"                                                                                                                        
A1H5Q SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COc1ccc2c(n1)c(ccn2)n3cc(nn3)CCNCc4ccc5c(c4)NC(=O)CS5"                                                                                                                    
A1H5Q SMILES           "OpenEye OEToolkits" 2.0.7 "COc1ccc2c(n1)c(ccn2)n3cc(nn3)CCNCc4ccc5c(c4)NC(=O)CS5"                                                                                                                    
# 
_pdbx_chem_comp_identifier.comp_id           A1H5Q 
_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        "6-[[2-[1-(6-methoxy-1,5-naphthyridin-4-yl)-1,2,3-triazol-4-yl]ethylamino]methyl]-4~{H}-1,4-benzothiazin-3-one" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1H5Q "Create component" 2024-03-05 PDBE 
A1H5Q "Initial release"  2025-03-19 RCSB 
# 
