data_A1EOV
# 
_chem_comp.id                                    A1EOV 
_chem_comp.name                                  "2-[(3~{a}~{R},6~{a}~{S})-2-methyl-1,3,3~{a},4,6,6~{a}-hexahydropyrrolo[3,4-c]pyrrol-5-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                               "C28 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                     2025-04-08 
_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                        525.625 
_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        9U7K 
_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 
A1EOV N1  N1  N 0 1 N N N N N N 68.916 -130.379 -119.387 0.730   1.245  0.250  N1  A1EOV 1  
A1EOV C1  C1  C 0 1 Y N N N N N 66.800 -128.667 -116.789 3.975   3.076  0.540  C1  A1EOV 2  
A1EOV O1  O1  O 0 1 N N N N N N 71.679 -132.113 -121.893 -2.400  -1.346 0.083  O1  A1EOV 3  
A1EOV N2  N2  N 0 1 Y N N N N N 69.104 -132.239 -117.850 2.198   -0.536 0.682  N2  A1EOV 4  
A1EOV C2  C2  C 0 1 Y N N N N N 66.591 -127.466 -117.464 3.530   4.369  0.323  C2  A1EOV 5  
A1EOV O2  O2  O 0 1 N N N N N N 69.909 -128.600 -123.106 -3.107  2.545  -0.583 O2  A1EOV 6  
A1EOV N3  N3  N 0 1 N N N N N N 71.211 -130.351 -123.751 -4.048  0.557  -0.262 N3  A1EOV 7  
A1EOV C3  C3  C 0 1 Y N N N N N 67.051 -127.301 -118.766 2.187   4.596  0.090  C3  A1EOV 8  
A1EOV N4  N4  N 0 1 Y N N N N N 72.096 -127.475 -124.972 -6.726  -0.694 -1.385 N4  A1EOV 9  
A1EOV C4  C4  C 0 1 Y N N N N N 67.846 -128.284 -119.340 1.301   3.531  0.076  C4  A1EOV 10 
A1EOV N5  N5  N 0 1 Y N N N N N 74.753 -128.362 -125.251 -7.917  -1.227 0.985  N5  A1EOV 11 
A1EOV C5  C5  C 0 1 Y N N N N N 68.070 -129.506 -118.647 1.729   2.226  0.292  C5  A1EOV 12 
A1EOV N6  N6  N 0 1 N N N N N N 69.009 -134.158 -116.431 3.778   -2.204 1.118  N6  A1EOV 13 
A1EOV C6  C6  C 0 1 Y N N N N N 67.533 -129.692 -117.381 3.097   2.017  0.527  C6  A1EOV 14 
A1EOV N7  N7  N 0 1 N N N N N N 65.881 -136.823 -115.950 6.424   -1.301 -1.482 N7  A1EOV 15 
A1EOV C7  C7  C 0 1 N N N N N N 69.301 -129.775 -120.610 -0.530  1.680  0.012  C7  A1EOV 16 
A1EOV C8  C8  C 0 1 N N N N N N 70.120 -130.398 -121.544 -1.635  0.823  -0.054 C8  A1EOV 17 
A1EOV C9  C9  C 0 1 N N N N N N 70.766 -131.631 -121.186 -1.458  -0.572 0.134  C9  A1EOV 18 
A1EOV C28 C10 C 0 1 N N N N N N 64.836 -137.734 -115.426 7.382   -0.918 -2.527 C28 A1EOV 19 
A1EOV C27 C11 C 0 1 N N N N N N 67.304 -137.274 -115.648 6.821   -0.740 -0.165 C27 A1EOV 20 
A1EOV C24 C12 C 0 1 N N S N N N 68.111 -136.043 -115.228 6.091   -1.620 0.872  C24 A1EOV 21 
A1EOV C23 C13 C 0 1 N N N N N N 69.113 -135.625 -116.326 4.688   -1.030 1.124  C23 A1EOV 22 
A1EOV C22 C14 C 0 1 N N N N N N 67.634 -133.792 -116.053 4.296   -3.060 0.021  C22 A1EOV 23 
A1EOV C25 C15 C 0 1 N N R N N N 67.143 -134.878 -115.081 5.832   -2.965 0.141  C25 A1EOV 24 
A1EOV C26 C16 C 0 1 N N N N N N 65.751 -135.387 -115.466 6.430   -2.771 -1.268 C26 A1EOV 25 
A1EOV C13 C17 C 0 1 Y N N N N N 69.478 -133.516 -117.602 2.471   -1.818 0.871  C13 A1EOV 26 
A1EOV C12 C18 C 0 1 Y N N N N N 70.346 -134.203 -118.476 1.468   -2.788 0.828  C12 A1EOV 27 
A1EOV C11 C19 C 0 1 Y N N N N N 70.863 -133.543 -119.581 0.175   -2.408 0.590  C11 A1EOV 28 
A1EOV C10 C20 C 0 1 Y N N N N N 70.350 -132.299 -119.923 -0.089  -1.046 0.393  C10 A1EOV 29 
A1EOV S1  S1  S 0 1 N N N N N N 68.669 -128.206 -120.828 -0.445  3.440  -0.179 S1  A1EOV 30 
A1EOV C14 C21 C 0 1 Y N N N N N 69.438 -131.637 -119.044 0.960   -0.122 0.443  C14 A1EOV 31 
A1EOV C15 C22 C 0 1 N N N N N N 70.394 -129.741 -122.853 -2.970  1.365  -0.316 C15 A1EOV 32 
A1EOV C16 C23 C 0 1 N N N N N N 71.324 -129.847 -125.104 -5.393  1.119  -0.413 C16 A1EOV 33 
A1EOV C17 C24 C 0 1 Y N N N N N 72.400 -128.778 -125.214 -6.413  0.014  -0.314 C17 A1EOV 34 
A1EOV C18 C25 C 0 1 Y N N N N N 73.717 -129.136 -125.604 -7.022  -0.259 0.898  C18 A1EOV 35 
A1EOV C19 C26 C 0 1 Y N N N N N 74.460 -127.146 -124.716 -8.230  -1.936 -0.086 C19 A1EOV 36 
A1EOV C20 C27 C 0 1 Y N N N N N 73.125 -126.637 -124.785 -7.621  -1.663 -1.298 C20 A1EOV 37 
A1EOV C21 C28 C 0 1 N N N N N N 75.525 -126.350 -124.045 -9.250  -3.040 0.013  C21 A1EOV 38 
A1EOV H1  H1  H 0 1 N N N N N N 66.390 -128.804 -115.799 5.024   2.897  0.722  H1  A1EOV 39 
A1EOV H2  H2  H 0 1 N N N N N N 66.069 -126.658 -116.973 4.227   5.194  0.336  H2  A1EOV 40 
A1EOV H7  H3  H 0 1 N N N N N N 71.739 -131.155 -123.475 -3.934  -0.396 -0.123 H7  A1EOV 41 
A1EOV H3  H4  H 0 1 N N N N N N 66.792 -126.415 -119.326 1.829   5.601  -0.080 H3  A1EOV 42 
A1EOV H4  H5  H 0 1 N N N N N N 67.683 -130.625 -116.859 3.464   1.016  0.698  H4  A1EOV 43 
A1EOV H27 H8  H 0 1 N N N N N N 63.842 -137.340 -115.684 8.372   -1.296 -2.270 H27 A1EOV 44 
A1EOV H25 H9  H 0 1 N N N N N N 64.962 -138.732 -115.872 7.068   -1.342 -3.481 H25 A1EOV 45 
A1EOV H26 H10 H 0 1 N N N N N N 64.928 -137.807 -114.332 7.418   0.169  -2.607 H26 A1EOV 46 
A1EOV H23 H11 H 0 1 N N N N N N 67.297 -138.012 -114.832 7.900   -0.813 -0.031 H23 A1EOV 47 
A1EOV H24 H12 H 0 1 N N N N N N 67.751 -137.725 -116.546 6.496   0.296  -0.080 H24 A1EOV 48 
A1EOV H19 H13 H 0 1 N N N N N N 68.638 -136.232 -114.281 6.667   -1.747 1.788  H19 A1EOV 49 
A1EOV H18 H14 H 0 1 N N N N N N 68.849 -136.097 -117.284 4.418   -0.336 0.328  H18 A1EOV 50 
A1EOV H17 H15 H 0 1 N N N N N N 70.135 -135.917 -116.042 4.655   -0.529 2.092  H17 A1EOV 51 
A1EOV H15 H16 H 0 1 N N N N N N 67.625 -132.809 -115.560 3.968   -4.091 0.157  H15 A1EOV 52 
A1EOV H16 H17 H 0 1 N N N N N N 66.990 -133.761 -116.945 3.966   -2.680 -0.946 H16 A1EOV 53 
A1EOV H20 H18 H 0 1 N N N N N N 67.144 -134.499 -114.048 6.260   -3.816 0.669  H20 A1EOV 54 
A1EOV H21 H19 H 0 1 N N N N N N 65.336 -134.761 -116.269 5.809   -3.266 -2.015 H21 A1EOV 55 
A1EOV H22 H20 H 0 1 N N N N N N 65.086 -135.349 -114.590 7.449   -3.157 -1.304 H22 A1EOV 56 
A1EOV H5  H21 H 0 1 N N N N N N 70.606 -135.234 -118.287 1.710   -3.828 0.985  H5  A1EOV 57 
A1EOV H6  H22 H 0 1 N N N N N N 71.653 -133.990 -120.167 -0.620  -3.139 0.551  H6  A1EOV 58 
A1EOV H9  H23 H 0 1 N N N N N N 70.359 -129.415 -125.406 -5.572  1.850  0.375  H9  A1EOV 59 
A1EOV H8  H24 H 0 1 N N N N N N 71.578 -130.680 -125.775 -5.477  1.605  -1.385 H8  A1EOV 60 
A1EOV H11 H25 H 0 1 N N N N N N 73.884 -130.031 -126.185 -6.767  0.320  1.774  H11 A1EOV 61 
A1EOV H10 H26 H 0 1 N N N N N N 72.946 -125.576 -124.686 -7.876  -2.241 -2.173 H10 A1EOV 62 
A1EOV H12 H27 H 0 1 N N N N N N 76.475 -126.904 -124.080 -10.242 -2.638 -0.188 H12 A1EOV 63 
A1EOV H13 H28 H 0 1 N N N N N N 75.643 -125.386 -124.562 -9.018  -3.815 -0.718 H13 A1EOV 64 
A1EOV H14 H29 H 0 1 N N N N N N 75.244 -126.171 -122.997 -9.226  -3.468 1.015  H14 A1EOV 65 
# 
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 
A1EOV C18 N5  DOUB Y N 1  
A1EOV C18 C17 SING Y N 2  
A1EOV N5  C19 SING Y N 3  
A1EOV C17 C16 SING N N 4  
A1EOV C17 N4  DOUB Y N 5  
A1EOV C16 N3  SING N N 6  
A1EOV N4  C20 SING Y N 7  
A1EOV C20 C19 DOUB Y N 8  
A1EOV C19 C21 SING N N 9  
A1EOV N3  C15 SING N N 10 
A1EOV O2  C15 DOUB N N 11 
A1EOV C15 C8  SING N N 12 
A1EOV O1  C9  DOUB N N 13 
A1EOV C8  C9  SING N N 14 
A1EOV C8  C7  DOUB N N 15 
A1EOV C9  C10 SING N N 16 
A1EOV S1  C7  SING N N 17 
A1EOV S1  C4  SING N N 18 
A1EOV C7  N1  SING N N 19 
A1EOV C10 C11 SING Y N 20 
A1EOV C10 C14 DOUB Y N 21 
A1EOV C11 C12 DOUB Y N 22 
A1EOV N1  C14 SING N N 23 
A1EOV N1  C5  SING N N 24 
A1EOV C4  C3  DOUB Y N 25 
A1EOV C4  C5  SING Y N 26 
A1EOV C14 N2  SING Y N 27 
A1EOV C3  C2  SING Y N 28 
A1EOV C5  C6  DOUB Y N 29 
A1EOV C12 C13 SING Y N 30 
A1EOV N2  C13 DOUB Y N 31 
A1EOV C13 N6  SING N N 32 
A1EOV C2  C1  DOUB Y N 33 
A1EOV C6  C1  SING Y N 34 
A1EOV N6  C23 SING N N 35 
A1EOV N6  C22 SING N N 36 
A1EOV C23 C24 SING N N 37 
A1EOV C22 C25 SING N N 38 
A1EOV N7  C27 SING N N 39 
A1EOV N7  C26 SING N N 40 
A1EOV N7  C28 SING N N 41 
A1EOV C27 C24 SING N N 42 
A1EOV C26 C25 SING N N 43 
A1EOV C24 C25 SING N N 44 
A1EOV C1  H1  SING N N 45 
A1EOV C2  H2  SING N N 46 
A1EOV N3  H7  SING N N 47 
A1EOV C3  H3  SING N N 48 
A1EOV C6  H4  SING N N 49 
A1EOV C28 H27 SING N N 50 
A1EOV C28 H25 SING N N 51 
A1EOV C28 H26 SING N N 52 
A1EOV C27 H23 SING N N 53 
A1EOV C27 H24 SING N N 54 
A1EOV C24 H19 SING N N 55 
A1EOV C23 H18 SING N N 56 
A1EOV C23 H17 SING N N 57 
A1EOV C22 H15 SING N N 58 
A1EOV C22 H16 SING N N 59 
A1EOV C25 H20 SING N N 60 
A1EOV C26 H21 SING N N 61 
A1EOV C26 H22 SING N N 62 
A1EOV C12 H5  SING N N 63 
A1EOV C11 H6  SING N N 64 
A1EOV C16 H9  SING N N 65 
A1EOV C16 H8  SING N N 66 
A1EOV C18 H11 SING N N 67 
A1EOV C20 H10 SING N N 68 
A1EOV C21 H12 SING N N 69 
A1EOV C21 H13 SING N N 70 
A1EOV C21 H14 SING N N 71 
# 
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 
A1EOV InChI            InChI                1.06  "InChI=1S/C28H27N7O2S/c1-16-9-30-19(10-29-16)11-31-27(37)24-25(36)20-7-8-23(34-14-17-12-33(2)13-18(17)15-34)32-26(20)35-21-5-3-4-6-22(21)38-28(24)35/h3-10,17-18H,11-15H2,1-2H3,(H,31,37)/t17-,18+" 
A1EOV InChIKey         InChI                1.06  KJAFGGSRXHIQPT-HDICACEKSA-N                                                                                                                                                                         
A1EOV SMILES_CANONICAL CACTVS               3.385 "CN1C[C@H]2CN(C[C@H]2C1)c3ccc4C(=O)C(=C5Sc6ccccc6N5c4n3)C(=O)NCc7cnc(C)cn7"                                                                                                                         
A1EOV SMILES           CACTVS               3.385 "CN1C[CH]2CN(C[CH]2C1)c3ccc4C(=O)C(=C5Sc6ccccc6N5c4n3)C(=O)NCc7cnc(C)cn7"                                                                                                                           
A1EOV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1cnc(cn1)CNC(=O)C2=C3N(c4ccccc4S3)c5c(ccc(n5)N6C[C@H]7CN(C[C@H]7C6)C)C2=O"                                                                                                                       
A1EOV SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1cnc(cn1)CNC(=O)C2=C3N(c4ccccc4S3)c5c(ccc(n5)N6CC7CN(CC7C6)C)C2=O"                                                                                                                               
# 
_pdbx_chem_comp_identifier.comp_id           A1EOV 
_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-[(3~{a}~{R},6~{a}~{S})-2-methyl-1,3,3~{a},4,6,6~{a}-hexahydropyrrolo[3,4-c]pyrrol-5-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 
A1EOV "Create component"   2025-04-08 PDBC 
A1EOV "Modify coordinates" 2025-10-13 PDBC 
A1EOV "Initial release"    2026-06-24 RCSB 
# 
