data_A1D6O
# 
_chem_comp.id                                    A1D6O 
_chem_comp.name                                  "1-[2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)sulfanylmethyl]-3-methyl-phenyl]-4-methyl-1,2,3,4-tetrazol-5-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H19 N5 O S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-03-07 
_chem_comp.pdbx_modified_date                    2024-12-20 
_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                        397.517 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1D6O 
_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        8YIN 
_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 
A1D6O C13 C1  C 0 1 Y N N N N N 132.085 157.154 122.251 -3.470 -0.363 0.097  C13 A1D6O 1  
A1D6O C15 C2  C 0 1 Y N N N N N 130.679 156.945 120.319 -5.218 -2.004 0.119  C15 A1D6O 2  
A1D6O C17 C3  C 0 1 Y N N N N N 130.595 158.921 121.664 -2.997 -2.628 -0.529 C17 A1D6O 3  
A1D6O C26 C4  C 0 1 N N N N N N 136.223 163.060 130.249 7.013  1.034  -1.704 C26 A1D6O 4  
A1D6O C01 C5  C 0 1 Y N N N N N 133.835 162.208 130.367 5.982  0.230  0.435  C01 A1D6O 5  
A1D6O C02 C6  C 0 1 Y N N N N N 135.005 162.386 129.624 5.826  0.567  -0.901 C02 A1D6O 6  
A1D6O C03 C7  C 0 1 Y N N N N N 135.054 161.943 128.304 4.586  0.474  -1.495 C03 A1D6O 7  
A1D6O C04 C8  C 0 1 Y N N N N N 133.938 161.330 127.741 3.487  0.043  -0.757 C04 A1D6O 8  
A1D6O C05 C9  C 0 1 Y N N N N N 132.770 161.145 128.461 3.630  -0.299 0.592  C05 A1D6O 9  
A1D6O C06 C10 C 0 1 Y N N N N N 132.728 161.594 129.799 4.911  -0.201 1.176  C06 A1D6O 10 
A1D6O C08 C11 C 0 1 Y N N N N N 132.005 160.168 126.487 1.415  -0.710 0.420  C08 A1D6O 11 
A1D6O C11 C12 C 0 1 N N N N N N 132.047 159.241 123.726 -1.126 -0.966 -0.562 C11 A1D6O 12 
A1D6O C12 C13 C 0 1 Y N N N N N 131.553 158.410 122.529 -2.569 -1.331 -0.326 C12 A1D6O 13 
A1D6O C14 C14 C 0 1 Y N N N N N 131.644 156.434 121.158 -4.798 -0.703 0.319  C14 A1D6O 14 
A1D6O C16 C15 C 0 1 Y N N N N N 130.157 158.190 120.577 -4.319 -2.966 -0.302 C16 A1D6O 15 
A1D6O C18 C16 C 0 1 N N N N N N 129.977 160.294 121.882 -2.020 -3.679 -0.989 C18 A1D6O 16 
A1D6O C23 C17 C 0 1 N N N N N N 132.911 155.414 123.816 -3.562 2.065  -0.260 C23 A1D6O 17 
A1D6O C25 C18 C 0 1 N N N N N N 134.294 154.008 125.323 -3.042 4.518  -0.126 C25 A1D6O 18 
A1D6O C27 C19 C 0 1 N N N N N N 131.461 161.401 130.628 5.101  -0.563 2.626  C27 A1D6O 19 
A1D6O N09 N1  N 0 1 Y N N N N N 131.735 160.511 127.749 2.473  -0.695 1.158  N09 A1D6O 20 
A1D6O N19 N2  N 0 1 N N N N N N 133.092 156.527 123.073 -3.039 0.955  0.305  N19 A1D6O 21 
A1D6O N20 N3  N 0 1 N N N N N N 134.378 156.897 123.219 -1.989 1.361  1.137  N20 A1D6O 22 
A1D6O N21 N4  N 0 1 N N N N N N 134.963 156.051 124.045 -1.880 2.592  1.087  N21 A1D6O 23 
A1D6O N22 N5  N 0 1 N N N N N N 134.069 155.121 124.427 -2.844 3.107  0.212  N22 A1D6O 24 
A1D6O O24 O1  O 0 1 N N N N N N 131.914 154.800 123.926 -4.493 2.115  -1.044 O24 A1D6O 25 
A1D6O S07 S1  S 0 1 Y N N N N N 133.596 160.668 126.210 1.800  -0.181 -1.212 S07 A1D6O 26 
A1D6O S10 S2  S 0 1 N N N N N N 130.996 159.334 125.218 -0.188 -1.194 0.969  S10 A1D6O 27 
A1D6O H1  H1  H 0 1 N N N N N N 130.336 156.374 119.468 -6.250 -2.271 0.296  H1  A1D6O 28 
A1D6O H2  H2  H 0 1 N N N N N N 136.171 164.145 130.077 7.500  0.175  -2.166 H2  A1D6O 29 
A1D6O H3  H3  H 0 1 N N N N N N 136.237 162.861 131.331 6.678  1.722  -2.480 H3  A1D6O 30 
A1D6O H4  H4  H 0 1 N N N N N N 137.139 162.660 129.790 7.719  1.543  -1.048 H4  A1D6O 31 
A1D6O H5  H5  H 0 1 N N N N N N 133.792 162.551 131.390 6.956  0.305  0.895  H5  A1D6O 32 
A1D6O H6  H6  H 0 1 N N N N N N 135.953 162.074 127.720 4.466  0.736  -2.536 H6  A1D6O 33 
A1D6O H7  H7  H 0 1 N N N N N N 133.014 158.819 124.036 -0.712 -1.607 -1.341 H7  A1D6O 34 
A1D6O H8  H8  H 0 1 N N N N N N 132.194 160.271 123.368 -1.061 0.075  -0.876 H8  A1D6O 35 
A1D6O H9  H9  H 0 1 N N N N N N 132.061 155.458 120.959 -5.501 0.047  0.649  H9  A1D6O 36 
A1D6O H10 H10 H 0 1 N N N N N N 129.399 158.599 119.925 -4.649 -3.982 -0.458 H10 A1D6O 37 
A1D6O H11 H11 H 0 1 N N N N N N 129.083 160.198 122.516 -1.566 -4.158 -0.121 H11 A1D6O 38 
A1D6O H12 H12 H 0 1 N N N N N N 130.708 160.951 122.376 -2.543 -4.427 -1.584 H12 A1D6O 39 
A1D6O H13 H13 H 0 1 N N N N N N 129.693 160.727 120.911 -1.242 -3.213 -1.594 H13 A1D6O 40 
A1D6O H14 H14 H 0 1 N N N N N N 135.338 154.020 125.668 -3.747 4.965  0.575  H14 A1D6O 41 
A1D6O H15 H15 H 0 1 N N N N N N 133.621 154.093 126.189 -2.088 5.043  -0.066 H15 A1D6O 42 
A1D6O H16 H16 H 0 1 N N N N N N 134.094 153.065 124.793 -3.437 4.598  -1.138 H16 A1D6O 43 
A1D6O H17 H17 H 0 1 N N N N N N 131.506 160.432 131.147 5.343  -1.622 2.708  H17 A1D6O 44 
A1D6O H18 H18 H 0 1 N N N N N N 131.381 162.210 131.369 5.915  0.029  3.045  H18 A1D6O 45 
A1D6O H19 H19 H 0 1 N N N N N N 130.583 161.422 129.966 4.182  -0.357 3.176  H19 A1D6O 46 
# 
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 
A1D6O C15 C16 DOUB Y N 1  
A1D6O C15 C14 SING Y N 2  
A1D6O C16 C17 SING Y N 3  
A1D6O C14 C13 DOUB Y N 4  
A1D6O C17 C18 SING N N 5  
A1D6O C17 C12 DOUB Y N 6  
A1D6O C13 C12 SING Y N 7  
A1D6O C13 N19 SING N N 8  
A1D6O C12 C11 SING N N 9  
A1D6O N19 N20 SING N N 10 
A1D6O N19 C23 SING N N 11 
A1D6O N20 N21 DOUB N N 12 
A1D6O C11 S10 SING N N 13 
A1D6O C23 O24 DOUB N N 14 
A1D6O C23 N22 SING N N 15 
A1D6O N21 N22 SING N N 16 
A1D6O N22 C25 SING N N 17 
A1D6O S10 C08 SING N N 18 
A1D6O S07 C08 SING Y N 19 
A1D6O S07 C04 SING Y N 20 
A1D6O C08 N09 DOUB Y N 21 
A1D6O C04 C03 DOUB Y N 22 
A1D6O C04 C05 SING Y N 23 
A1D6O N09 C05 SING Y N 24 
A1D6O C03 C02 SING Y N 25 
A1D6O C05 C06 DOUB Y N 26 
A1D6O C02 C26 SING N N 27 
A1D6O C02 C01 DOUB Y N 28 
A1D6O C06 C01 SING Y N 29 
A1D6O C06 C27 SING N N 30 
A1D6O C15 H1  SING N N 31 
A1D6O C26 H2  SING N N 32 
A1D6O C26 H3  SING N N 33 
A1D6O C26 H4  SING N N 34 
A1D6O C01 H5  SING N N 35 
A1D6O C03 H6  SING N N 36 
A1D6O C11 H7  SING N N 37 
A1D6O C11 H8  SING N N 38 
A1D6O C14 H9  SING N N 39 
A1D6O C16 H10 SING N N 40 
A1D6O C18 H11 SING N N 41 
A1D6O C18 H12 SING N N 42 
A1D6O C18 H13 SING N N 43 
A1D6O C25 H14 SING N N 44 
A1D6O C25 H15 SING N N 45 
A1D6O C25 H16 SING N N 46 
A1D6O C27 H17 SING N N 47 
A1D6O C27 H18 SING N N 48 
A1D6O C27 H19 SING N N 49 
# 
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 
A1D6O InChI            InChI                1.06  "InChI=1S/C19H19N5OS2/c1-11-8-13(3)17-16(9-11)27-18(20-17)26-10-14-12(2)6-5-7-15(14)24-19(25)23(4)21-22-24/h5-9H,10H2,1-4H3" 
A1D6O InChIKey         InChI                1.06  DOMQTPYVMPYYFB-UHFFFAOYSA-N                                                                                                  
A1D6O SMILES_CANONICAL CACTVS               3.385 "CN1N=NN(C1=O)c2cccc(C)c2CSc3sc4cc(C)cc(C)c4n3"                                                                              
A1D6O SMILES           CACTVS               3.385 "CN1N=NN(C1=O)c2cccc(C)c2CSc3sc4cc(C)cc(C)c4n3"                                                                              
A1D6O SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1cccc(c1CSc2nc3c(cc(cc3s2)C)C)N4C(=O)N(N=N4)C"                                                                            
A1D6O SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1cccc(c1CSc2nc3c(cc(cc3s2)C)C)N4C(=O)N(N=N4)C"                                                                            
# 
_pdbx_chem_comp_identifier.comp_id           A1D6O 
_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        "1-[2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)sulfanylmethyl]-3-methyl-phenyl]-4-methyl-1,2,3,4-tetrazol-5-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 
A1D6O "Create component" 2024-03-07 PDBC 
A1D6O "Initial release"  2024-12-25 RCSB 
# 
