data_Y6N
# 
_chem_comp.id                                    Y6N 
_chem_comp.name                                  "5-{[(6-cyclopropyl-2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-4-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H16 N4 O2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-06-12 
_chem_comp.pdbx_modified_date                    2024-12-13 
_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                        316.378 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     Y6N 
_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        7G43 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_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_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_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 
Y6N C1  C1  C 0 1 N N N N N N -13.751 6.967  46.557 -1.751 -0.658 -0.005 C1  Y6N 1  
Y6N C2  C2  C 0 1 N N N N N N -14.395 7.991  47.455 -3.221 -0.323 -0.018 C2  Y6N 2  
Y6N O3  O1  O 0 1 N N N N N N -13.406 7.572  45.305 -0.988 0.549  -0.066 O3  Y6N 3  
Y6N N4  N1  N 0 1 N N N N N N -15.666 8.015  47.763 -3.721 0.868  -0.075 N4  Y6N 4  
Y6N N5  N2  N 0 1 N N N N N N -15.865 9.108  48.608 -5.119 0.756  -0.066 N5  Y6N 5  
Y6N C6  C3  C 0 1 N N N N N N -14.681 9.723  48.779 -5.415 -0.559 -0.001 C6  Y6N 6  
Y6N N7  N3  N 0 1 N N N N N N -13.751 9.054  48.071 -4.248 -1.234 0.023  N7  Y6N 7  
Y6N C8  C4  C 0 1 N N N N N N -12.324 9.411  48.003 -4.101 -2.690 0.087  C8  Y6N 8  
Y6N O9  O2  O 0 1 N N N N N N -14.484 10.701 49.453 -6.531 -1.046 0.025  O9  Y6N 9  
Y6N C10 C5  C 0 1 Y N N N N N -11.426 6.556  42.386 2.536  1.441  -0.119 C10 Y6N 10 
Y6N C11 C6  C 0 1 Y N N N N N -12.598 5.460  44.672 0.936  -0.828 -0.004 C11 Y6N 11 
Y6N C12 C7  C 0 1 Y N N N N N -12.710 6.800  44.413 0.366  0.423  -0.063 C12 Y6N 12 
Y6N C13 C8  C 0 1 Y N N N N N -12.136 7.349  43.270 1.166  1.561  -0.121 C13 Y6N 13 
Y6N C14 C9  C 0 1 N N N N N N -12.292 8.819  43.043 0.530  2.926  -0.184 C14 Y6N 14 
Y6N C15 C10 C 0 1 Y N N N N N -11.917 4.633  43.783 2.338  -0.971 -0.001 C15 Y6N 15 
Y6N C16 C11 C 0 1 Y N N N N N -11.330 5.187  42.652 3.129  0.181  -0.059 C16 Y6N 16 
Y6N S17 S1  S 0 1 Y N N N N N -10.546 3.864  41.790 4.818  -0.316 -0.040 S17 Y6N 17 
Y6N C18 C12 C 0 1 Y N N N N N -11.035 2.739  42.971 4.359  -1.958 0.040  C18 Y6N 18 
Y6N N19 N4  N 0 1 Y N N N N N -11.712 3.303  43.887 3.087  -2.090 0.051  N19 Y6N 19 
Y6N C20 C13 C 0 1 N N N N N N -10.732 1.256  42.925 5.331  -3.108 0.092  C20 Y6N 20 
Y6N C21 C14 C 0 1 N N N N N N -11.222 9.736  43.635 0.850  3.908  0.944  C21 Y6N 21 
Y6N C22 C15 C 0 1 N N N N N N -11.293 9.514  42.116 1.447  4.122  -0.448 C22 Y6N 22 
Y6N H23 H1  H 0 1 N N N N N N -12.841 6.579  47.039 -1.509 -1.196 0.911  H23 Y6N 23 
Y6N H24 H2  H 0 1 N N N N N N -14.455 6.140  46.382 -1.513 -1.282 -0.867 H24 Y6N 24 
Y6N H25 H3  H 0 1 N N N N N N -16.735 9.385  49.015 -5.754 1.488  -0.100 H25 Y6N 25 
Y6N H26 H4  H 0 1 N N N N N N -12.142 10.312 48.607 -4.064 -3.007 1.129  H26 Y6N 26 
Y6N H28 H5  H 0 1 N N N N N N -11.719 8.579  48.393 -4.951 -3.163 -0.406 H28 Y6N 27 
Y6N H27 H6  H 0 1 N N N N N N -12.045 9.609  46.957 -3.180 -2.985 -0.416 H27 Y6N 28 
Y6N H29 H7  H 0 1 N N N N N N -10.958 6.984  41.512 3.154  2.325  -0.168 H29 Y6N 29 
Y6N H30 H8  H 0 1 N N N N N N -13.038 5.045  45.566 0.306  -1.704 0.041  H30 Y6N 30 
Y6N H31 H9  H 0 1 N N N N N N -13.319 9.214  43.033 -0.474 2.958  -0.610 H31 Y6N 31 
Y6N H32 H10 H 0 1 N N N N N N -10.153 1.027  42.018 5.569  -3.336 1.131  H32 Y6N 32 
Y6N H33 H11 H 0 1 N N N N N N -10.148 0.973  43.813 4.884  -3.984 -0.378 H33 Y6N 33 
Y6N H34 H12 H 0 1 N N N N N N -11.675 0.690  42.911 6.244  -2.837 -0.439 H34 Y6N 34 
Y6N H35 H13 H 0 1 N N N N N N -11.506 10.709 44.063 0.058  4.587  1.261  H35 Y6N 35 
Y6N H36 H14 H 0 1 N N N N N N -10.391 9.309  44.215 1.521  3.568  1.733  H36 Y6N 36 
Y6N H38 H15 H 0 1 N N N N N N -10.513 8.928  41.608 2.511  3.921  -0.576 H38 Y6N 37 
Y6N H37 H16 H 0 1 N N N N N N -11.628 10.327 41.456 1.048  4.940  -1.047 H37 Y6N 38 
# 
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 
Y6N C1  C2  SING N N 1  
Y6N C1  O3  SING N N 2  
Y6N C2  N4  DOUB N N 3  
Y6N C2  N7  SING N N 4  
Y6N O3  C12 SING N N 5  
Y6N N4  N5  SING N N 6  
Y6N N5  C6  SING N N 7  
Y6N C6  N7  SING N N 8  
Y6N C6  O9  DOUB N N 9  
Y6N N7  C8  SING N N 10 
Y6N C10 C16 SING Y N 11 
Y6N C10 C13 DOUB Y N 12 
Y6N C11 C15 SING Y N 13 
Y6N C11 C12 DOUB Y N 14 
Y6N C12 C13 SING Y N 15 
Y6N C13 C14 SING N N 16 
Y6N C14 C21 SING N N 17 
Y6N C14 C22 SING N N 18 
Y6N C15 C16 DOUB Y N 19 
Y6N C15 N19 SING Y N 20 
Y6N C16 S17 SING Y N 21 
Y6N S17 C18 SING Y N 22 
Y6N C18 N19 DOUB Y N 23 
Y6N C18 C20 SING N N 24 
Y6N C21 C22 SING N N 25 
Y6N C1  H23 SING N N 26 
Y6N C1  H24 SING N N 27 
Y6N N5  H25 SING N N 28 
Y6N C8  H26 SING N N 29 
Y6N C8  H28 SING N N 30 
Y6N C8  H27 SING N N 31 
Y6N C10 H29 SING N N 32 
Y6N C11 H30 SING N N 33 
Y6N C14 H31 SING N N 34 
Y6N C20 H32 SING N N 35 
Y6N C20 H33 SING N N 36 
Y6N C20 H34 SING N N 37 
Y6N C21 H35 SING N N 38 
Y6N C21 H36 SING N N 39 
Y6N C22 H38 SING N N 40 
Y6N C22 H37 SING N N 41 
# 
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 
Y6N SMILES           ACDLabs              12.01 "O=C1NN=C(COc2cc3nc(C)sc3cc2C2CC2)N1C"                                                                                     
Y6N InChI            InChI                1.06  "InChI=1S/C15H16N4O2S/c1-8-16-11-6-12(10(9-3-4-9)5-13(11)22-8)21-7-14-17-18-15(20)19(14)2/h5-6,9H,3-4,7H2,1-2H3,(H,18,20)" 
Y6N InChIKey         InChI                1.06  WLSMQRKHZPITKA-UHFFFAOYSA-N                                                                                                
Y6N SMILES_CANONICAL CACTVS               3.385 "CN1C(=O)NN=C1COc2cc3nc(C)sc3cc2C4CC4"                                                                                     
Y6N SMILES           CACTVS               3.385 "CN1C(=O)NN=C1COc2cc3nc(C)sc3cc2C4CC4"                                                                                     
Y6N SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1nc2cc(c(cc2s1)C3CC3)OCC4=NNC(=O)N4C"                                                                                   
Y6N SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1nc2cc(c(cc2s1)C3CC3)OCC4=NNC(=O)N4C"                                                                                   
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
Y6N "SYSTEMATIC NAME" ACDLabs              12.01 "5-{[(6-cyclopropyl-2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-4-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one" 
Y6N "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "3-[(6-cyclopropyl-2-methyl-1,3-benzothiazol-5-yl)oxymethyl]-4-methyl-1~{H}-1,2,4-triazol-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 
Y6N "Create component" 2023-06-12 RCSB 
Y6N "Initial release"  2024-12-18 RCSB 
# 
