data_A1I76
# 
_chem_comp.id                                    A1I76 
_chem_comp.name                                  "3-methyl-5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazole" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C11 H9 N3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-03-25 
_chem_comp.pdbx_modified_date                    2025-05-09 
_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                        215.274 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1I76 
_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        9QNV 
_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 
A1I76 N1  N1  N 0 1 Y N N N N N 32.727 17.605 0.245  2.323  -2.040 -0.214 N1  A1I76 1  
A1I76 N3  N2  N 0 1 Y N N N N N 31.309 16.271 -0.697 1.028  -0.311 -0.037 N3  A1I76 2  
A1I76 C4  C1  C 0 1 Y N N N N N 30.915 14.715 -2.254 0.565  1.962  0.189  C4  A1I76 3  
A1I76 C5  C2  C 0 1 Y N N N N N 30.351 15.524 -1.327 0.108  0.712  0.069  C5  A1I76 4  
A1I76 C6  C3  C 0 1 Y N N N N N 28.928 15.524 -0.921 -1.344 0.432  0.050  C6  A1I76 5  
A1I76 C7  C4  C 0 1 Y N N N N N 27.960 15.619 -1.912 -1.930 -0.301 1.083  C7  A1I76 6  
A1I76 C8  C5  C 0 1 Y N N N N N 26.621 15.493 -1.611 -3.286 -0.558 1.060  C8  A1I76 7  
A1I76 C10 C6  C 0 1 Y N N N N N 27.166 15.064 0.643  -3.488 0.635  -1.013 C10 A1I76 8  
A1I76 C1  C7  C 0 1 N N N N N N 30.416 17.845 1.074  -0.118 -2.607 -0.255 C1  A1I76 9  
A1I76 C2  C8  C 0 1 Y N N N N N 31.482 17.240 0.221  1.071  -1.685 -0.172 C2  A1I76 10 
A1I76 N2  N3  N 0 1 Y N N N N N 33.441 16.853 -0.675 3.080  -1.004 -0.117 N2  A1I76 11 
A1I76 C3  C9  C 0 1 Y N N N N N 32.574 16.083 -1.251 2.337  0.069  -0.007 C3  A1I76 12 
A1I76 S1  S1  S 0 1 Y N N N N N 32.638 14.945 -2.519 2.332  1.828  0.165  S1  A1I76 13 
A1I76 C9  C10 C 0 1 Y N N N N N 26.229 15.221 -0.333 -4.063 -0.091 0.015  C9  A1I76 14 
A1I76 C11 C11 C 0 1 Y N N N N N 28.514 15.233 0.364  -2.135 0.905  -0.998 C11 A1I76 15 
A1I76 H1  H1  H 0 1 N N N N N N 30.344 13.976 -2.796 -0.020 2.866  0.281  H1  A1I76 16 
A1I76 H2  H2  H 0 1 N N N N N N 28.261 15.794 -2.934 -1.324 -0.666 1.899  H2  A1I76 17 
A1I76 H3  H3  H 0 1 N N N N N N 25.881 15.610 -2.388 -3.740 -1.125 1.858  H3  A1I76 18 
A1I76 H4  H4  H 0 1 N N N N N N 26.856 14.805 1.645  -4.101 0.996  -1.826 H4  A1I76 19 
A1I76 H5  H5  H 0 1 N N N N N N 30.854 18.630 1.708  -0.410 -2.729 -1.298 H5  A1I76 20 
A1I76 H6  H6  H 0 1 N N N N N N 29.638 18.284 0.432  0.146  -3.578 0.164  H6  A1I76 21 
A1I76 H7  H7  H 0 1 N N N N N N 29.970 17.067 1.711  -0.948 -2.181 0.308  H7  A1I76 22 
A1I76 H8  H8  H 0 1 N N N N N N 25.179 15.130 -0.096 -5.124 -0.296 0.001  H8  A1I76 23 
A1I76 H9  H9  H 0 1 N N N N N N 29.243 15.137 1.155  -1.689 1.477  -1.798 H9  A1I76 24 
# 
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 
A1I76 S1  C4  SING Y N 1  
A1I76 S1  C3  SING Y N 2  
A1I76 C4  C5  DOUB Y N 3  
A1I76 C7  C8  DOUB Y N 4  
A1I76 C7  C6  SING Y N 5  
A1I76 C8  C9  SING Y N 6  
A1I76 C5  C6  SING N N 7  
A1I76 C5  N3  SING Y N 8  
A1I76 C3  N3  SING Y N 9  
A1I76 C3  N2  DOUB Y N 10 
A1I76 C6  C11 DOUB Y N 11 
A1I76 N3  C2  SING Y N 12 
A1I76 N2  N1  SING Y N 13 
A1I76 C9  C10 DOUB Y N 14 
A1I76 C2  N1  DOUB Y N 15 
A1I76 C2  C1  SING N N 16 
A1I76 C11 C10 SING Y N 17 
A1I76 C4  H1  SING N N 18 
A1I76 C7  H2  SING N N 19 
A1I76 C8  H3  SING N N 20 
A1I76 C10 H4  SING N N 21 
A1I76 C1  H5  SING N N 22 
A1I76 C1  H6  SING N N 23 
A1I76 C1  H7  SING N N 24 
A1I76 C9  H8  SING N N 25 
A1I76 C11 H9  SING N N 26 
# 
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 
A1I76 InChI            InChI                1.06  "InChI=1S/C11H9N3S/c1-8-12-13-11-14(8)10(7-15-11)9-5-3-2-4-6-9/h2-7H,1H3" 
A1I76 InChIKey         InChI                1.06  JQMRMGDOZXEHEL-UHFFFAOYSA-N                                               
A1I76 SMILES_CANONICAL CACTVS               3.385 "Cc1nnc2scc(n12)c3ccccc3"                                                 
A1I76 SMILES           CACTVS               3.385 "Cc1nnc2scc(n12)c3ccccc3"                                                 
A1I76 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1nnc2n1c(cs2)c3ccccc3"                                                 
A1I76 SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1nnc2n1c(cs2)c3ccccc3"                                                 
# 
_pdbx_chem_comp_identifier.comp_id           A1I76 
_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        "3-methyl-5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazole" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1I76 "Create component" 2025-03-25 PDBE 
A1I76 "Initial release"  2025-05-14 RCSB 
# 
