data_A1I8D
# 
_chem_comp.id                                    A1I8D 
_chem_comp.name                                  "(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)methanol" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C11 H9 N3 O S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-03-26 
_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                        231.274 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1I8D 
_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        9QOB 
_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 
A1I8D C6  C1  C 0 1 Y N N N N N 10.778 -5.410  0.929  2.385  -0.181 0.041  C6  A1I8D 1  
A1I8D C8  C2  C 0 1 Y N N N N N 8.450  -6.236  1.066  0.698  -2.120 -0.360 C8  A1I8D 2  
A1I8D C10 C3  C 0 1 Y N N N N N 8.518  -7.896  -0.781 -1.277 -0.704 -0.041 C10 A1I8D 3  
A1I8D C13 C4  C 0 1 Y N N N N N 7.217  -9.836  -2.313 -4.014 -0.304 0.077  C13 A1I8D 4  
A1I8D C15 C5  C 0 1 Y N N N N N 9.044  -9.185  -0.899 -1.906 0.120  -0.976 C15 A1I8D 5  
A1I8D O1  O1  O 0 1 N N N N N N 11.040 -7.335  -2.809 -0.584 2.874  -0.688 O1  A1I8D 6  
A1I8D C2  C6  C 0 1 N N N N N N 11.919 -7.635  -1.737 -0.185 2.340  0.577  C2  A1I8D 7  
A1I8D C3  C7  C 0 1 Y N N N N N 11.686 -6.663  -0.617 1.043  1.485  0.397  C3  A1I8D 8  
A1I8D N4  N1  N 0 1 Y N N N N N 12.615 -5.876  -0.138 2.278  1.891  0.469  N4  A1I8D 9  
A1I8D N5  N2  N 0 1 Y N N N N N 12.029 -5.072  0.840  3.079  0.906  0.266  N5  A1I8D 10 
A1I8D S7  S1  S 0 1 Y N N N N N 9.389  -5.054  1.911  2.458  -1.911 -0.315 S7  A1I8D 11 
A1I8D C9  C8  C 0 1 Y N N N N N 9.128  -6.880  0.109  0.186  -0.912 -0.100 C9  A1I8D 12 
A1I8D C11 C9  C 0 1 Y N N N N N 7.330  -7.597  -1.448 -2.033 -1.325 0.954  C11 A1I8D 13 
A1I8D C12 C10 C 0 1 Y N N N N N 6.688  -8.564  -2.209 -3.397 -1.122 1.007  C12 A1I8D 14 
A1I8D C14 C11 C 0 1 Y N N N N N 8.393  -10.144 -1.661 -3.270 0.314  -0.911 C14 A1I8D 15 
A1I8D N16 N3  N 0 1 Y N N N N N 10.479 -6.415  0.029  1.061  0.134  0.112  N16 A1I8D 16 
A1I8D H8  H1  H 0 1 N N N N N N 7.413  -6.436  1.290  0.154  -3.033 -0.548 H8  A1I8D 17 
A1I8D H13 H2  H 0 1 N N N N N N 6.712  -10.587 -2.903 -5.082 -0.149 0.123  H13 A1I8D 18 
A1I8D H15 H3  H 0 1 N N N N N N 9.964  -9.437  -0.393 -1.326 0.604  -1.748 H15 A1I8D 19 
A1I8D H1  H4  H 0 1 N N N N N N 11.185 -7.949  -3.519 -1.370 3.435  -0.648 H1  A1I8D 20 
A1I8D H2B H5  H 0 1 N N N N N N 11.728 -8.658  -1.381 0.038  3.158  1.262  H2B A1I8D 21 
A1I8D H2A H6  H 0 1 N N N N N N 12.960 -7.555  -2.082 -0.993 1.733  0.986  H2A A1I8D 22 
A1I8D H11 H7  H 0 1 N N N N N N 6.907  -6.606  -1.372 -1.553 -1.964 1.680  H11 A1I8D 23 
A1I8D H12 H8  H 0 1 N N N N N N 5.770  -8.321  -2.723 -3.984 -1.603 1.776  H12 A1I8D 24 
A1I8D H14 H9  H 0 1 N N N N N N 8.809  -11.137 -1.744 -3.758 0.952  -1.634 H14 A1I8D 25 
# 
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 
A1I8D O1  C2  SING N N 1  
A1I8D C2  C3  SING N N 2  
A1I8D C3  N4  DOUB Y N 3  
A1I8D N4  N5  SING Y N 4  
A1I8D N5  C6  DOUB Y N 5  
A1I8D C6  S7  SING Y N 6  
A1I8D S7  C8  SING Y N 7  
A1I8D C8  C9  DOUB Y N 8  
A1I8D C9  C10 SING N N 9  
A1I8D C10 C11 DOUB Y N 10 
A1I8D C11 C12 SING Y N 11 
A1I8D C12 C13 DOUB Y N 12 
A1I8D C13 C14 SING Y N 13 
A1I8D C14 C15 DOUB Y N 14 
A1I8D C9  N16 SING Y N 15 
A1I8D N16 C3  SING Y N 16 
A1I8D N16 C6  SING Y N 17 
A1I8D C15 C10 SING Y N 18 
A1I8D C8  H8  SING N N 19 
A1I8D C13 H13 SING N N 20 
A1I8D C15 H15 SING N N 21 
A1I8D O1  H1  SING N N 22 
A1I8D C2  H2B SING N N 23 
A1I8D C2  H2A SING N N 24 
A1I8D C11 H11 SING N N 25 
A1I8D C12 H12 SING N N 26 
A1I8D C14 H14 SING N N 27 
# 
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 
A1I8D InChI            InChI                1.06  "InChI=1S/C11H9N3OS/c15-6-10-12-13-11-14(10)9(7-16-11)8-4-2-1-3-5-8/h1-5,7,15H,6H2" 
A1I8D InChIKey         InChI                1.06  ILRITMYZUAKNSZ-UHFFFAOYSA-N                                                         
A1I8D SMILES_CANONICAL CACTVS               3.385 "OCc1nnc2scc(n12)c3ccccc3"                                                          
A1I8D SMILES           CACTVS               3.385 "OCc1nnc2scc(n12)c3ccccc3"                                                          
A1I8D SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)c2csc3n2c(nn3)CO"                                                        
A1I8D SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)c2csc3n2c(nn3)CO"                                                        
# 
_pdbx_chem_comp_identifier.comp_id           A1I8D 
_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        "(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)methanol" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1I8D "Create component" 2025-03-26 PDBE 
A1I8D "Initial release"  2025-05-14 RCSB 
# 
