data_A1H60
# 
_chem_comp.id                                    A1H60 
_chem_comp.name                                  "(~{R})-(2-cyclopropylimidazo[5,1-b][1,3]thiazol-3-yl)-(1-phenyl-1,2,3-triazol-4-yl)methanol" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H15 N5 O S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-03-27 
_chem_comp.pdbx_modified_date                    2025-02-28 
_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                        337.399 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1H60 
_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        9ESG 
_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 
A1H60 C4   C1  C 0 1 Y N N N N N 10.876 -27.466 -35.075 1.604  0.463  0.813  C4   A1H60 1  
A1H60 C6   C2  C 0 1 Y N N N N N 11.066 -27.815 -37.554 3.820  -0.072 -0.116 C6   A1H60 2  
A1H60 C7   C3  C 0 1 Y N N N N N 11.545 -26.541 -37.834 4.617  -1.022 -0.740 C7   A1H60 3  
A1H60 C8   C4  C 0 1 Y N N N N N 11.756 -26.164 -39.151 5.929  -0.723 -1.053 C8   A1H60 4  
A1H60 C10  C5  C 0 1 Y N N N N N 11.025 -28.310 -39.899 5.657  1.469  -0.122 C10  A1H60 5  
A1H60 N12  N1  N 0 1 Y N N N N N 10.585 -29.508 -35.901 1.889  -1.489 -0.029 N12  A1H60 6  
A1H60 C15  C6  C 0 1 Y N N N N N 9.184  -29.431 -30.875 -2.577 1.168  0.036  C15  A1H60 7  
A1H60 C17  C7  C 0 1 N N N N N N 6.797  -28.939 -30.010 -1.876 3.531  -0.780 C17  A1H60 8  
A1H60 C20  C8  C 0 1 Y N N N N N 10.837 -31.273 -30.680 -3.376 -1.152 -0.814 C20  A1H60 9  
A1H60 C21  C9  C 0 1 Y N N N N N 11.866 -32.141 -30.742 -3.647 -2.438 -1.130 C21  A1H60 10 
A1H60 O1   O1  O 0 1 N N N N N N 11.803 -27.571 -32.330 -1.144 -0.508 2.692  O1   A1H60 11 
A1H60 C2   C10 C 0 1 N N R N N N 10.509 -28.075 -32.585 -0.845 0.260  1.525  C2   A1H60 12 
A1H60 C3   C11 C 0 1 Y N N N N N 10.609 -28.338 -34.061 0.445  -0.229 0.919  C3   A1H60 13 
A1H60 N5   N2  N 0 1 Y N N N N N 10.850 -28.214 -36.199 2.488  -0.373 0.203  N5   A1H60 14 
A1H60 C9   C12 C 0 1 Y N N N N N 11.497 -27.045 -40.180 6.448  0.521  -0.744 C9   A1H60 15 
A1H60 C11  C13 C 0 1 Y N N N N N 10.805 -28.703 -38.589 4.346  1.174  0.198  C11  A1H60 16 
A1H60 N13  N3  N 0 1 Y N N N N N 10.439 -29.581 -34.600 0.671  -1.433 0.381  N13  A1H60 17 
A1H60 C14  C14 C 0 1 Y N N N N N 10.255 -29.242 -31.660 -1.960 0.107  0.523  C14  A1H60 18 
A1H60 C16  C15 C 0 1 N N N N N N 8.037  -28.546 -30.750 -2.301 2.612  0.367  C16  A1H60 19 
A1H60 C18  C16 C 0 1 N N N N N N 7.692  -27.877 -29.455 -3.275 3.660  -0.175 C18  A1H60 20 
A1H60 S19  S1  S 0 1 Y N N N N N 9.295  -30.916 -29.965 -3.793 0.543  -1.092 S19  A1H60 21 
A1H60 N22  N4  N 0 1 Y N N N N N 12.847 -31.744 -31.609 -2.815 -3.215 -0.426 N22  A1H60 22 
A1H60 C23  C17 C 0 1 Y N N N N N 12.411 -30.603 -32.093 -2.036 -2.467 0.305  C23  A1H60 23 
A1H60 N24  N5  N 0 1 Y N N N N N 11.192 -30.262 -31.565 -2.355 -1.143 0.098  N24  A1H60 24 
A1H60 H4   H1  H 0 1 N N N N N N 11.067 -26.406 -34.996 1.787  1.476  1.140  H4   A1H60 25 
A1H60 H7   H2  H 0 1 N N N N N N 11.752 -25.849 -37.031 4.212  -1.994 -0.981 H7   A1H60 26 
A1H60 H8   H3  H 0 1 N N N N N N 12.126 -25.174 -39.373 6.549  -1.461 -1.538 H8   A1H60 27 
A1H60 H10  H4  H 0 1 N N N N N N 10.825 -28.999 -40.706 6.066  2.438  0.122  H10  A1H60 28 
A1H60 H17B H5  H 0 0 N N N N N N 5.809  -28.671 -30.412 -1.155 4.317  -0.555 H17B A1H60 29 
A1H60 H17A H6  H 0 0 N N N N N N 6.738  -29.921 -29.518 -1.796 3.091  -1.774 H17A A1H60 30 
A1H60 H21  H7  H 0 1 N N N N N N 11.911 -33.054 -30.167 -4.400 -2.778 -1.826 H21  A1H60 31 
A1H60 H1   H8  H 0 1 N N N N N N 11.884 -27.357 -31.408 -1.249 -1.455 2.524  H1   A1H60 32 
A1H60 H2   H9  H 0 1 N N N N N N 9.750  -27.300 -32.405 -0.743 1.310  1.798  H2   A1H60 33 
A1H60 H9   H10 H 0 1 N N N N N N 11.664 -26.745 -41.204 7.474  0.752  -0.989 H9   A1H60 34 
A1H60 H11  H11 H 0 1 N N N N N N 10.433 -29.694 -38.374 3.728  1.914  0.684  H11  A1H60 35 
A1H60 H16  H12 H 0 1 N N N N N N 7.845  -27.922 -31.635 -1.859 2.794  1.347  H16  A1H60 36 
A1H60 H18B H13 H 0 0 N N N N N N 7.362  -26.828 -29.449 -3.475 4.531  0.449  H18B A1H60 37 
A1H60 H18A H14 H 0 0 N N N N N N 8.292  -28.078 -28.555 -4.116 3.305  -0.771 H18A A1H60 38 
A1H60 H23  H15 H 0 1 N N N N N N 12.946 -30.007 -32.817 -1.268 -2.828 0.973  H23  A1H60 39 
# 
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 
A1H60 O1  C2   SING N N 1  
A1H60 C2  C3   SING N N 2  
A1H60 C3  C4   DOUB Y N 3  
A1H60 C4  N5   SING Y N 4  
A1H60 N5  C6   SING N N 5  
A1H60 C6  C7   DOUB Y N 6  
A1H60 C7  C8   SING Y N 7  
A1H60 C8  C9   DOUB Y N 8  
A1H60 C9  C10  SING Y N 9  
A1H60 C10 C11  DOUB Y N 10 
A1H60 N5  N12  SING Y N 11 
A1H60 N12 N13  DOUB Y N 12 
A1H60 C2  C14  SING N N 13 
A1H60 C14 C15  DOUB Y N 14 
A1H60 C15 C16  SING N N 15 
A1H60 C16 C17  SING N N 16 
A1H60 C17 C18  SING N N 17 
A1H60 C15 S19  SING Y N 18 
A1H60 S19 C20  SING Y N 19 
A1H60 C20 C21  DOUB Y N 20 
A1H60 C21 N22  SING Y N 21 
A1H60 N22 C23  DOUB Y N 22 
A1H60 C23 N24  SING Y N 23 
A1H60 N13 C3   SING Y N 24 
A1H60 N24 C14  SING Y N 25 
A1H60 C11 C6   SING Y N 26 
A1H60 C18 C16  SING N N 27 
A1H60 N24 C20  SING Y N 28 
A1H60 C4  H4   SING N N 29 
A1H60 C7  H7   SING N N 30 
A1H60 C8  H8   SING N N 31 
A1H60 C10 H10  SING N N 32 
A1H60 C17 H17B SING N N 33 
A1H60 C17 H17A SING N N 34 
A1H60 C21 H21  SING N N 35 
A1H60 O1  H1   SING N N 36 
A1H60 C2  H2   SING N N 37 
A1H60 C9  H9   SING N N 38 
A1H60 C11 H11  SING N N 39 
A1H60 C16 H16  SING N N 40 
A1H60 C18 H18B SING N N 41 
A1H60 C18 H18A SING N N 42 
A1H60 C23 H23  SING N N 43 
# 
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 
A1H60 InChI            InChI                1.06  "InChI=1S/C17H15N5OS/c23-16(13-9-22(20-19-13)12-4-2-1-3-5-12)15-17(11-6-7-11)24-14-8-18-10-21(14)15/h1-5,8-11,16,23H,6-7H2/t16-/m0/s1" 
A1H60 InChIKey         InChI                1.06  UKUAOOUOSBGLGI-INIZCTEOSA-N                                                                                                            
A1H60 SMILES_CANONICAL CACTVS               3.385 "O[C@@H](c1cn(nn1)c2ccccc2)c3n4cncc4sc3C5CC5"                                                                                          
A1H60 SMILES           CACTVS               3.385 "O[CH](c1cn(nn1)c2ccccc2)c3n4cncc4sc3C5CC5"                                                                                            
A1H60 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)n2cc(nn2)[C@@H](c3c(sc4n3cnc4)C5CC5)O"                                                                                      
A1H60 SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)n2cc(nn2)C(c3c(sc4n3cnc4)C5CC5)O"                                                                                           
# 
_pdbx_chem_comp_identifier.comp_id           A1H60 
_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        "(~{R})-(2-cyclopropylimidazo[5,1-b][1,3]thiazol-3-yl)-(1-phenyl-1,2,3-triazol-4-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 
A1H60 "Create component" 2024-03-27 PDBE 
A1H60 "Initial release"  2025-03-05 RCSB 
# 
