data_A1H6V
# 
_chem_comp.id                                    A1H6V 
_chem_comp.name                                  "(~{R})-(2-cyclopropylimidazo[5,1-b][1,3]thiazol-3-yl)-[1-(1~{H}-indol-5-yl)-1,2,3-triazol-4-yl]methanol" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H16 N6 O S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-03-26 
_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                        376.435 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1H6V 
_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        9ESE 
_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 
A1H6V N1  N1  N 0 1 Y N N N N N 26.744 7.026  -22.912 -1.178 1.359  0.352  N1  A1H6V 1  
A1H6V N3  N2  N 0 1 Y N N N N N 25.509 7.754  -29.007 -7.061 -0.806 -0.550 N3  A1H6V 2  
A1H6V C4  C1  C 0 1 Y N N N N N 26.361 5.473  -26.205 -3.508 -1.430 0.426  C4  A1H6V 3  
A1H6V C5  C2  C 0 1 Y N N N N N 25.990 5.804  -27.497 -4.823 -1.760 0.190  C5  A1H6V 4  
A1H6V C6  C3  C 0 1 Y N N N N N 26.529 7.823  -25.596 -3.934 0.859  -0.184 C6  A1H6V 5  
A1H6V C7  C4  C 0 1 Y N N N N N 26.153 8.174  -26.894 -5.270 0.534  -0.427 C7  A1H6V 6  
A1H6V C8  C5  C 0 1 Y N N N N N 25.891 7.151  -27.831 -5.719 -0.785 -0.238 C8  A1H6V 7  
A1H6V C10 C6  C 0 1 Y N N N N N 25.908 9.420  -27.569 -6.439 1.301  -0.868 C10 A1H6V 8  
A1H6V C13 C7  C 0 1 N N N N N N 29.622 3.757  -19.312 3.177  -2.553 -0.139 C13 A1H6V 9  
A1H6V C15 C8  C 0 1 N N N N N N 30.809 3.561  -18.416 3.849  -3.464 -1.168 C15 A1H6V 10 
A1H6V C17 C9  C 0 1 Y N N N N N 25.523 6.168  -17.034 4.205  2.708  -1.048 C17 A1H6V 11 
A1H6V O   O1  O 0 1 N N N N N N 25.771 3.351  -21.010 2.110  0.180  2.668  O   A1H6V 12 
A1H6V C   C10 C 0 1 N N R N N N 27.008 4.021  -20.936 1.740  -0.443 1.436  C   A1H6V 13 
A1H6V C11 C11 C 0 1 Y N N N N N 27.238 4.556  -19.543 2.759  -0.108 0.378  C11 A1H6V 14 
A1H6V N5  N3  N 0 1 Y N N N N N 26.239 5.205  -18.828 3.069  1.204  0.094  N5  A1H6V 15 
A1H6V C18 C12 C 0 1 Y N N N N N 24.954 5.654  -19.015 2.725  2.473  0.505  C18 A1H6V 16 
A1H6V N4  N4  N 0 1 Y N N N N N 24.498 6.256  -17.934 3.403  3.346  -0.186 N4  A1H6V 17 
A1H6V C16 C13 C 0 1 Y N N N N N 26.596 5.529  -17.523 4.010  1.381  -0.887 C16 A1H6V 18 
A1H6V S   S1  S 0 1 Y N N N N N 28.218 4.985  -17.218 4.467  -0.242 -1.418 S   A1H6V 19 
A1H6V C12 C14 C 0 1 Y N N N N N 28.368 4.383  -18.842 3.371  -1.066 -0.295 C12 A1H6V 20 
A1H6V C14 C15 C 0 1 N N N N N N 30.029 2.375  -18.889 4.397  -3.386 0.259  C14 A1H6V 21 
A1H6V C1  C16 C 0 1 Y N N N N N 27.048 5.055  -22.023 0.386  0.058  1.007  C1  A1H6V 22 
A1H6V C2  C17 C 0 1 Y N N N N N 27.060 4.873  -23.375 -0.752 -0.669 0.902  C2  A1H6V 23 
A1H6V N2  N5  N 0 1 Y N N N N N 26.864 6.105  -23.899 -1.715 0.196  0.484  N2  A1H6V 24 
A1H6V N   N6  N 0 1 Y N N N N N 26.857 6.385  -21.772 0.070  1.310  0.655  N   A1H6V 25 
A1H6V C3  C18 C 0 1 Y N N N N N 26.624 6.471  -25.257 -3.060 -0.123 0.240  C3  A1H6V 26 
A1H6V C9  C19 C 0 1 Y N N N N N 25.522 9.116  -28.834 -7.471 0.444  -0.926 C9  A1H6V 27 
A1H6V H6  H1  H 0 1 N N N N N N 25.262 7.278  -29.851 -7.630 -1.591 -0.513 H6  A1H6V 28 
A1H6V H3  H2  H 0 1 N N N N N N 26.449 4.434  -25.924 -2.817 -2.190 0.758  H3  A1H6V 29 
A1H6V H4  H3  H 0 1 N N N N N N 25.783 5.036  -28.227 -5.160 -2.775 0.338  H4  A1H6V 30 
A1H6V H5  H4  H 0 1 N N N N N N 26.744 8.587  -24.863 -3.586 1.871  -0.328 H5  A1H6V 31 
A1H6V H8  H5  H 0 1 N N N N N N 26.012 10.410 -27.149 -6.464 2.354  -1.103 H8  A1H6V 32 
A1H6V H9  H6  H 0 1 N N N N N N 29.885 3.999  -20.352 2.207  -2.862 0.251  H9  A1H6V 33 
A1H6V H13 H7  H 0 1 N N N N N N 30.758 3.867  -17.361 3.321  -4.374 -1.455 H13 A1H6V 34 
A1H6V H12 H8  H 0 1 N N N N N N 31.824 3.741  -18.801 4.430  -2.989 -1.958 H12 A1H6V 35 
A1H6V H14 H9  H 0 1 N N N N N N 25.474 6.571  -16.033 4.883  3.172  -1.750 H14 A1H6V 36 
A1H6V H1  H10 H 0 1 N N N N N N 25.727 2.691  -20.328 2.165  1.144  2.620  H1  A1H6V 37 
A1H6V H   H11 H 0 1 N N N N N N 27.810 3.297  -21.143 1.701  -1.524 1.573  H   A1H6V 38 
A1H6V H15 H12 H 0 1 N N N N N N 24.391 5.530  -19.928 2.006  2.707  1.276  H15 A1H6V 39 
A1H6V H11 H13 H 0 1 N N N N N N 29.404 1.810  -18.182 5.340  -2.859 0.407  H11 A1H6V 40 
A1H6V H10 H14 H 0 1 N N N N N N 30.470 1.683  -19.622 4.230  -4.244 0.910  H10 A1H6V 41 
A1H6V H2  H15 H 0 1 N N N N N N 27.196 3.946  -23.911 -0.870 -1.723 1.108  H2  A1H6V 42 
A1H6V H7  H16 H 0 1 N N N N N N 25.263 9.839  -29.593 -8.476 0.703  -1.225 H7  A1H6V 43 
# 
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 
A1H6V C   O   SING N N 1  
A1H6V C1  C   SING N N 2  
A1H6V C1  N   SING Y N 3  
A1H6V N   N1  DOUB Y N 4  
A1H6V C2  C1  DOUB Y N 5  
A1H6V N2  C2  SING Y N 6  
A1H6V N1  N2  SING Y N 7  
A1H6V C3  N2  SING N N 8  
A1H6V C3  C4  SING Y N 9  
A1H6V C4  C5  DOUB Y N 10 
A1H6V C6  C3  DOUB Y N 11 
A1H6V C7  C6  SING Y N 12 
A1H6V C7  C8  DOUB Y N 13 
A1H6V C5  C8  SING Y N 14 
A1H6V C8  N3  SING Y N 15 
A1H6V N3  C9  SING Y N 16 
A1H6V C9  C10 DOUB Y N 17 
A1H6V C10 C7  SING Y N 18 
A1H6V C11 C   SING N N 19 
A1H6V C11 C12 DOUB Y N 20 
A1H6V C13 C12 SING N N 21 
A1H6V C13 C14 SING N N 22 
A1H6V C14 C15 SING N N 23 
A1H6V C15 C13 SING N N 24 
A1H6V C12 S   SING Y N 25 
A1H6V S   C16 SING Y N 26 
A1H6V C16 C17 DOUB Y N 27 
A1H6V C17 N4  SING Y N 28 
A1H6V N4  C18 DOUB Y N 29 
A1H6V C18 N5  SING Y N 30 
A1H6V C16 N5  SING Y N 31 
A1H6V N5  C11 SING Y N 32 
A1H6V N3  H6  SING N N 33 
A1H6V C4  H3  SING N N 34 
A1H6V C5  H4  SING N N 35 
A1H6V C6  H5  SING N N 36 
A1H6V C10 H8  SING N N 37 
A1H6V C13 H9  SING N N 38 
A1H6V C15 H13 SING N N 39 
A1H6V C15 H12 SING N N 40 
A1H6V C17 H14 SING N N 41 
A1H6V O   H1  SING N N 42 
A1H6V C   H   SING N N 43 
A1H6V C18 H15 SING N N 44 
A1H6V C14 H11 SING N N 45 
A1H6V C14 H10 SING N N 46 
A1H6V C2  H2  SING N N 47 
A1H6V C9  H7  SING N N 48 
# 
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 
A1H6V InChI            InChI                1.06  "InChI=1S/C19H16N6OS/c26-18(17-19(11-1-2-11)27-16-8-20-10-24(16)17)15-9-25(23-22-15)13-3-4-14-12(7-13)5-6-21-14/h3-11,18,21,26H,1-2H2/t18-/m1/s1" 
A1H6V InChIKey         InChI                1.06  WHDFFIFZAATNAB-GOSISDBHSA-N                                                                                                                       
A1H6V SMILES_CANONICAL CACTVS               3.385 "O[C@@H](c1cn(nn1)c2ccc3[nH]ccc3c2)c4n5cncc5sc4C6CC6"                                                                                             
A1H6V SMILES           CACTVS               3.385 "O[CH](c1cn(nn1)c2ccc3[nH]ccc3c2)c4n5cncc5sc4C6CC6"                                                                                               
A1H6V SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc2c(cc[nH]2)cc1n3cc(nn3)[C@@H](c4c(sc5n4cnc5)C6CC6)O"                                                                                         
A1H6V SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc2c(cc[nH]2)cc1n3cc(nn3)C(c4c(sc5n4cnc5)C6CC6)O"                                                                                              
# 
_pdbx_chem_comp_identifier.comp_id           A1H6V 
_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-(1~{H}-indol-5-yl)-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 
A1H6V "Create component" 2024-03-26 PDBE 
A1H6V "Initial release"  2025-03-05 RCSB 
# 
