data_A1H6R
# 
_chem_comp.id                                    A1H6R 
_chem_comp.name                                  "(~{S})-[(7~{a}~{R})-2-cyclopentyl-5,6,7,7~{a}-tetrahydroimidazo[5,1-b][1,3]thiazol-3-yl]-cyclohexyl-methanol" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H28 N2 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                        308.482 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1H6R 
_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        9ESC 
_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 
A1H6R N1  N1  N 0 1 N N N N N N 11.570 -30.710 -31.846 0.010  -1.821 0.018  N1  A1H6R 1  
A1H6R C4  C1  C 0 1 N N N N N N 10.602 -28.800 -37.356 4.242  1.857  -1.043 C4  A1H6R 2  
A1H6R C5  C2  C 0 1 N N N N N N 10.820 -27.402 -36.744 4.521  1.114  0.265  C5  A1H6R 3  
A1H6R C6  C3  C 0 1 N N N N N N 10.518 -27.407 -35.229 3.238  1.045  1.096  C6  A1H6R 4  
A1H6R C7  C4  C 0 1 N N N N N N 10.615 -29.681 -32.322 -0.188 -0.499 0.361  C7  A1H6R 5  
A1H6R C8  C5  C 0 1 N N N N N N 9.424  -29.793 -31.414 -1.292 0.133  0.019  C8  A1H6R 6  
A1H6R C10 C6  C 0 1 N N N N N N 6.915  -29.682 -31.637 -2.004 2.348  -0.925 C10 A1H6R 7  
A1H6R C13 C7  C 0 1 N N N N N N 7.981  -28.353 -29.932 -2.971 1.586  1.181  C13 A1H6R 8  
A1H6R C15 C8  C 0 1 N N N N N N 11.846 -32.767 -31.097 -1.437 -3.626 -0.341 C15 A1H6R 9  
A1H6R O   O1  O 0 1 N N N N N N 12.423 -28.140 -32.621 1.135  -0.461 2.359  O   A1H6R 10 
A1H6R C   C9  C 0 1 N N S N N N 11.088 -28.433 -33.005 0.875  0.233  1.138  C   A1H6R 11 
A1H6R C1  C10 C 0 1 N N N N N N 11.353 -28.458 -34.510 2.158  0.302  0.307  C1  A1H6R 12 
A1H6R C3  C11 C 0 1 N N N N N N 11.389 -29.866 -36.585 3.163  1.113  -1.832 C3  A1H6R 13 
A1H6R C2  C12 C 0 1 N N N N N N 11.056 -29.821 -35.089 1.880  1.045  -1.001 C2  A1H6R 14 
A1H6R C16 C13 C 0 1 N N N N N N 12.754 -31.144 -32.423 0.770  -3.047 0.346  C16 A1H6R 15 
A1H6R N   N2  N 0 1 N N N N N N 12.916 -32.391 -31.870 -0.165 -4.185 0.192  N   A1H6R 16 
A1H6R C14 C14 C 0 1 N N R N N N 10.923 -31.788 -31.358 -0.966 -2.313 -0.996 C14 A1H6R 17 
A1H6R S   S1  S 0 1 N N N N N N 9.444  -31.373 -30.625 -2.256 -1.026 -0.925 S   A1H6R 18 
A1H6R C9  C15 C 0 1 N N N N N N 8.203  -28.946 -31.323 -1.665 1.553  0.360  C9  A1H6R 19 
A1H6R C12 C16 C 0 1 N N N N N N 6.501  -27.968 -29.934 -3.760 2.817  0.702  C12 A1H6R 20 
A1H6R C11 C17 C 0 1 N N N N N N 5.836  -28.782 -31.042 -2.906 3.489  -0.393 C11 A1H6R 21 
A1H6R H2  H2  H 0 1 N N N N N N 9.531  -29.046 -37.318 3.899  2.867  -0.821 H2  A1H6R 22 
A1H6R H3  H3  H 0 1 N N N N N N 10.939 -28.791 -38.403 5.156  1.906  -1.635 H3  A1H6R 23 
A1H6R H4  H4  H 0 1 N N N N N N 11.866 -27.100 -36.901 4.864  0.103  0.043  H4  A1H6R 24 
A1H6R H5  H5  H 0 1 N N N N N N 10.152 -26.684 -37.241 5.290  1.643  0.827  H5  A1H6R 25 
A1H6R H6  H6  H 0 1 N N N N N N 10.751 -26.416 -34.812 3.436  0.516  2.028  H6  A1H6R 26 
A1H6R H7  H7  H 0 1 N N N N N N 9.451  -27.628 -35.075 2.895  2.056  1.318  H7  A1H6R 27 
A1H6R H10 H10 H 0 1 N N N N N N 6.780  -29.792 -32.723 -1.099 2.751  -1.380 H10 A1H6R 28 
A1H6R H11 H11 H 0 1 N N N N N N 6.904  -30.675 -31.163 -2.548 1.724  -1.634 H11 A1H6R 29 
A1H6R H12 H12 H 0 1 N N N N N N 8.192  -29.097 -29.150 -3.548 0.679  1.000  H12 A1H6R 30 
A1H6R H13 H13 H 0 1 N N N N N N 8.616  -27.468 -29.777 -2.742 1.678  2.242  H13 A1H6R 31 
A1H6R H14 H14 H 0 1 N N N N N N 11.469 -33.756 -31.396 -1.874 -4.294 -1.083 H14 A1H6R 32 
A1H6R H15 H15 H 0 1 N N N N N N 12.114 -32.784 -30.030 -2.143 -3.430 0.465  H15 A1H6R 33 
A1H6R H16 H16 H 0 1 N N N N N N 12.475 -28.080 -31.674 1.445  -1.369 2.238  H16 A1H6R 34 
A1H6R H17 H17 H 0 1 N N N N N N 10.415 -27.597 -32.765 0.532  1.244  1.360  H17 A1H6R 35 
A1H6R H18 H18 H 0 1 N N N N N N 12.416 -28.231 -34.678 2.502  -0.709 0.085  H18 A1H6R 36 
A1H6R H19 H19 H 0 1 N N N N N N 11.132 -30.859 -36.981 2.964  1.643  -2.764 H19 A1H6R 37 
A1H6R H20 H20 H 0 1 N N N N N N 12.466 -29.685 -36.719 3.506  0.103  -2.054 H20 A1H6R 38 
A1H6R H21 H21 H 0 1 N N N N N N 9.988  -30.046 -34.951 1.111  0.515  -1.563 H21 A1H6R 39 
A1H6R H22 H22 H 0 1 N N N N N N 11.660 -30.575 -34.563 1.536  2.055  -0.779 H22 A1H6R 40 
A1H6R H23 H23 H 0 1 N N N N N N 13.591 -30.481 -32.159 1.610  -3.159 -0.339 H23 A1H6R 41 
A1H6R H24 H24 H 0 1 N N N N N N 12.664 -31.203 -33.518 1.131  -2.998 1.374  H24 A1H6R 42 
A1H6R H25 H25 H 0 1 N N N N N N 13.028 -33.057 -32.608 0.214  -4.882 -0.431 H25 A1H6R 43 
A1H6R H27 H27 H 0 1 N N N N N N 10.508 -32.185 -32.296 -0.537 -2.455 -1.987 H27 A1H6R 44 
A1H6R H28 H28 H 0 1 N N N N N N 8.303  -28.113 -32.035 -0.856 2.037  0.906  H28 A1H6R 45 
A1H6R H29 H29 H 0 1 N N N N N N 6.390  -26.892 -30.135 -4.720 2.508  0.289  H29 A1H6R 46 
A1H6R H30 H30 H 0 1 N N N N N N 6.046  -28.208 -28.962 -3.915 3.507  1.531  H30 A1H6R 47 
A1H6R H31 H31 H 0 1 N N N N N N 5.434  -28.111 -31.815 -2.299 4.288  0.033  H31 A1H6R 48 
A1H6R H32 H32 H 0 1 N N N N N N 5.021  -29.392 -30.626 -3.542 3.875  -1.190 H32 A1H6R 49 
# 
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 
A1H6R C4  C5  SING N N 1  
A1H6R C4  C3  SING N N 2  
A1H6R C5  C6  SING N N 3  
A1H6R C3  C2  SING N N 4  
A1H6R C6  C1  SING N N 5  
A1H6R C2  C1  SING N N 6  
A1H6R C1  C   SING N N 7  
A1H6R C   O   SING N N 8  
A1H6R C   C7  SING N N 9  
A1H6R C16 N   SING N N 10 
A1H6R C16 N1  SING N N 11 
A1H6R C7  N1  SING N N 12 
A1H6R C7  C8  DOUB N N 13 
A1H6R N   C15 SING N N 14 
A1H6R N1  C14 SING N N 15 
A1H6R C10 C9  SING N N 16 
A1H6R C10 C11 SING N N 17 
A1H6R C8  C9  SING N N 18 
A1H6R C8  S   SING N N 19 
A1H6R C14 C15 SING N N 20 
A1H6R C14 S   SING N N 21 
A1H6R C9  C13 SING N N 22 
A1H6R C11 C12 SING N N 23 
A1H6R C12 C13 SING N N 24 
A1H6R C4  H2  SING N N 25 
A1H6R C4  H3  SING N N 26 
A1H6R C5  H4  SING N N 27 
A1H6R C5  H5  SING N N 28 
A1H6R C6  H6  SING N N 29 
A1H6R C6  H7  SING N N 30 
A1H6R C10 H10 SING N N 31 
A1H6R C10 H11 SING N N 32 
A1H6R C13 H12 SING N N 33 
A1H6R C13 H13 SING N N 34 
A1H6R C15 H14 SING N N 35 
A1H6R C15 H15 SING N N 36 
A1H6R O   H16 SING N N 37 
A1H6R C   H17 SING N N 38 
A1H6R C1  H18 SING N N 39 
A1H6R C3  H19 SING N N 40 
A1H6R C3  H20 SING N N 41 
A1H6R C2  H21 SING N N 42 
A1H6R C2  H22 SING N N 43 
A1H6R C16 H23 SING N N 44 
A1H6R C16 H24 SING N N 45 
A1H6R N   H25 SING N N 46 
A1H6R C14 H27 SING N N 47 
A1H6R C9  H28 SING N N 48 
A1H6R C12 H29 SING N N 49 
A1H6R C12 H30 SING N N 50 
A1H6R C11 H31 SING N N 51 
A1H6R C11 H32 SING N N 52 
# 
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 
A1H6R InChI            InChI                1.06  "InChI=1S/C17H28N2OS/c20-16(12-6-2-1-3-7-12)15-17(13-8-4-5-9-13)21-14-10-18-11-19(14)15/h12-14,16,18,20H,1-11H2/t14-,16+/m1/s1" 
A1H6R InChIKey         InChI                1.06  HFSRQYZGWAJUJK-ZBFHGGJFSA-N                                                                                                     
A1H6R SMILES_CANONICAL CACTVS               3.385 "O[C@@H](C1CCCCC1)C2=C(S[C@@H]3CNCN23)C4CCCC4"                                                                                  
A1H6R SMILES           CACTVS               3.385 "O[CH](C1CCCCC1)C2=C(S[CH]3CNCN23)C4CCCC4"                                                                                      
A1H6R SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C1CCC(CC1)[C@@H](C2=C(S[C@H]3N2CNC3)C4CCCC4)O"                                                                                 
A1H6R SMILES           "OpenEye OEToolkits" 2.0.7 "C1CCC(CC1)C(C2=C(SC3N2CNC3)C4CCCC4)O"                                                                                          
# 
_pdbx_chem_comp_identifier.comp_id           A1H6R 
_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        "(~{S})-[(7~{a}~{R})-2-cyclopentyl-5,6,7,7~{a}-tetrahydroimidazo[5,1-b][1,3]thiazol-3-yl]-cyclohexyl-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 
A1H6R "Create component" 2024-03-26 PDBE 
A1H6R "Modify formula"   2024-04-05 EBI  
A1H6R "Initial release"  2025-03-05 RCSB 
# 
