data_A1H6U
# 
_chem_comp.id                                    A1H6U 
_chem_comp.name                                  "(~{S})-cyclohexyl(imidazo[1,5-a]pyridin-5-yl)methanol" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H18 N2 O" 
_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                        230.306 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1H6U 
_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        9ESF 
_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 
A1H6U C5  C1  C 0 1 Y N N N N N 20.132 74.904 24.901 2.540  2.179  0.048  C5  A1H6U 1  
A1H6U C6  C2  C 0 1 Y N N N N N 20.110 74.457 23.535 1.307  1.921  -0.581 C6  A1H6U 2  
A1H6U C7  C3  C 0 1 Y N N N N N 23.828 75.290 25.055 3.170  -1.381 0.972  C7  A1H6U 3  
A1H6U C8  C4  C 0 1 Y N N N N N 23.748 74.509 23.084 1.268  -1.705 -0.008 C8  A1H6U 4  
A1H6U C13 C5  C 0 1 N N N N N N 21.205 69.868 22.445 -2.714 0.486  1.835  C13 A1H6U 5  
A1H6U O   O1  O 0 1 N N N N N N 22.086 74.395 20.680 -0.338 -0.577 -2.334 O   A1H6U 6  
A1H6U C1  C6  C 0 1 N N S N N N 21.259 73.615 21.537 -0.505 0.414  -1.318 C1  A1H6U 7  
A1H6U CA  C7  C 0 1 Y N N N N N 21.265 74.194 22.914 0.817  0.668  -0.641 CA  A1H6U 8  
A1H6U N   N1  N 0 1 Y N N N N N 22.453 74.539 23.535 1.511  -0.379 -0.092 N   A1H6U 9  
A1H6U C3  C8  C 0 1 Y N N N N N 22.500 75.030 24.808 2.724  -0.152 0.529  C3  A1H6U 10 
A1H6U CG2 C9  C 0 1 Y N N N N N 21.290 75.171 25.514 3.247  1.155  0.594  CG2 A1H6U 11 
A1H6U N2  N2  N 0 1 Y N N N N N 24.604 74.955 23.975 2.256  -2.288 0.623  N2  A1H6U 12 
A1H6U C9  C10 C 0 1 N N N N N N 21.665 72.151 21.518 -1.520 -0.080 -0.285 C9  A1H6U 13 
A1H6U CD1 C11 C 0 1 N N N N N N 21.761 71.568 20.113 -2.863 -0.338 -0.973 CD1 A1H6U 14 
A1H6U CG1 C12 C 0 1 N N N N N N 22.212 70.112 20.139 -3.878 -0.832 0.060  CG1 A1H6U 15 
A1H6U C12 C13 C 0 1 N N N N N N 21.386 69.234 21.075 -4.057 0.229  1.147  C12 A1H6U 16 
A1H6U C14 C14 C 0 1 N N N N N N 20.712 71.301 22.349 -1.699 0.981  0.802  C14 A1H6U 17 
A1H6U H4  H1  H 0 1 N N N N N N 19.203 75.026 25.438 2.925  3.187  0.092  H4  A1H6U 18 
A1H6U H5  H2  H 0 1 N N N N N N 19.171 74.335 23.016 0.748  2.735  -1.018 H5  A1H6U 19 
A1H6U H6  H3  H 0 1 N N N N N N 24.209 75.703 25.977 4.090  -1.573 1.503  H6  A1H6U 20 
A1H6U H7  H4  H 0 1 N N N N N N 24.033 74.157 22.103 0.396  -2.206 -0.400 H7  A1H6U 21 
A1H6U H16 H5  H 0 1 N N N N N N 20.472 69.278 23.015 -2.842 1.242  2.610  H16 A1H6U 22 
A1H6U H15 H6  H 0 1 N N N N N N 22.171 69.860 22.971 -2.354 -0.438 2.285  H15 A1H6U 23 
A1H6U H1  H7  H 0 1 N N N N N N 22.078 74.022 19.806 -0.018 -1.428 -2.004 H1  A1H6U 24 
A1H6U H2  H8  H 0 1 N N N N N N 20.226 73.669 21.162 -0.866 1.339  -1.768 H2  A1H6U 25 
A1H6U H3  H9  H 0 1 N N N N N N 21.297 75.493 26.545 4.194  1.342  1.078  H3  A1H6U 26 
A1H6U H8  H10 H 0 1 N N N N N N 22.662 72.076 21.977 -1.160 -1.005 0.165  H8  A1H6U 27 
A1H6U H10 H11 H 0 1 N N N N N N 20.773 71.627 19.634 -3.224 0.587  -1.423 H10 A1H6U 28 
A1H6U H9  H12 H 0 1 N N N N N N 22.486 72.156 19.531 -2.735 -1.094 -1.748 H9  A1H6U 29 
A1H6U H12 H13 H 0 1 N N N N N N 22.133 69.705 19.120 -4.834 -1.016 -0.430 H12 A1H6U 30 
A1H6U H11 H14 H 0 1 N N N N N N 23.262 70.079 20.467 -3.517 -1.757 0.510  H11 A1H6U 31 
A1H6U H13 H15 H 0 1 N N N N N N 20.395 69.072 20.626 -4.780 -0.123 1.883  H13 A1H6U 32 
A1H6U H14 H16 H 0 1 N N N N N N 21.896 68.267 21.197 -4.418 1.153  0.697  H14 A1H6U 33 
A1H6U H18 H17 H 0 1 N N N N N N 19.718 71.309 21.877 -2.060 1.905  0.352  H18 A1H6U 34 
A1H6U H17 H18 H 0 1 N N N N N N 20.641 71.726 23.361 -0.743 1.164  1.292  H17 A1H6U 35 
# 
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 
A1H6U O   C1  SING N N 1  
A1H6U C1  CA  SING N N 2  
A1H6U CA  N   SING Y N 3  
A1H6U N   C3  SING Y N 4  
A1H6U C3  CG2 SING Y N 5  
A1H6U CG2 C5  DOUB Y N 6  
A1H6U C5  C6  SING Y N 7  
A1H6U C3  C7  DOUB Y N 8  
A1H6U C7  N2  SING Y N 9  
A1H6U N2  C8  DOUB Y N 10 
A1H6U C1  C9  SING N N 11 
A1H6U C9  CD1 SING N N 12 
A1H6U CD1 CG1 SING N N 13 
A1H6U CG1 C12 SING N N 14 
A1H6U C12 C13 SING N N 15 
A1H6U C13 C14 SING N N 16 
A1H6U CA  C6  DOUB Y N 17 
A1H6U C8  N   SING Y N 18 
A1H6U C14 C9  SING N N 19 
A1H6U C5  H4  SING N N 20 
A1H6U C6  H5  SING N N 21 
A1H6U C7  H6  SING N N 22 
A1H6U C8  H7  SING N N 23 
A1H6U C13 H16 SING N N 24 
A1H6U C13 H15 SING N N 25 
A1H6U O   H1  SING N N 26 
A1H6U C1  H2  SING N N 27 
A1H6U CG2 H3  SING N N 28 
A1H6U C9  H8  SING N N 29 
A1H6U CD1 H10 SING N N 30 
A1H6U CD1 H9  SING N N 31 
A1H6U CG1 H12 SING N N 32 
A1H6U CG1 H11 SING N N 33 
A1H6U C12 H13 SING N N 34 
A1H6U C12 H14 SING N N 35 
A1H6U C14 H18 SING N N 36 
A1H6U C14 H17 SING N N 37 
# 
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 
A1H6U InChI            InChI                1.06  "InChI=1S/C14H18N2O/c17-14(11-5-2-1-3-6-11)13-8-4-7-12-9-15-10-16(12)13/h4,7-11,14,17H,1-3,5-6H2" 
A1H6U InChIKey         InChI                1.06  MHPBLJWAAANDQV-UHFFFAOYSA-N                                                                       
A1H6U SMILES_CANONICAL CACTVS               3.385 "O[C@@H](C1CCCCC1)c2cccc3cncn23"                                                                  
A1H6U SMILES           CACTVS               3.385 "O[CH](C1CCCCC1)c2cccc3cncn23"                                                                    
A1H6U SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc2cncn2c(c1)[C@H](C3CCCCC3)O"                                                                 
A1H6U SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc2cncn2c(c1)C(C3CCCCC3)O"                                                                     
# 
_pdbx_chem_comp_identifier.comp_id           A1H6U 
_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})-cyclohexyl(imidazo[1,5-a]pyridin-5-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 
A1H6U "Create component" 2024-03-26 PDBE 
A1H6U "Initial release"  2025-03-05 RCSB 
# 
