data_A1IH8
# 
_chem_comp.id                                    A1IH8 
_chem_comp.name                                  "[4-(hydroxymethyl)cyclohexyl]methanol" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H16 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-07-16 
_chem_comp.pdbx_modified_date                    2025-07-18 
_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                        144.211 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IH8 
_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        9G46 
_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 
A1IH8 C01 C1  C 0 1 N N N N N N 34.121 -9.426  1.777 0.717  1.499  0.266  C01 A1IH8 1  
A1IH8 C02 C2  C 0 1 N N N N N N 34.734 -10.562 1.071 -0.717 1.499  -0.266 C02 A1IH8 2  
A1IH8 C03 C3  C 0 1 N N N N N N 35.798 -11.239 1.946 -1.446 0.249  0.233  C03 A1IH8 3  
A1IH8 C09 C4  C 0 1 N N N N N N 36.380 -12.351 1.105 -2.881 0.250  -0.300 C09 A1IH8 4  
A1IH8 O10 O1  O 0 1 N N N N N N 37.543 -12.931 1.734 -3.596 -0.854 0.259  O10 A1IH8 5  
A1IH8 C04 C5  C 0 1 N N N N N N 36.808 -10.168 2.324 -0.717 -1.000 -0.266 C04 A1IH8 6  
A1IH8 C05 C6  C 0 1 N N N N N N 36.168 -9.053  3.142 0.717  -1.000 0.266  C05 A1IH8 7  
A1IH8 C06 C7  C 0 1 N N N N N N 35.060 -8.367  2.248 1.446  0.250  -0.232 C06 A1IH8 8  
A1IH8 C07 C8  C 0 1 N N N N N N 34.245 -7.302  3.056 2.881  0.249  0.300  C07 A1IH8 9  
A1IH8 O08 O2  O 0 1 N N N N N N 35.179 -6.267  3.427 3.596  -0.854 -0.259 O08 A1IH8 10 
A1IH8 H1  H1  H 0 1 N N N N N N 33.398 -8.956  1.094 1.237  2.389  -0.089 H1  A1IH8 11 
A1IH8 H2  H2  H 0 1 N N N N N N 33.591 -9.822  2.656 0.700  1.498  1.356  H2  A1IH8 12 
A1IH8 H3  H3  H 0 1 N N N N N N 33.953 -11.295 0.821 -1.237 2.389  0.090  H3  A1IH8 13 
A1IH8 H4  H4  H 0 1 N N N N N N 35.206 -10.199 0.146 -0.700 1.499  -1.356 H4  A1IH8 14 
A1IH8 H5  H5  H 0 1 N N N N N N 35.330 -11.653 2.851 -1.463 0.249  1.322  H5  A1IH8 15 
A1IH8 H6  H6  H 0 1 N N N N N N 36.668 -11.945 0.124 -3.372 1.181  -0.019 H6  A1IH8 16 
A1IH8 H7  H7  H 0 1 N N N N N N 35.619 -13.133 0.969 -2.865 0.160  -1.386 H7  A1IH8 17 
A1IH8 H8  H8  H 0 1 N N N N N N 37.887 -13.626 1.185 -4.515 -0.917 -0.036 H8  A1IH8 18 
A1IH8 H9  H9  H 0 1 N N N N N N 37.611 -10.629 2.917 -1.237 -1.890 0.089  H9  A1IH8 19 
A1IH8 H10 H10 H 0 1 N N N N N N 37.232 -9.737  1.405 -0.700 -0.999 -1.356 H10 A1IH8 20 
A1IH8 H11 H11 H 0 1 N N N N N N 36.931 -8.313  3.425 0.700  -1.000 1.356  H11 A1IH8 21 
A1IH8 H12 H12 H 0 1 N N N N N N 35.709 -9.472  4.050 1.237  -1.890 -0.089 H12 A1IH8 22 
A1IH8 H13 H13 H 0 1 N N N N N N 35.544 -7.878  1.389 1.463  0.250  -1.322 H13 A1IH8 23 
A1IH8 H14 H14 H 0 1 N N N N N N 33.442 -6.883  2.431 3.372  1.181  0.019  H14 A1IH8 24 
A1IH8 H15 H15 H 0 1 N N N N N N 33.808 -7.760  3.956 2.865  0.160  1.386  H15 A1IH8 25 
A1IH8 H16 H16 H 0 1 N N N N N N 34.727 -5.594  3.922 4.515  -0.917 0.035  H16 A1IH8 26 
# 
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 
A1IH8 C02 C01 SING N N 1  
A1IH8 C02 C03 SING N N 2  
A1IH8 C09 O10 SING N N 3  
A1IH8 C09 C03 SING N N 4  
A1IH8 C01 C06 SING N N 5  
A1IH8 C03 C04 SING N N 6  
A1IH8 C06 C07 SING N N 7  
A1IH8 C06 C05 SING N N 8  
A1IH8 C04 C05 SING N N 9  
A1IH8 C07 O08 SING N N 10 
A1IH8 C01 H1  SING N N 11 
A1IH8 C01 H2  SING N N 12 
A1IH8 C02 H3  SING N N 13 
A1IH8 C02 H4  SING N N 14 
A1IH8 C03 H5  SING N N 15 
A1IH8 C09 H6  SING N N 16 
A1IH8 C09 H7  SING N N 17 
A1IH8 O10 H8  SING N N 18 
A1IH8 C04 H9  SING N N 19 
A1IH8 C04 H10 SING N N 20 
A1IH8 C05 H11 SING N N 21 
A1IH8 C05 H12 SING N N 22 
A1IH8 C06 H13 SING N N 23 
A1IH8 C07 H14 SING N N 24 
A1IH8 C07 H15 SING N N 25 
A1IH8 O08 H16 SING N N 26 
# 
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 
A1IH8 InChI            InChI                1.06  "InChI=1S/C8H16O2/c9-5-7-1-2-8(6-10)4-3-7/h7-10H,1-6H2/t7-,8-" 
A1IH8 InChIKey         InChI                1.06  YIMQCDZDWXUDCA-ZKCHVHJHSA-N                                    
A1IH8 SMILES_CANONICAL CACTVS               3.385 "OC[C@@H]1CC[C@@H](CO)CC1"                                     
A1IH8 SMILES           CACTVS               3.385 "OC[CH]1CC[CH](CO)CC1"                                         
A1IH8 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C1CC(CCC1CO)CO"                                               
A1IH8 SMILES           "OpenEye OEToolkits" 2.0.7 "C1CC(CCC1CO)CO"                                               
# 
_pdbx_chem_comp_identifier.comp_id           A1IH8 
_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        "[4-(hydroxymethyl)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 
A1IH8 "Create component" 2024-07-16 PDBE 
A1IH8 "Initial release"  2025-07-23 RCSB 
# 
