data_40O
# 
_chem_comp.id                                    40O 
_chem_comp.name                                  "(1R,2R)-cyclohexane-1,2-diol" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C6 H12 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2015-01-06 
_chem_comp.pdbx_modified_date                    2024-09-27 
_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                        116.158 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     40O 
_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        4XDV 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_chem_comp.pdbx_pcm                              Y 
# 
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_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_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 
40O C4  C1  C 0 1 N N N N N N 117.811 29.854 66.783 -0.672 1.455  0.167  C4  40O 1  
40O C5  C2  C 0 1 N N R N N N 118.677 30.833 66.036 0.578  0.705  -0.298 C5  40O 2  
40O C6  C3  C 0 1 N N R N N N 119.556 30.085 65.045 0.578  -0.704 0.298  C6  40O 3  
40O C1  C4  C 0 1 N N N N N N 119.741 28.622 65.388 -0.671 -1.456 -0.167 C1  40O 4  
40O C2  C5  C 0 1 N N N N N N 119.747 28.319 66.876 -1.921 -0.705 0.298  C2  40O 5  
40O C3  C6  C 0 1 N N N N N N 118.623 28.942 67.663 -1.921 0.704  -0.298 C3  40O 6  
40O O7  O1  O 0 1 N N N N N N 118.936 30.114 63.770 1.745  -1.405 -0.136 O7  40O 7  
40O O8  O2  O 0 1 N N N N N N 119.451 31.544 66.996 1.744  1.406  0.136  O8  40O 8  
40O H1  H1  H 0 1 N N N N N N 117.101 30.414 67.410 -0.672 1.521  1.255  H1  40O 9  
40O H2  H2  H 0 1 N N N N N N 117.255 29.244 66.056 -0.672 2.459  -0.258 H2  40O 10 
40O H3  H3  H 0 1 N N N N N N 118.032 31.529 65.481 0.578  0.638  -1.386 H3  40O 11 
40O H4  H4  H 0 1 N N N N N N 120.542 30.572 65.003 0.578  -0.638 1.386  H4  40O 12 
40O H5  H5  H 0 1 N N N N N N 118.920 28.054 64.925 -0.671 -1.522 -1.255 H5  40O 13 
40O H6  H6  H 0 1 N N N N N N 120.701 28.289 64.966 -0.671 -2.459 0.258  H6  40O 14 
40O H7  H7  H 0 1 N N N N N N 119.686 27.228 67.001 -2.810 -1.240 -0.033 H7  40O 15 
40O H8  H8  H 0 1 N N N N N N 120.697 28.683 67.293 -1.921 -0.639 1.386  H8  40O 16 
40O H9  H9  H 0 1 N N N N N N 119.043 29.523 68.498 -2.811 1.239  0.033  H9  40O 17 
40O H10 H10 H 0 1 N N N N N N 117.974 28.147 68.059 -1.921 0.638  -1.386 H10 40O 18 
40O H11 H11 H 0 1 N N N N N N 118.796 31.016 63.506 1.811  -2.308 0.205  H11 40O 19 
40O H12 H12 H 0 1 N N N N N N 118.872 31.998 67.597 1.810  2.309  -0.205 H12 40O 20 
# 
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 
40O O7 C6  SING N N 1  
40O C6 C1  SING N N 2  
40O C6 C5  SING N N 3  
40O C1 C2  SING N N 4  
40O C5 C4  SING N N 5  
40O C5 O8  SING N N 6  
40O C4 C3  SING N N 7  
40O C2 C3  SING N N 8  
40O C4 H1  SING N N 9  
40O C4 H2  SING N N 10 
40O C5 H3  SING N N 11 
40O C6 H4  SING N N 12 
40O C1 H5  SING N N 13 
40O C1 H6  SING N N 14 
40O C2 H7  SING N N 15 
40O C2 H8  SING N N 16 
40O C3 H9  SING N N 17 
40O C3 H10 SING N N 18 
40O O7 H11 SING N N 19 
40O O8 H12 SING N N 20 
# 
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 
40O SMILES           ACDLabs              12.01 OC1CCCCC1O                                                     
40O InChI            InChI                1.03  "InChI=1S/C6H12O2/c7-5-3-1-2-4-6(5)8/h5-8H,1-4H2/t5-,6-/m1/s1" 
40O InChIKey         InChI                1.03  PFURGBBHAOXLIO-PHDIDXHHSA-N                                    
40O SMILES_CANONICAL CACTVS               3.385 "O[C@@H]1CCCC[C@H]1O"                                          
40O SMILES           CACTVS               3.385 "O[CH]1CCCC[CH]1O"                                             
40O SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "C1CC[C@H]([C@@H](C1)O)O"                                      
40O SMILES           "OpenEye OEToolkits" 1.9.2 "C1CCC(C(C1)O)O"                                               
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
40O "SYSTEMATIC NAME" ACDLabs              12.01 "(1R,2R)-cyclohexane-1,2-diol" 
40O "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "(1R,2R)-cyclohexane-1,2-diol" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
40O "Create component" 2015-01-06 RCSB 
40O "Initial release"  2015-07-15 RCSB 
40O "Modify PCM"       2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            40O 
_pdbx_chem_comp_pcm.modified_residue_id                ASP 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           "Covalent chemical modification" 
_pdbx_chem_comp_pcm.position                           "Amino-acid side chain" 
_pdbx_chem_comp_pcm.polypeptide_position               "Any position" 
_pdbx_chem_comp_pcm.comp_id_linking_atom               C6 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   OD1 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
