data_CBU
# 
_chem_comp.id                                    CBU 
_chem_comp.name                                  "(1R,2R,3S,4S,5S,6S)-CYCLOHEXANE-1,2,3,4,5,6-HEXOL" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             ? 
_chem_comp.formula                               "C6 H12 O6" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2008-05-03 
_chem_comp.pdbx_modified_date                    2011-06-04 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        180.156 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     CBU 
_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        2VT0 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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.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 
CBU C1  C1  C 0 1 N N N -26.704 -17.481 -43.219 0.730  -1.061 -0.139 C1  CBU 1  
CBU C2  C2  C 0 1 N N N -25.893 -16.414 -42.439 -0.771 -1.040 0.154  C2  CBU 2  
CBU C3  C3  C 0 1 N N N -24.578 -16.897 -42.037 -1.394 0.212  -0.466 C3  CBU 3  
CBU C4  C4  C 0 1 N N N -24.708 -18.133 -41.109 -0.740 1.458  0.134  C4  CBU 4  
CBU C5  C5  C 0 1 N N N -25.494 -19.255 -41.818 0.762  1.437  -0.159 C5  CBU 5  
CBU C6  C6  C 0 1 N N N -26.913 -18.678 -42.273 1.385  0.185  0.461  C6  CBU 6  
CBU O1  O1  O 0 1 N N N -27.929 -16.878 -43.617 1.312  -2.231 0.440  O1  CBU 7  
CBU O2  O2  O 0 1 N N N -25.658 -15.184 -43.236 -1.382 -2.204 -0.407 O2  CBU 8  
CBU O3  O3  O 0 1 N N N -23.880 -15.742 -41.426 -2.797 0.232  -0.193 O3  CBU 9  
CBU O4  O4  O 0 1 N N N -25.420 -17.714 -39.977 -0.950 1.472  1.547  O4  CBU 10 
CBU O6  O6  O 0 1 N N N -27.623 -19.688 -42.882 2.787  0.165  0.188  O6  CBU 11 
CBU OXT OXT O 0 1 N Y N -24.441 -19.525 -42.802 0.971  1.423  -1.573 OXT CBU 12 
CBU H1  H1  H 0 1 N N N -26.192 -17.842 -44.123 0.890  -1.072 -1.217 H1  CBU 13 
CBU H2  H2  H 0 1 N N N -26.513 -16.194 -41.558 -0.931 -1.030 1.232  H2  CBU 14 
CBU H6  H6  H 0 1 N N N -27.485 -18.321 -41.404 1.225  0.195  1.539  H6  CBU 15 
CBU HA  HA  H 0 1 N N N -28.479 -16.744 -42.854 2.265  -2.310 0.294  HA  CBU 16 
CBU H3  H3  H 0 1 N N N -23.982 -17.261 -42.887 -1.235 0.201  -1.545 H3  CBU 17 
CBU HB  HB  H 0 1 N N N -25.608 -14.434 -42.655 -2.336 -2.257 -0.259 HB  CBU 18 
CBU H4  H4  H 0 1 N N N -23.715 -18.525 -40.843 -1.184 2.350  -0.308 H4  CBU 19 
CBU HC  HC  H 0 1 N N N -23.731 -15.914 -40.504 -3.258 0.999  -0.557 HC  CBU 20 
CBU H5  H5  H 0 1 N N N -25.838 -20.171 -41.315 1.228  2.325  0.268  H5  CBU 21 
CBU HD  HD  H 0 1 N N N -24.823 -17.619 -39.244 -0.561 2.236  1.995  HD  CBU 22 
CBU HOT HOT H 0 1 N N N -24.825 -19.583 -43.669 1.902  1.409  -1.832 HOT CBU 23 
CBU HE  HE  H 0 1 N N N -27.787 -19.458 -43.789 3.267  0.927  0.539  HE  CBU 24 
# 
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 
CBU C1  C2  SING N N 1  
CBU C1  C6  SING N N 2  
CBU C1  O1  SING N N 3  
CBU C2  C3  SING N N 4  
CBU C2  O2  SING N N 5  
CBU C3  C4  SING N N 6  
CBU C3  O3  SING N N 7  
CBU C4  C5  SING N N 8  
CBU C4  O4  SING N N 9  
CBU C5  C6  SING N N 10 
CBU C5  OXT SING N N 11 
CBU C6  O6  SING N N 12 
CBU C1  H1  SING N N 13 
CBU C2  H2  SING N N 14 
CBU C6  H6  SING N N 15 
CBU O1  HA  SING N N 16 
CBU C3  H3  SING N N 17 
CBU O2  HB  SING N N 18 
CBU C4  H4  SING N N 19 
CBU O3  HC  SING N N 20 
CBU C5  H5  SING N N 21 
CBU O4  HD  SING N N 22 
CBU OXT HOT SING N N 23 
CBU O6  HE  SING N N 24 
# 
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 
CBU SMILES           ACDLabs              10.04 "OC1C(O)C(O)C(O)C(O)C1O"                                                         
CBU SMILES_CANONICAL CACTVS               3.341 "O[C@H]1[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H]1O"                              
CBU SMILES           CACTVS               3.341 "O[CH]1[CH](O)[CH](O)[CH](O)[CH](O)[CH]1O"                                       
CBU SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C1(C(C(C(C(C1O)O)O)O)O)O"                                                       
CBU SMILES           "OpenEye OEToolkits" 1.5.0 "C1(C(C(C(C(C1O)O)O)O)O)O"                                                       
CBU InChI            InChI                1.03  "InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4-,5+,6+/m0/s1" 
CBU InChIKey         InChI                1.03  CDAISMWEOUEBRE-LKPKBOIGSA-N                                                      
# 
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 
CBU "SYSTEMATIC NAME" ACDLabs              10.04 "(1R,2R,3S,4S,5S,6S)-cyclohexane-1,2,3,4,5,6-hexol" 
CBU "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 cyclohexane-1,2,3,4,5,6-hexol                       
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
CBU "Create component"  2008-05-03 EBI  
CBU "Modify descriptor" 2011-06-04 RCSB 
# 
