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 #