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 2015-07-10 _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 # 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 40O C4 C1 C 0 1 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 118.677 30.833 66.036 0.578 0.705 -0.298 C5 40O 2 40O C6 C3 C 0 1 N N R 119.556 30.085 65.045 0.578 -0.704 0.298 C6 40O 3 40O C1 C4 C 0 1 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 119.747 28.319 66.876 -1.921 -0.705 0.298 C2 40O 5 40O C3 C6 C 0 1 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 118.936 30.114 63.770 1.745 -1.405 -0.136 O7 40O 7 40O O8 O2 O 0 1 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 117.101 30.414 67.410 -0.672 1.521 1.255 H1 40O 9 40O H2 H2 H 0 1 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 118.032 31.529 65.481 0.578 0.638 -1.386 H3 40O 11 40O H4 H4 H 0 1 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 118.920 28.054 64.925 -0.671 -1.522 -1.255 H5 40O 13 40O H6 H6 H 0 1 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 119.686 27.228 67.001 -2.810 -1.240 -0.033 H7 40O 15 40O H8 H8 H 0 1 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 119.043 29.523 68.498 -2.811 1.239 0.033 H9 40O 17 40O H10 H10 H 0 1 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 118.796 31.016 63.506 1.811 -2.308 0.205 H11 40O 19 40O H12 H12 H 0 1 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 #