data_CXL # _chem_comp.id CXL _chem_comp.name CYCLOHEXANOL _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H12 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _chem_comp.pdbx_modified_date 2011-06-04 _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 100.159 _chem_comp.one_letter_code ? _chem_comp.three_letter_code CXL _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1HDX _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 CXL C1 C1 C 0 1 N N N -1.005 0.566 -63.839 -0.027 -0.327 0.976 C1 CXL 1 CXL C2 C2 C 0 1 N N N -1.799 1.644 -63.091 -1.263 0.207 0.250 C2 CXL 2 CXL C3 C3 C 0 1 N N N -3.270 1.229 -62.851 -1.232 -0.243 -1.210 C3 CXL 3 CXL C4 C4 C 0 1 N N N -4.018 0.813 -64.143 0.030 0.298 -1.884 C4 CXL 4 CXL C5 C5 C 0 1 N N N -3.197 -0.231 -64.950 1.265 -0.237 -1.159 C5 CXL 5 CXL C6 C6 C 0 1 N N N -1.742 0.263 -65.197 1.234 0.214 0.302 C6 CXL 6 CXL O O O 0 1 N N N 0.325 1.077 -64.121 -0.056 0.094 2.341 O CXL 7 CXL H1 H1 H 0 1 N N N -0.929 -0.362 -63.226 -0.023 -1.416 0.932 H1 CXL 8 CXL H21 1H2 H 0 1 N N N -1.297 1.922 -62.134 -2.162 -0.178 0.731 H21 CXL 9 CXL H22 2H2 H 0 1 N N N -1.738 2.625 -63.615 -1.267 1.296 0.294 H22 CXL 10 CXL H31 1H3 H 0 1 N N N -3.331 0.422 -62.083 -1.228 -1.332 -1.254 H31 CXL 11 CXL H32 2H3 H 0 1 N N N -3.824 2.036 -62.317 -2.112 0.137 -1.727 H32 CXL 12 CXL H41 1H4 H 0 1 N N N -5.047 0.445 -63.922 0.052 -0.023 -2.926 H41 CXL 13 CXL H42 2H4 H 0 1 N N N -4.284 1.697 -64.766 0.026 1.387 -1.841 H42 CXL 14 CXL H51 1H5 H 0 1 N N N -3.211 -1.231 -64.458 1.269 -1.326 -1.203 H51 CXL 15 CXL H52 2H5 H 0 1 N N N -3.705 -0.501 -65.904 2.165 0.148 -1.639 H52 CXL 16 CXL H61 1H6 H 0 1 N N N -1.718 1.143 -65.881 1.231 1.303 0.346 H61 CXL 17 CXL H62 2H6 H 0 1 N N N -1.165 -0.456 -65.824 2.115 -0.167 0.819 H62 CXL 18 CXL HO HO H 0 1 N N N 0.816 0.409 -64.584 0.737 -0.263 2.761 HO CXL 19 # 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 CXL C1 C2 SING N N 1 CXL C1 C6 SING N N 2 CXL C1 O SING N N 3 CXL C1 H1 SING N N 4 CXL C2 C3 SING N N 5 CXL C2 H21 SING N N 6 CXL C2 H22 SING N N 7 CXL C3 C4 SING N N 8 CXL C3 H31 SING N N 9 CXL C3 H32 SING N N 10 CXL C4 C5 SING N N 11 CXL C4 H41 SING N N 12 CXL C4 H42 SING N N 13 CXL C5 C6 SING N N 14 CXL C5 H51 SING N N 15 CXL C5 H52 SING N N 16 CXL C6 H61 SING N N 17 CXL C6 H62 SING N N 18 CXL O HO SING N N 19 # 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 CXL SMILES ACDLabs 10.04 OC1CCCCC1 CXL SMILES_CANONICAL CACTVS 3.341 OC1CCCCC1 CXL SMILES CACTVS 3.341 OC1CCCCC1 CXL SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C1CCC(CC1)O" CXL SMILES "OpenEye OEToolkits" 1.5.0 "C1CCC(CC1)O" CXL InChI InChI 1.03 InChI=1S/C6H12O/c7-6-4-2-1-3-5-6/h6-7H,1-5H2 CXL InChIKey InChI 1.03 HPXRVTGHNJAIIH-UHFFFAOYSA-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 CXL "SYSTEMATIC NAME" ACDLabs 10.04 cyclohexanol CXL "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 cyclohexanol # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site CXL "Create component" 1999-07-08 RCSB CXL "Modify descriptor" 2011-06-04 RCSB #