data_CNL # _chem_comp.id CNL _chem_comp.name "1,3,3-TRIMETHYL-2-OXABICYCLO[2.2.2]OCTANE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H18 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "1,8-CINEOLE" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2005-04-04 _chem_comp.pdbx_modified_date 2020-06-17 _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 154.249 _chem_comp.one_letter_code ? _chem_comp.three_letter_code CNL _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 1T2B _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 CNL C1 C1 C 0 1 N N N 8.447 -3.839 48.817 1.173 -0.385 -0.005 C1 CNL 1 CNL C2 C2 C 0 1 N N N 9.521 -4.313 49.879 1.231 0.515 -1.239 C2 CNL 2 CNL C3 C3 C 0 1 N N N 9.692 -3.216 51.027 0.006 1.437 -1.233 C3 CNL 3 CNL C4 C4 C 0 1 N N N 8.741 -1.952 50.746 -0.828 1.104 0.011 C4 CNL 4 CNL C5 C5 C 0 1 N N N 7.258 -2.530 50.758 0.007 1.412 1.261 C5 CNL 5 CNL C6 C6 C 0 1 N N N 7.080 -3.635 49.606 1.215 0.466 1.266 C6 CNL 6 CNL C7 C7 C 0 1 N N N 8.297 -4.873 47.695 2.391 -1.312 -0.015 C7 CNL 7 CNL C8 C8 C 0 1 N N N 9.080 -1.390 49.280 -1.161 -0.387 -0.004 C8 CNL 8 CNL C9 C9 C 0 1 N N N 10.515 -0.851 49.155 -1.978 -0.728 1.243 C9 CNL 9 CNL C10 C10 C 0 1 N N N 8.242 -0.188 48.829 -1.999 -0.697 -1.247 C10 CNL 10 CNL O O O 0 1 N N N 8.889 -2.495 48.297 -0.003 -1.177 -0.035 O CNL 11 CNL H21 1H2 H 0 1 N N N 9.275 -5.316 50.297 2.141 1.115 -1.213 H21 CNL 12 CNL H22 2H2 H 0 1 N N N 10.495 -4.566 49.399 1.221 -0.099 -2.140 H22 CNL 13 CNL H31 1H3 H 0 1 N N N 9.519 -3.647 52.040 -0.588 1.269 -2.131 H31 CNL 14 CNL H32 2H3 H 0 1 N N N 10.757 -2.912 51.154 0.328 2.478 -1.193 H32 CNL 15 CNL H4 H4 H 0 1 N N N 8.872 -1.134 51.492 -1.741 1.699 0.018 H4 CNL 16 CNL H51 1H5 H 0 1 N N N 6.974 -2.925 51.761 -0.593 1.247 2.156 H51 CNL 17 CNL H52 2H5 H 0 1 N N N 6.495 -1.720 50.678 0.349 2.446 1.231 H52 CNL 18 CNL H61 1H6 H 0 1 N N N 6.237 -3.386 48.919 1.170 -0.182 2.141 H61 CNL 19 CNL H62 2H6 H 0 1 N N N 6.686 -4.596 50.010 2.136 1.049 1.286 H62 CNL 20 CNL H71 1H7 H 0 1 N N N 7.540 -4.539 46.947 2.364 -1.957 0.863 H71 CNL 21 CNL H72 2H7 H 0 1 N N N 9.276 -5.106 47.215 2.373 -1.924 -0.917 H72 CNL 22 CNL H73 3H7 H 0 1 N N N 8.060 -5.886 48.096 3.302 -0.715 0.000 H73 CNL 23 CNL H91 1H9 H 0 1 N N N 10.750 -0.460 48.137 -2.899 -0.145 1.245 H91 CNL 24 CNL H92 2H9 H 0 1 N N N 10.717 -0.078 49.932 -2.220 -1.790 1.240 H92 CNL 25 CNL H93 3H9 H 0 1 N N N 11.257 -1.623 49.465 -1.397 -0.490 2.134 H93 CNL 26 CNL H101 1H10 H 0 0 N N N 8.477 0.202 47.811 -1.432 -0.437 -2.141 H101 CNL 27 CNL H102 2H10 H 0 0 N N N 7.155 -0.428 48.905 -2.241 -1.759 -1.266 H102 CNL 28 CNL H103 3H10 H 0 0 N N N 8.314 0.632 49.580 -2.920 -0.114 -1.219 H103 CNL 29 # # 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 CNL C1 C2 SING N N 1 CNL C1 C6 SING N N 2 CNL C1 C7 SING N N 3 CNL C1 O SING N N 4 CNL C2 C3 SING N N 5 CNL C2 H21 SING N N 6 CNL C2 H22 SING N N 7 CNL C3 C4 SING N N 8 CNL C3 H31 SING N N 9 CNL C3 H32 SING N N 10 CNL C4 C5 SING N N 11 CNL C4 C8 SING N N 12 CNL C4 H4 SING N N 13 CNL C5 C6 SING N N 14 CNL C5 H51 SING N N 15 CNL C5 H52 SING N N 16 CNL C6 H61 SING N N 17 CNL C6 H62 SING N N 18 CNL C7 H71 SING N N 19 CNL C7 H72 SING N N 20 CNL C7 H73 SING N N 21 CNL C8 C9 SING N N 22 CNL C8 C10 SING N N 23 CNL C8 O SING N N 24 CNL C9 H91 SING N N 25 CNL C9 H92 SING N N 26 CNL C9 H93 SING N N 27 CNL C10 H101 SING N N 28 CNL C10 H102 SING N N 29 CNL C10 H103 SING N N 30 # # 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 CNL SMILES ACDLabs 10.04 "O2C1(CCC(CC1)C2(C)C)C" CNL SMILES_CANONICAL CACTVS 3.341 "CC12CCC(CC1)C(C)(C)O2" CNL SMILES CACTVS 3.341 "CC12CCC(CC1)C(C)(C)O2" CNL SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC1(C2CCC(O1)(CC2)C)C" CNL SMILES "OpenEye OEToolkits" 1.5.0 "CC1(C2CCC(O1)(CC2)C)C" CNL InChI InChI 1.03 "InChI=1S/C10H18O/c1-9(2)8-4-6-10(3,11-9)7-5-8/h8H,4-7H2,1-3H3/t8-,10+" CNL InChIKey InChI 1.03 WEEGYLXZBRQIMU-WAAGHKOSSA-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 CNL "SYSTEMATIC NAME" ACDLabs 10.04 "(1s,4s)-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octane" CNL "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "1,3,3-trimethyl-2-oxabicyclo[2.2.2]octane" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site CNL "Create component" 2005-04-04 RCSB CNL "Modify descriptor" 2011-06-04 RCSB CNL "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id CNL _pdbx_chem_comp_synonyms.name "1,8-CINEOLE" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##