data_LEO # _chem_comp.id LEO _chem_comp.name "D-LIMONENE 1,2-EPOXIDE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H16 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 152.233 _chem_comp.one_letter_code ? _chem_comp.three_letter_code LEO _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 2A2G _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 LEO C2 C2 C 0 1 N N N 19.600 -4.388 82.667 1.135 0.542 0.261 C2 LEO 1 LEO C3 C3 C 0 1 N N S 17.395 -4.841 83.966 -0.179 -0.029 -1.965 C3 LEO 2 LEO C4 C4 C 0 1 N N N 17.710 -2.776 82.500 -0.901 -0.887 0.274 C4 LEO 3 LEO C5 C5 C 0 1 N N N 16.892 -3.450 83.618 -1.348 -0.557 -1.149 C5 LEO 4 LEO C6 C6 C 0 1 N N R 19.229 -2.888 82.752 -0.248 0.357 0.884 C6 LEO 5 LEO C7 C7 C 0 1 N N R 18.728 -5.276 83.516 1.025 0.577 -1.262 C7 LEO 6 LEO C8 C8 C 0 1 N N N 16.355 -5.880 84.309 -0.562 0.592 -3.310 C8 LEO 7 LEO O14 O14 O 0 1 N N N 18.538 -4.845 84.911 1.081 -0.682 -1.910 O14 LEO 8 LEO C17 C17 C 0 1 N N N 19.698 -2.167 84.024 -0.112 0.179 2.374 C17 LEO 9 LEO C21 C21 C 0 1 N N N 18.859 -1.832 84.986 -0.696 1.021 3.190 C21 LEO 10 LEO C22 C22 C 0 1 N N N 21.156 -1.761 84.105 0.695 -0.966 2.925 C22 LEO 11 LEO H21 1H2 H 0 1 N N N 19.600 -4.733 81.607 1.569 1.477 0.613 H21 LEO 12 LEO H22 2H2 H 0 1 N N N 20.676 -4.541 82.913 1.778 -0.286 0.557 H22 LEO 13 LEO H41 1H4 H 0 1 N N N 17.434 -3.178 81.497 -0.180 -1.704 0.252 H41 LEO 14 LEO H42 2H4 H 0 1 N N N 17.400 -1.714 82.354 -1.766 -1.176 0.871 H42 LEO 15 LEO H51 1H5 H 0 1 N N N 15.807 -3.472 83.359 -1.738 -1.459 -1.621 H51 LEO 16 LEO H52 2H5 H 0 1 N N N 16.850 -2.803 84.525 -2.133 0.197 -1.114 H52 LEO 17 LEO H6 H6 H 0 1 N N N 19.794 -2.337 81.964 -0.863 1.233 0.675 H6 LEO 18 LEO H7 H7 H 0 1 N N N 19.081 -6.188 82.981 1.520 1.417 -1.749 H7 LEO 19 LEO H81 1H8 H 0 1 N N N 16.724 -6.900 84.564 -1.414 0.056 -3.728 H81 LEO 20 LEO H82 2H8 H 0 1 N N N 15.708 -5.500 85.134 -0.828 1.639 -3.163 H82 LEO 21 LEO H83 3H8 H 0 1 N N N 15.611 -5.949 83.480 0.282 0.524 -3.995 H83 LEO 22 LEO H211 1H21 H 0 0 N N N 17.797 -2.127 84.927 -1.275 1.843 2.795 H211 LEO 23 LEO H212 2H21 H 0 0 N N N 19.195 -1.314 85.899 -0.598 0.894 4.258 H212 LEO 24 LEO H221 1H22 H 0 0 N N N 21.496 -1.237 85.028 0.679 -0.931 4.015 H221 LEO 25 LEO H222 2H22 H 0 0 N N N 21.797 -2.656 83.932 0.267 -1.909 2.586 H222 LEO 26 LEO H223 3H22 H 0 0 N N N 21.415 -1.142 83.214 1.724 -0.888 2.575 H223 LEO 27 # 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 LEO C2 C6 SING N N 1 LEO C2 C7 SING N N 2 LEO C2 H21 SING N N 3 LEO C2 H22 SING N N 4 LEO C3 C5 SING N N 5 LEO C3 C7 SING N N 6 LEO C3 C8 SING N N 7 LEO C3 O14 SING N N 8 LEO C4 C5 SING N N 9 LEO C4 C6 SING N N 10 LEO C4 H41 SING N N 11 LEO C4 H42 SING N N 12 LEO C5 H51 SING N N 13 LEO C5 H52 SING N N 14 LEO C6 C17 SING N N 15 LEO C6 H6 SING N N 16 LEO C7 O14 SING N N 17 LEO C7 H7 SING N N 18 LEO C8 H81 SING N N 19 LEO C8 H82 SING N N 20 LEO C8 H83 SING N N 21 LEO C17 C21 DOUB N N 22 LEO C17 C22 SING N N 23 LEO C21 H211 SING N N 24 LEO C21 H212 SING N N 25 LEO C22 H221 SING N N 26 LEO C22 H222 SING N N 27 LEO C22 H223 SING N N 28 # 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 LEO SMILES ACDLabs 10.04 "O1C2(C)CCC(/C(=C)C)CC12" LEO SMILES_CANONICAL CACTVS 3.341 "CC(=C)[C@@H]1CC[C@]2(C)O[C@@H]2C1" LEO SMILES CACTVS 3.341 "CC(=C)[CH]1CC[C]2(C)O[CH]2C1" LEO SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(=C)[C@@H]1CC[C@]2([C@@H](C1)O2)C" LEO SMILES "OpenEye OEToolkits" 1.5.0 "CC(=C)C1CCC2(C(C1)O2)C" LEO InChI InChI 1.03 "InChI=1S/C10H16O/c1-7(2)8-4-5-10(3)9(6-8)11-10/h8-9H,1,4-6H2,2-3H3/t8-,9-,10+/m1/s1" LEO InChIKey InChI 1.03 CCEFMUBVSUDRLG-BBBLOLIVSA-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 LEO "SYSTEMATIC NAME" ACDLabs 10.04 "(1S,4R,6R)-1-methyl-4-(1-methylethenyl)-7-oxabicyclo[4.1.0]heptane" LEO "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(1S,4R,6R)-1-methyl-4-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptane" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site LEO "Create component" 1999-07-08 RCSB LEO "Modify descriptor" 2011-06-04 RCSB #