data_0WU # _chem_comp.id 0WU _chem_comp.name "(5S)-2-methyl-5-(prop-1-en-2-yl)cyclohex-2-en-1-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H14 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms S-carvone _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-08-03 _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 150.218 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 0WU _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 4GE8 _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 0WU C4 C4 C 0 1 N N N -1.703 -36.359 -12.845 -0.402 1.441 0.008 C4 0WU 1 0WU C5 C5 C 0 1 N N S -1.757 -35.915 -11.414 -0.883 0.051 -0.405 C5 0WU 2 0WU C6 C6 C 0 1 N N N -1.000 -34.655 -11.199 -0.139 -1.003 0.426 C6 0WU 3 0WU C7 C7 C 0 1 N N N 2.035 -35.570 -13.539 3.386 0.669 -0.070 C7 0WU 4 0WU C8 C8 C 0 1 N N N -3.155 -35.628 -10.957 -2.365 -0.064 -0.155 C8 0WU 5 0WU C9 C9 C 0 1 N N N -4.210 -36.023 -11.717 -3.179 -0.316 -1.151 C9 0WU 6 0WU C10 C10 C 0 1 N N N -3.349 -35.452 -9.491 -2.910 0.109 1.239 C10 0WU 7 0WU C3 C3 C 0 1 N N N -0.303 -36.443 -13.390 1.093 1.538 -0.057 C3 0WU 8 0WU C1 C1 C 0 1 N N N 0.336 -34.643 -11.872 1.336 -0.872 0.103 C1 0WU 9 0WU O1 O1 O 0 1 N N N 1.138 -33.844 -11.474 2.032 -1.853 -0.057 O1 0WU 10 0WU C2 C2 C 0 1 N N N 0.657 -35.582 -12.951 1.893 0.480 -0.009 C2 0WU 11 0WU H1 H1 H 0 1 N N N -2.273 -35.642 -13.455 -0.837 2.184 -0.662 H1 0WU 12 0WU H2 H2 H 0 1 N N N -2.167 -37.354 -12.920 -0.729 1.645 1.027 H2 0WU 13 0WU H3 H3 H 0 1 N N N -1.329 -36.705 -10.779 -0.677 -0.107 -1.464 H3 0WU 14 0WU H4 H4 H 0 1 N N N -0.847 -34.520 -10.118 -0.303 -0.822 1.488 H4 0WU 15 0WU H5 H5 H 0 1 N N N -1.596 -33.818 -11.592 -0.490 -2.000 0.162 H5 0WU 16 0WU H6 H6 H 0 1 N N N 2.641 -34.801 -13.038 3.780 0.786 0.940 H6 0WU 17 0WU H7 H7 H 0 1 N N N 2.503 -36.556 -13.397 3.844 -0.202 -0.539 H7 0WU 18 0WU H8 H8 H 0 1 N N N 1.973 -35.345 -14.614 3.616 1.560 -0.655 H8 0WU 19 0WU H9 H9 H 0 1 N N N -5.170 -36.204 -11.256 -4.241 -0.398 -0.972 H9 0WU 20 0WU H10 H10 H 0 1 N N N -4.089 -36.156 -12.782 -2.788 -0.440 -2.150 H10 0WU 21 0WU H11 H11 H 0 1 N N N -2.402 -35.132 -9.031 -2.089 0.310 1.927 H11 0WU 22 0WU H12 H12 H 0 1 N N N -4.120 -34.688 -9.312 -3.610 0.945 1.254 H12 0WU 23 0WU H13 H13 H 0 1 N N N -3.668 -36.406 -9.046 -3.425 -0.802 1.543 H13 0WU 24 0WU H14 H14 H 0 1 N N N -0.058 -37.189 -14.132 1.541 2.517 -0.147 H14 0WU 25 # # 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 0WU C7 C2 SING N N 1 0WU C3 C2 DOUB N N 2 0WU C3 C4 SING N N 3 0WU C2 C1 SING N N 4 0WU C4 C5 SING N N 5 0WU C1 O1 DOUB N N 6 0WU C1 C6 SING N N 7 0WU C9 C8 DOUB N N 8 0WU C5 C6 SING N N 9 0WU C5 C8 SING N N 10 0WU C8 C10 SING N N 11 0WU C4 H1 SING N N 12 0WU C4 H2 SING N N 13 0WU C5 H3 SING N N 14 0WU C6 H4 SING N N 15 0WU C6 H5 SING N N 16 0WU C7 H6 SING N N 17 0WU C7 H7 SING N N 18 0WU C7 H8 SING N N 19 0WU C9 H9 SING N N 20 0WU C9 H10 SING N N 21 0WU C10 H11 SING N N 22 0WU C10 H12 SING N N 23 0WU C10 H13 SING N N 24 0WU C3 H14 SING N N 25 # # 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 0WU SMILES ACDLabs 12.01 "O=C1C(=CCC(C(=C)\C)C1)C" 0WU InChI InChI 1.03 "InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)10(11)6-9/h4,9H,1,5-6H2,2-3H3/t9-/m0/s1" 0WU InChIKey InChI 1.03 ULDHMXUKGWMISQ-VIFPVBQESA-N 0WU SMILES_CANONICAL CACTVS 3.370 "CC(=C)[C@H]1CC=C(C)C(=O)C1" 0WU SMILES CACTVS 3.370 "CC(=C)[CH]1CC=C(C)C(=O)C1" 0WU SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC1=CC[C@@H](CC1=O)C(=C)C" 0WU SMILES "OpenEye OEToolkits" 1.7.6 "CC1=CCC(CC1=O)C(=C)C" # # 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 0WU "SYSTEMATIC NAME" ACDLabs 12.01 "(5S)-2-methyl-5-(prop-1-en-2-yl)cyclohex-2-en-1-one" 0WU "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(5S)-2-methyl-5-prop-1-en-2-yl-cyclohex-2-en-1-one" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 0WU "Create component" 2012-08-03 RCSB 0WU "Initial release" 2012-08-24 RCSB 0WU "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 0WU _pdbx_chem_comp_synonyms.name S-carvone _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##