data_IT9 # _chem_comp.id IT9 _chem_comp.name "(-)-Isopiperitenone" _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 ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-06-27 _chem_comp.pdbx_modified_date 2016-08-24 _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 IT9 _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 5LDG _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 IT9 C4 C1 C 0 1 N N R -11.524 -15.175 9.299 -0.643 0.348 -0.473 C4 IT9 1 IT9 C5 C2 C 0 1 N N N -12.678 -16.034 8.737 0.093 1.400 0.368 C5 IT9 2 IT9 C6 C3 C 0 1 N N N -12.221 -16.764 7.481 1.558 1.445 -0.061 C6 IT9 3 IT9 C7 C4 C 0 1 N N N -11.300 -13.976 8.399 -2.101 0.310 -0.091 C7 IT9 4 IT9 C8 C5 C 0 1 N N N -12.097 -12.903 8.498 -3.021 0.526 -0.998 C8 IT9 5 IT9 C9 C6 C 0 1 N N N -10.152 -14.004 7.456 -2.499 0.025 1.334 C9 IT9 6 IT9 C C7 C 0 1 N N N -10.624 -18.582 6.664 3.674 -0.031 0.078 C IT9 7 IT9 O O1 O 0 1 N N N -9.321 -15.621 10.159 -0.672 -1.991 -0.031 O IT9 8 IT9 C1 C8 C 0 1 N N N -10.935 -17.506 7.663 2.174 0.078 -0.028 C1 IT9 9 IT9 C2 C9 C 0 1 N N N -10.076 -17.170 8.620 1.463 -1.041 -0.088 C2 IT9 10 IT9 C3 C10 C 0 1 N N N -10.248 -16.016 9.469 0.000 -0.993 -0.182 C3 IT9 11 IT9 H H1 H 0 1 N N N -11.826 -14.810 10.292 -0.544 0.584 -1.533 H IT9 12 IT9 H6 H2 H 0 1 N N N -13.530 -15.383 8.490 -0.364 2.377 0.211 H6 IT9 13 IT9 H5 H3 H 0 1 N N N -12.986 -16.770 9.494 0.028 1.133 1.423 H5 IT9 14 IT9 H7 H4 H 0 1 N N N -12.087 -16.025 6.677 1.622 1.842 -1.074 H7 IT9 15 IT9 H8 H5 H 0 1 N N N -13.001 -17.483 7.192 2.108 2.101 0.614 H8 IT9 16 IT9 H9 H6 H 0 1 N N N -12.900 -12.892 9.220 -2.736 0.730 -2.019 H9 IT9 17 IT9 H10 H7 H 0 1 N N N -11.936 -12.050 7.856 -4.066 0.500 -0.724 H10 IT9 18 IT9 H12 H8 H 0 1 N N N -9.635 -14.972 7.535 -2.624 -1.049 1.468 H12 IT9 19 IT9 H13 H9 H 0 1 N N N -10.519 -13.867 6.428 -1.722 0.387 2.008 H13 IT9 20 IT9 H11 H10 H 0 1 N N N -9.452 -13.193 7.706 -3.438 0.531 1.557 H11 IT9 21 IT9 H1 H11 H 0 1 N N N -9.657 -19.045 6.912 3.962 -0.065 1.128 H1 IT9 22 IT9 H2 H12 H 0 1 N N N -11.414 -19.347 6.691 4.009 -0.940 -0.421 H2 IT9 23 IT9 H3 H13 H 0 1 N N N -10.573 -18.143 5.657 4.135 0.835 -0.397 H3 IT9 24 IT9 H4 H14 H 0 1 N N N -9.206 -17.792 8.770 1.966 -1.997 -0.068 H4 IT9 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 IT9 C C1 SING N N 1 IT9 C9 C7 SING N N 2 IT9 C6 C1 SING N N 3 IT9 C6 C5 SING N N 4 IT9 C1 C2 DOUB N N 5 IT9 C7 C8 DOUB N N 6 IT9 C7 C4 SING N N 7 IT9 C2 C3 SING N N 8 IT9 C5 C4 SING N N 9 IT9 C4 C3 SING N N 10 IT9 C3 O DOUB N N 11 IT9 C4 H SING N N 12 IT9 C5 H6 SING N N 13 IT9 C5 H5 SING N N 14 IT9 C6 H7 SING N N 15 IT9 C6 H8 SING N N 16 IT9 C8 H9 SING N N 17 IT9 C8 H10 SING N N 18 IT9 C9 H12 SING N N 19 IT9 C9 H13 SING N N 20 IT9 C9 H11 SING N N 21 IT9 C H1 SING N N 22 IT9 C H2 SING N N 23 IT9 C H3 SING N N 24 IT9 C2 H4 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 IT9 InChI InChI 1.03 "InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)6-10(9)11/h6,9H,1,4-5H2,2-3H3/t9-/m1/s1" IT9 InChIKey InChI 1.03 SEZLYIWMVRUIKT-SECBINFHSA-N IT9 SMILES_CANONICAL CACTVS 3.385 "CC(=C)[C@H]1CCC(=CC1=O)C" IT9 SMILES CACTVS 3.385 "CC(=C)[CH]1CCC(=CC1=O)C" IT9 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "CC1=CC(=O)[C@H](CC1)C(=C)C" IT9 SMILES "OpenEye OEToolkits" 2.0.5 "CC1=CC(=O)C(CC1)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 IT9 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 "(6~{R})-3-methyl-6-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 IT9 "Create component" 2016-06-27 EBI IT9 "Initial release" 2016-08-31 RCSB #