data_KTA # _chem_comp.id KTA _chem_comp.name "(S)-CYCLOHEXANONE-2-ACETATE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H12 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-09-19 _chem_comp.pdbx_modified_date 2011-06-04 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 156.179 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KTA _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 2J5S _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 KTA C8 C8 C 0 1 N N N 6.825 -21.600 4.661 -2.136 -3.602 -4.640 C8 KTA 1 KTA O1 O1 O 0 1 N N N 6.202 -20.811 3.889 -3.000 -3.507 -5.684 O1 KTA 2 KTA O2 O2 O 0 1 N N N 6.517 -22.791 4.920 -2.163 -4.503 -3.817 O2 KTA 3 KTA C7 C7 C 0 1 N N N 8.082 -21.095 5.376 -1.174 -2.446 -4.671 C7 KTA 4 KTA C1 C1 C 0 1 N N S 9.085 -20.617 4.337 -0.702 -2.067 -3.269 C1 KTA 5 KTA C2 C2 C 0 1 N N N 9.585 -21.835 3.557 -1.895 -1.698 -2.382 C2 KTA 6 KTA C3 C3 C 0 1 N N N 10.678 -21.386 2.577 -1.424 -1.219 -1.027 C3 KTA 7 KTA C4 C4 C 0 1 N N N 11.834 -20.499 3.061 -0.362 -0.144 -1.023 C4 KTA 8 KTA C5 C5 C 0 1 N N N 11.300 -19.375 3.964 0.795 -0.535 -1.932 C5 KTA 9 KTA C6 C6 C 0 1 N N N 10.270 -19.872 4.998 0.314 -0.917 -3.331 C6 KTA 10 KTA O3 O3 O 0 1 N N N 10.608 -21.706 1.402 -1.952 -1.609 0.014 O3 KTA 11 KTA H6C1 1H6C H 0 0 N N N 9.911 -19.036 5.642 -0.137 -0.042 -3.817 H6C1 KTA 12 KTA H6C2 2H6C H 0 0 N N N 10.756 -20.502 5.779 1.175 -1.215 -3.940 H6C2 KTA 13 KTA H5C1 1H5C H 0 0 N N N 12.137 -18.834 4.464 1.506 0.296 -2.000 H5C1 KTA 14 KTA H5C2 2H5C H 0 0 N N N 10.882 -18.540 3.355 1.334 -1.384 -1.493 H5C2 KTA 15 KTA H1 H1 H 0 1 N N N 8.571 -19.923 3.632 -0.203 -2.943 -2.836 H1 KTA 16 KTA H4C1 1H4C H 0 0 N N N 12.632 -21.093 3.564 -0.823 0.791 -1.357 H4C1 KTA 17 KTA H4C2 2H4C H 0 0 N N N 12.436 -20.100 2.212 0.000 -0.000 0.000 H4C2 KTA 18 KTA H2C1 1H2C H 0 0 N N N 8.757 -22.383 3.049 -2.543 -2.570 -2.244 H2C1 KTA 19 KTA H2C2 2H2C H 0 0 N N N 9.927 -22.657 4.227 -2.494 -0.899 -2.834 H2C2 KTA 20 KTA H7C1 1H7C H 0 0 N N N 7.852 -20.312 6.136 -1.671 -1.584 -5.123 H7C1 KTA 21 KTA H7C2 2H7C H 0 0 N N N 8.515 -21.858 6.064 -0.307 -2.725 -5.273 H7C2 KTA 22 KTA HA HA H 0 1 N N N 5.448 -21.257 3.522 -3.644 -4.247 -5.694 HA KTA 23 # 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 KTA C8 C7 SING N N 1 KTA C8 O1 SING N N 2 KTA C8 O2 DOUB N N 3 KTA O1 HA SING N N 4 KTA C7 C1 SING N N 5 KTA C7 H7C1 SING N N 6 KTA C7 H7C2 SING N N 7 KTA C1 C6 SING N N 8 KTA C1 C2 SING N N 9 KTA C1 H1 SING N N 10 KTA C2 C3 SING N N 11 KTA C2 H2C1 SING N N 12 KTA C2 H2C2 SING N N 13 KTA C3 C4 SING N N 14 KTA C3 O3 DOUB N N 15 KTA C4 C5 SING N N 16 KTA C4 H4C1 SING N N 17 KTA C4 H4C2 SING N N 18 KTA C5 C6 SING N N 19 KTA C5 H5C1 SING N N 20 KTA C5 H5C2 SING N N 21 KTA C6 H6C1 SING N N 22 KTA C6 H6C2 SING N N 23 # 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 KTA SMILES ACDLabs 10.04 "O=C(O)CC1CC(=O)CCC1" KTA SMILES_CANONICAL CACTVS 3.341 "OC(=O)C[C@H]1CCCC(=O)C1" KTA SMILES CACTVS 3.341 "OC(=O)C[CH]1CCCC(=O)C1" KTA SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C1C[C@@H](CC(=O)C1)CC(=O)O" KTA SMILES "OpenEye OEToolkits" 1.5.0 "C1CC(CC(=O)C1)CC(=O)O" KTA InChI InChI 1.03 "InChI=1S/C8H12O3/c9-7-3-1-2-6(4-7)5-8(10)11/h6H,1-5H2,(H,10,11)/t6-/m0/s1" KTA InChIKey InChI 1.03 RYTWPAUCABOYJP-LURJTMIESA-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 KTA "SYSTEMATIC NAME" ACDLabs 10.04 "[(1S)-3-oxocyclohexyl]acetic acid" KTA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-[(1S)-3-oxocyclohexyl]ethanoic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site KTA "Create component" 2006-09-19 RCSB KTA "Modify descriptor" 2011-06-04 RCSB #