data_2K3 # _chem_comp.id 2K3 _chem_comp.name "3-OXO-5-METHYLHEXANOIC ACID" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H12 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-02-29 _chem_comp.pdbx_modified_date 2017-06-30 _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 144.168 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2K3 _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 4AKU _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 2K3 CAH CAH C 0 1 N N N 4.584 23.675 -11.043 -2.438 0.065 0.019 CAH 2K3 1 2K3 OAC OAC O 0 1 N N N 5.272 22.658 -11.305 -3.685 0.526 0.205 OAC 2K3 2 2K3 OAE OAE O 0 1 N N N 3.348 23.813 -11.181 -2.261 -1.085 -0.305 OAE 2K3 3 2K3 CAF CAF C 0 1 N N N 5.357 24.873 -10.535 -1.259 0.985 0.208 CAF 2K3 4 2K3 CAI CAI C 0 1 N N N 6.679 24.833 -11.292 0.016 0.229 -0.065 CAI 2K3 5 2K3 CAG CAG C 0 1 N N N 6.638 25.351 -12.724 1.346 0.927 0.055 CAG 2K3 6 2K3 CAJ CAJ C 0 1 N N N 7.675 26.446 -12.889 2.470 -0.057 -0.273 CAJ 2K3 7 2K3 CAB CAB C 0 1 N N N 8.612 26.045 -14.032 3.810 0.681 -0.273 CAB 2K3 8 2K3 CAA CAA C 0 1 N N N 6.937 27.750 -13.214 2.499 -1.168 0.779 CAA 2K3 9 2K3 OAD OAD O 0 1 N N N 7.700 24.352 -10.800 -0.028 -0.935 -0.382 OAD 2K3 10 2K3 HAC HAC H 0 1 N N N 4.707 21.971 -11.638 -4.409 -0.100 0.068 HAC 2K3 11 2K3 HAF1 HAF1 H 0 0 N N N 4.814 25.805 -10.752 -1.339 1.825 -0.481 HAF1 2K3 12 2K3 HAF2 HAF2 H 0 0 N N N 5.528 24.792 -9.451 -1.248 1.356 1.233 HAF2 2K3 13 2K3 HAG1 HAG1 H 0 0 N N N 6.859 24.528 -13.419 1.381 1.765 -0.641 HAG1 2K3 14 2K3 HAG2 HAG2 H 0 0 N N N 5.638 25.756 -12.940 1.472 1.296 1.073 HAG2 2K3 15 2K3 HAJ HAJ H 0 1 N N N 8.250 26.564 -11.959 2.296 -0.493 -1.257 HAJ 2K3 16 2K3 HAB1 HAB1 H 0 0 N N N 9.375 26.825 -14.172 3.985 1.116 0.711 HAB1 2K3 17 2K3 HAB2 HAB2 H 0 0 N N N 9.103 25.092 -13.786 4.611 -0.021 -0.507 HAB2 2K3 18 2K3 HAB3 HAB3 H 0 0 N N N 8.031 25.930 -14.959 3.790 1.472 -1.022 HAB3 2K3 19 2K3 HAA1 HAA1 H 0 0 N N N 7.667 28.564 -13.339 2.674 -0.732 1.763 HAA1 2K3 20 2K3 HAA2 HAA2 H 0 0 N N N 6.364 27.625 -14.145 1.544 -1.694 0.778 HAA2 2K3 21 2K3 HAA3 HAA3 H 0 0 N N N 6.250 27.997 -12.391 3.300 -1.869 0.545 HAA3 2K3 22 # 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 2K3 OAC CAH SING N N 1 2K3 CAH OAE DOUB N N 2 2K3 CAH CAF SING N N 3 2K3 CAF CAI SING N N 4 2K3 CAI OAD DOUB N N 5 2K3 CAI CAG SING N N 6 2K3 CAG CAJ SING N N 7 2K3 CAJ CAB SING N N 8 2K3 CAJ CAA SING N N 9 2K3 OAC HAC SING N N 10 2K3 CAF HAF1 SING N N 11 2K3 CAF HAF2 SING N N 12 2K3 CAG HAG1 SING N N 13 2K3 CAG HAG2 SING N N 14 2K3 CAJ HAJ SING N N 15 2K3 CAB HAB1 SING N N 16 2K3 CAB HAB2 SING N N 17 2K3 CAB HAB3 SING N N 18 2K3 CAA HAA1 SING N N 19 2K3 CAA HAA2 SING N N 20 2K3 CAA HAA3 SING N N 21 # 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 2K3 SMILES ACDLabs 12.01 "O=C(CC(C)C)CC(=O)O" 2K3 InChI InChI 1.03 "InChI=1S/C7H12O3/c1-5(2)3-6(8)4-7(9)10/h5H,3-4H2,1-2H3,(H,9,10)" 2K3 InChIKey InChI 1.03 LGKQVMSGOUJVCB-UHFFFAOYSA-N 2K3 SMILES_CANONICAL CACTVS 3.385 "CC(C)CC(=O)CC(O)=O" 2K3 SMILES CACTVS 3.385 "CC(C)CC(=O)CC(O)=O" 2K3 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CC(C)CC(=O)CC(=O)O" 2K3 SMILES "OpenEye OEToolkits" 1.9.2 "CC(C)CC(=O)CC(=O)O" # 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 2K3 "SYSTEMATIC NAME" ACDLabs 12.01 "5-methyl-3-oxohexanoic acid" 2K3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "5-methyl-3-oxidanylidene-hexanoic 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 2K3 "Create component" 2012-02-29 EBI 2K3 "Modify descriptor" 2014-09-05 RCSB 2K3 "Initial release" 2017-07-05 RCSB #