data_4AT # _chem_comp.id 4AT _chem_comp.name "5-OXOHEXANOIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H10 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "4-ACETYLBUTYRIC ACID" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-02-28 _chem_comp.pdbx_modified_date 2021-03-01 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 130.142 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4AT _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "OpenEye/OEToolkits V1.4.2" _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code ? _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 4AT C C C 0 1 N N N 24.463 27.875 12.732 0.412 -3.023 -3.093 C 4AT 1 4AT O1 O1 O 0 1 N N N 24.796 28.100 13.812 0.345 -1.811 -2.937 O1 4AT 2 4AT O2 O2 O 0 1 N N N 24.497 28.693 11.720 -0.543 -3.747 -3.728 O2 4AT 3 4AT CA CA C 0 1 N N N 23.915 26.478 12.369 1.550 -3.876 -2.588 CA 4AT 4 4AT CB CB C 0 1 N N N 25.070 25.598 11.874 2.261 -3.286 -1.371 CB 4AT 5 4AT CG CG C 0 1 N N N 24.648 24.235 12.029 1.382 -3.203 -0.125 CG 4AT 6 4AT C2A C2A C 0 1 N N N 24.793 21.857 11.931 1.348 -2.708 2.413 C2A 4AT 7 4AT C1A C1A C 0 1 N N N 25.393 23.199 11.701 2.115 -2.737 1.117 C1A 4AT 8 4AT OAC OAC O 0 1 N N N 26.520 23.302 11.231 3.296 -2.390 1.067 OAC 4AT 9 4AT HO2 HO2 H 0 1 N N N 24.846 29.531 12.001 -1.306 -3.228 -4.062 HO2 4AT 10 4AT HA1 1HA H 0 1 N N N 23.457 26.019 13.258 1.161 -4.876 -2.364 HA1 4AT 11 4AT HA2 2HA H 0 1 N N N 23.156 26.572 11.578 2.259 -4.003 -3.415 HA2 4AT 12 4AT HB1 1HB H 0 1 N N N 25.290 25.813 10.818 2.685 -2.304 -1.609 HB1 4AT 13 4AT HB2 2HB H 0 1 N N N 25.988 25.794 12.448 3.108 -3.942 -1.134 HB2 4AT 14 4AT HG1 1HG H 0 1 N N N 24.455 24.117 13.105 0.529 -2.537 -0.299 HG1 4AT 15 4AT HG2 2HG H 0 1 N N N 23.836 24.168 11.290 0.965 -4.192 0.100 HG2 4AT 16 4AT H2A1 1H2A H 0 0 N N N 24.645 21.351 10.966 0.384 -2.216 2.261 H2A1 4AT 17 4AT H2A2 2H2A H 0 0 N N N 25.467 21.257 12.560 1.912 -2.138 3.157 H2A2 4AT 18 4AT H2A3 3H2A H 0 0 N N N 23.823 21.971 12.437 1.200 -3.724 2.782 H2A3 4AT 19 # # 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 4AT C O1 DOUB N N 1 4AT C O2 SING N N 2 4AT C CA SING N N 3 4AT O2 HO2 SING N N 4 4AT CA CB SING N N 5 4AT CA HA1 SING N N 6 4AT CA HA2 SING N N 7 4AT CB CG SING N N 8 4AT CB HB1 SING N N 9 4AT CB HB2 SING N N 10 4AT CG C1A SING N N 11 4AT CG HG1 SING N N 12 4AT CG HG2 SING N N 13 4AT C2A C1A SING N N 14 4AT C2A H2A1 SING N N 15 4AT C2A H2A2 SING N N 16 4AT C2A H2A3 SING N N 17 4AT C1A OAC DOUB N N 18 # # 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 4AT SMILES ACDLabs 10.04 "O=C(C)CCCC(=O)O" 4AT SMILES_CANONICAL CACTVS 3.341 "CC(=O)CCCC(O)=O" 4AT SMILES CACTVS 3.341 "CC(=O)CCCC(O)=O" 4AT SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(=O)CCCC(=O)O" 4AT SMILES "OpenEye OEToolkits" 1.5.0 "CC(=O)CCCC(=O)O" 4AT InChI InChI 1.03 "InChI=1S/C6H10O3/c1-5(7)3-2-4-6(8)9/h2-4H2,1H3,(H,8,9)" 4AT InChIKey InChI 1.03 MGTZCLMLSSAXLD-UHFFFAOYSA-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 4AT "SYSTEMATIC NAME" ACDLabs 10.04 "5-oxohexanoic acid" 4AT "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "5-oxohexanoic 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 4AT "Create component" 2007-02-28 EBI 4AT "Modify descriptor" 2011-06-04 RCSB 4AT "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 4AT _pdbx_chem_comp_synonyms.name "4-ACETYLBUTYRIC ACID" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##