data_BUA # _chem_comp.id BUA _chem_comp.name "butanoic acid" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C4 H8 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _chem_comp.pdbx_modified_date 2021-06-23 _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 88.105 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BUA _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 1ZRM _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 BUA C1 C1 C 0 1 N N N 21.265 14.257 14.890 -2.793 0.238 -0.000 C1 BUA 1 BUA C2 C2 C 0 1 N N N 21.543 13.655 13.502 -1.415 -0.427 0.000 C2 BUA 2 BUA C3 C3 C 0 1 N N N 20.311 13.520 12.576 -0.329 0.650 -0.000 C3 BUA 3 BUA C4 C4 C 0 1 N N N 19.289 12.559 13.183 1.028 -0.006 0.000 C4 BUA 4 BUA O1 O1 O 0 1 N N N 18.091 12.873 13.113 1.117 -1.211 0.000 O1 BUA 5 BUA O2 O2 O 0 1 N N N 19.692 11.522 13.722 2.138 0.749 -0.000 O2 BUA 6 BUA H11 H1 H 0 1 N N N 22.203 14.307 15.463 -3.567 -0.529 0.000 H11 BUA 7 BUA H12 H2 H 0 1 N N N 20.851 15.270 14.774 -2.897 0.859 0.890 H12 BUA 8 BUA H13 H3 H 0 1 N N N 20.542 13.625 15.426 -2.897 0.859 -0.890 H13 BUA 9 BUA H21 H4 H 0 1 N N N 21.970 12.652 13.647 -1.312 -1.048 0.890 H21 BUA 10 BUA H22 H5 H 0 1 N N N 22.279 14.297 12.995 -1.312 -1.048 -0.890 H22 BUA 11 BUA H31 H6 H 0 1 N N N 20.634 13.135 11.598 -0.432 1.270 -0.890 H31 BUA 12 BUA H32 H7 H 0 1 N N N 19.846 14.508 12.446 -0.432 1.270 0.890 H32 BUA 13 BUA HO2 H8 H 0 1 N N N 18.951 11.031 14.058 2.986 0.283 -0.000 HO2 BUA 14 # # 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 BUA C3 C4 SING N N 1 BUA C3 C2 SING N N 2 BUA O1 C4 DOUB N N 3 BUA C4 O2 SING N N 4 BUA C2 C1 SING N N 5 BUA C1 H11 SING N N 6 BUA C1 H12 SING N N 7 BUA C1 H13 SING N N 8 BUA C2 H21 SING N N 9 BUA C2 H22 SING N N 10 BUA C3 H31 SING N N 11 BUA C3 H32 SING N N 12 BUA O2 HO2 SING N N 13 # # 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 BUA InChI InChI 1.03 "InChI=1S/C4H8O2/c1-2-3-4(5)6/h2-3H2,1H3,(H,5,6)" BUA InChIKey InChI 1.03 FERIUCNNQQJTOY-UHFFFAOYSA-N BUA SMILES_CANONICAL CACTVS 3.385 "CCCC(O)=O" BUA SMILES CACTVS 3.385 "CCCC(O)=O" BUA SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCCC(=O)O" BUA SMILES "OpenEye OEToolkits" 2.0.7 "CCCC(=O)O" # _pdbx_chem_comp_identifier.comp_id BUA _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "butanoic 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 BUA "Create component" 1999-07-08 RCSB BUA "Modify descriptor" 2011-06-04 RCSB BUA "Modify coordinates" 2021-06-23 RCSB ##