data_BUQ # _chem_comp.id BUQ _chem_comp.name 4-HYDROXY-2-BUTANONE _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 1999-10-19 _chem_comp.pdbx_modified_date 2011-06-04 _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 BUQ _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 1D7J _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 BUQ C1 C1 C 0 1 N N N 60.801 -6.061 -1.886 -0.758 0.000 2.369 C1 BUQ 1 BUQ C2 C2 C 0 1 N N N 60.614 -5.579 -0.464 0.041 0.000 1.092 C2 BUQ 2 BUQ O2 O2 O 0 1 N N N 60.498 -6.421 0.429 1.248 0.000 1.136 O2 BUQ 3 BUQ C3 C3 C 0 1 N N N 60.561 -4.093 -0.143 -0.664 0.000 -0.238 C3 BUQ 4 BUQ C4 C4 C 0 1 N N N 60.224 -3.229 -1.358 0.371 0.000 -1.365 C4 BUQ 5 BUQ O5 O5 O 0 1 N N N 59.076 -3.571 -2.124 -0.298 0.000 -2.627 O5 BUQ 6 BUQ H11 1H1 H 0 1 N N N 60.905 -5.299 -2.693 -1.386 -0.890 2.405 H11 BUQ 7 BUQ H12 2H1 H 0 1 N N N 61.674 -6.752 -1.923 -0.080 0.000 3.223 H12 BUQ 8 BUQ H13 3H1 H 0 1 N N N 59.968 -6.754 -2.146 -1.386 0.890 2.405 H13 BUQ 9 BUQ H31 1H3 H 0 1 N N N 59.854 -3.892 0.695 -1.288 -0.890 -0.318 H31 BUQ 10 BUQ H32 2H3 H 0 1 N N N 61.510 -3.755 0.333 -1.288 0.890 -0.318 H32 BUQ 11 BUQ H41 1H4 H 0 1 N N N 60.145 -2.163 -1.038 0.995 0.890 -1.284 H41 BUQ 12 BUQ H42 2H4 H 0 1 N N N 61.111 -3.183 -2.031 0.995 -0.890 -1.284 H42 BUQ 13 BUQ HO51 1HO5 H 0 0 N N N 58.866 -3.034 -2.879 0.388 0.000 -3.308 HO51 BUQ 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 BUQ C1 C2 SING N N 1 BUQ C1 H11 SING N N 2 BUQ C1 H12 SING N N 3 BUQ C1 H13 SING N N 4 BUQ C2 O2 DOUB N N 5 BUQ C2 C3 SING N N 6 BUQ C3 C4 SING N N 7 BUQ C3 H31 SING N N 8 BUQ C3 H32 SING N N 9 BUQ C4 O5 SING N N 10 BUQ C4 H41 SING N N 11 BUQ C4 H42 SING N N 12 BUQ O5 HO51 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 BUQ SMILES ACDLabs 10.04 "O=C(C)CCO" BUQ SMILES_CANONICAL CACTVS 3.341 "CC(=O)CCO" BUQ SMILES CACTVS 3.341 "CC(=O)CCO" BUQ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(=O)CCO" BUQ SMILES "OpenEye OEToolkits" 1.5.0 "CC(=O)CCO" BUQ InChI InChI 1.03 "InChI=1S/C4H8O2/c1-4(6)2-3-5/h5H,2-3H2,1H3" BUQ InChIKey InChI 1.03 LVSQXDHWDCMMRJ-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 BUQ "SYSTEMATIC NAME" ACDLabs 10.04 4-hydroxybutan-2-one BUQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 4-hydroxybutan-2-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 BUQ "Create component" 1999-10-19 EBI BUQ "Modify descriptor" 2011-06-04 RCSB #