data_HBS # _chem_comp.id HBS _chem_comp.name S,3-HYDROXYBUTAN-2-ONE _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 2003-04-21 _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 HBS _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 1P28 _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 HBS C4 C4 C 0 1 N N N 11.050 0.597 3.204 -1.153 1.334 0.552 C4 HBS 1 HBS C3 C3 C 0 1 N N S 10.740 1.283 1.875 -0.663 0.243 -0.402 C3 HBS 2 HBS O7 O7 O 0 1 N N N 9.828 2.342 2.157 -1.526 -0.892 -0.312 O7 HBS 3 HBS C2 C2 C 0 1 N N N 10.172 0.331 0.834 0.739 -0.160 -0.025 C2 HBS 4 HBS C1 C1 C 0 1 N N N 8.846 -0.324 1.068 1.899 0.744 -0.354 C1 HBS 5 HBS O2 O2 O 0 1 N N N 10.787 0.115 -0.216 0.934 -1.209 0.542 O2 HBS 6 HBS H41 H41 H 0 1 N N N 11.754 -0.231 3.034 -0.495 2.200 0.484 H41 HBS 7 HBS H42 H42 H 0 1 N N N 11.500 1.324 3.896 -2.168 1.626 0.279 H42 HBS 8 HBS H43 H43 H 0 1 N N N 10.119 0.204 3.639 -1.148 0.953 1.574 H43 HBS 9 HBS H3 H3 H 0 1 N N N 11.672 1.665 1.434 -0.669 0.625 -1.423 H3 HBS 10 HBS HO7 HO7 H 0 1 N N N 9.610 2.795 1.351 -2.447 -0.705 -0.541 HO7 HBS 11 HBS H11 H11 H 0 1 N N N 8.590 -0.953 0.203 1.531 1.637 -0.861 H11 HBS 12 HBS H12 H12 H 0 1 N N N 8.900 -0.948 1.972 2.408 1.032 0.565 H12 HBS 13 HBS H13 H13 H 0 1 N N N 8.074 0.448 1.201 2.596 0.218 -1.006 H13 HBS 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 HBS C4 C3 SING N N 1 HBS C4 H41 SING N N 2 HBS C4 H42 SING N N 3 HBS C4 H43 SING N N 4 HBS C3 O7 SING N N 5 HBS C3 C2 SING N N 6 HBS C3 H3 SING N N 7 HBS O7 HO7 SING N N 8 HBS C2 C1 SING N N 9 HBS C2 O2 DOUB N N 10 HBS C1 H11 SING N N 11 HBS C1 H12 SING N N 12 HBS C1 H13 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 HBS SMILES ACDLabs 11.02 "O=C(C)C(O)C" HBS SMILES_CANONICAL CACTVS 3.352 "C[C@H](O)C(C)=O" HBS SMILES CACTVS 3.352 "C[CH](O)C(C)=O" HBS SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "C[C@@H](C(=O)C)O" HBS SMILES "OpenEye OEToolkits" 1.7.0 "CC(C(=O)C)O" HBS InChI InChI 1.03 "InChI=1S/C4H8O2/c1-3(5)4(2)6/h3,5H,1-2H3/t3-/m0/s1" HBS InChIKey InChI 1.03 ROWKJAVDOGWPAT-VKHMYHEASA-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 HBS "SYSTEMATIC NAME" ACDLabs 11.02 "(3S)-3-hydroxybutan-2-one" HBS "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "(3S)-3-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 HBS "Create component" 2003-04-21 RCSB HBS "Modify descriptor" 2011-06-04 RCSB #