data_4Y8 # _chem_comp.id 4Y8 _chem_comp.name 1-hydroxypropan-2-one _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C3 H6 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-03-05 _chem_comp.pdbx_modified_date 2015-06-26 _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 74.079 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4Y8 _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 4YGW _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 4Y8 O O1 O 0 1 N N N 7.556 2.225 12.679 0.435 -1.270 0.000 O 4Y8 1 4Y8 C C1 C 0 1 N N N 6.832 2.273 13.659 0.528 -0.066 0.002 C 4Y8 2 4Y8 CM2 C2 C 0 1 N N N 6.053 3.512 13.995 1.888 0.584 -0.001 CM2 4Y8 3 4Y8 CM1 C3 C 0 1 N N N 6.790 1.132 14.634 -0.714 0.787 0.001 CM1 4Y8 4 4Y8 O1 O2 O 0 1 N Y N 5.183 0.622 14.841 -1.869 -0.055 -0.001 O1 4Y8 5 4Y8 H1 H1 H 0 1 N N N 6.256 4.288 13.243 2.212 0.743 -1.030 H1 4Y8 6 4Y8 H2 H2 H 0 1 N N N 4.978 3.279 14.001 1.834 1.543 0.514 H2 4Y8 7 4Y8 H3 H3 H 0 1 N N N 6.354 3.876 14.988 2.601 -0.063 0.509 H3 4Y8 8 4Y8 H4 H4 H 0 1 N N N 7.393 0.297 14.247 -0.725 1.415 0.892 H4 4Y8 9 4Y8 H5 H5 H 0 1 N N N 7.198 1.461 15.601 -0.722 1.417 -0.888 H5 4Y8 10 4Y8 H6 H6 H 0 1 N N N 5.156 -0.100 15.458 -2.707 0.427 -0.002 H6 4Y8 11 # 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 4Y8 O C DOUB N N 1 4Y8 C CM2 SING N N 2 4Y8 C CM1 SING N N 3 4Y8 CM1 O1 SING N N 4 4Y8 CM2 H1 SING N N 5 4Y8 CM2 H2 SING N N 6 4Y8 CM2 H3 SING N N 7 4Y8 CM1 H4 SING N N 8 4Y8 CM1 H5 SING N N 9 4Y8 O1 H6 SING N N 10 # 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 4Y8 SMILES ACDLabs 12.01 "O=C(C)CO" 4Y8 InChI InChI 1.03 "InChI=1S/C3H6O2/c1-3(5)2-4/h4H,2H2,1H3" 4Y8 InChIKey InChI 1.03 XLSMFKSTNGKWQX-UHFFFAOYSA-N 4Y8 SMILES_CANONICAL CACTVS 3.385 "CC(=O)CO" 4Y8 SMILES CACTVS 3.385 "CC(=O)CO" 4Y8 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CC(=O)CO" 4Y8 SMILES "OpenEye OEToolkits" 1.9.2 "CC(=O)CO" # 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 4Y8 "SYSTEMATIC NAME" ACDLabs 12.01 1-hydroxypropan-2-one 4Y8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 1-oxidanylpropan-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 4Y8 "Create component" 2015-03-05 RCSB 4Y8 "Initial release" 2015-07-01 RCSB #