data_ALU # _chem_comp.id ALU _chem_comp.name "METHYL HYDROGEN (S)-ACETYLPHOSPHONATE" _chem_comp.type non-polymer _chem_comp.pdbx_type ? _chem_comp.formula "C3 H7 O4 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-12-14 _chem_comp.pdbx_modified_date 2011-06-04 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 138.059 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ALU _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 2VJY _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 ALU O3 O3 O 0 1 N N N 39.919 -12.267 -2.920 -1.318 -0.882 0.090 O3 ALU 1 ALU C5 C5 C 0 1 N N N 40.650 -12.494 -4.125 -2.724 -0.651 -0.024 C5 ALU 2 ALU C3 C3 C 0 1 N N N 39.245 -9.657 0.084 2.651 0.465 -0.093 C3 ALU 3 ALU C2 C2 C 0 1 N N N 38.723 -10.241 -1.208 1.441 -0.428 0.013 C2 ALU 4 ALU O5 O5 O 0 1 N N N 37.513 -10.292 -1.431 1.581 -1.621 0.136 O5 ALU 5 ALU O2 O2 O 0 1 N N N 41.262 -10.579 -1.727 -0.412 0.997 -1.331 O2 ALU 6 ALU O1 O1 O 0 1 N N N 39.635 -10.096 -3.680 -0.401 1.332 1.171 O1 ALU 7 ALU P1 P1 P 0 1 N N S 39.907 -10.764 -2.360 -0.223 0.290 -0.044 P1 ALU 8 ALU H5C1 1H5C H 0 0 N N N 39.951 -12.552 -4.973 -3.040 0.052 0.746 H5C1 ALU 9 ALU H5C2 2H5C H 0 0 N N N 41.355 -11.666 -4.288 -2.945 -0.237 -1.008 H5C2 ALU 10 ALU H5C3 3H5C H 0 0 N N N 41.207 -13.439 -4.043 -3.258 -1.593 0.102 H5C3 ALU 11 ALU H3C1 1H3C H 0 0 N N N 39.372 -10.460 0.825 2.932 0.573 -1.140 H3C1 ALU 12 ALU H3C2 2H3C H 0 0 N N N 40.215 -9.171 -0.099 2.418 1.444 0.324 H3C2 ALU 13 ALU H3C3 3H3C H 0 0 N N N 38.529 -8.915 0.467 3.479 0.022 0.461 H3C3 ALU 14 ALU H1 H1 H 0 1 N N N 39.578 -9.156 -3.554 -0.290 0.937 2.047 H1 ALU 15 # 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 ALU O3 C5 SING N N 1 ALU O3 P1 SING N N 2 ALU C3 C2 SING N N 3 ALU C2 O5 DOUB N N 4 ALU C2 P1 SING N N 5 ALU O1 P1 SING N N 6 ALU O2 P1 DOUB N N 7 ALU C5 H5C1 SING N N 8 ALU C5 H5C2 SING N N 9 ALU C5 H5C3 SING N N 10 ALU C3 H3C1 SING N N 11 ALU C3 H3C2 SING N N 12 ALU C3 H3C3 SING N N 13 ALU O1 H1 SING N N 14 # 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 ALU SMILES ACDLabs 10.04 "O=C(C)P(=O)(O)OC" ALU SMILES_CANONICAL CACTVS 3.341 "CO[P@](O)(=O)C(C)=O" ALU SMILES CACTVS 3.341 "CO[P](O)(=O)C(C)=O" ALU SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(=O)[P@](=O)(O)OC" ALU SMILES "OpenEye OEToolkits" 1.5.0 "CC(=O)P(=O)(O)OC" ALU InChI InChI 1.03 "InChI=1S/C3H7O4P/c1-3(4)8(5,6)7-2/h1-2H3,(H,5,6)" ALU InChIKey InChI 1.03 QECABVMKPMRCRZ-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 ALU "SYSTEMATIC NAME" ACDLabs 10.04 "methyl hydrogen (S)-acetylphosphonate" ALU "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "ethanoyl-methoxy-phosphinic 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 ALU "Create component" 2007-12-14 EBI ALU "Modify descriptor" 2011-06-04 RCSB #