data_GXS # _chem_comp.id GXS _chem_comp.name "(4R)-4-hydroxy-2,5-dioxopentanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C5 H6 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-01-16 _chem_comp.pdbx_modified_date 2014-12-19 _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 146.098 _chem_comp.one_letter_code ? _chem_comp.three_letter_code GXS _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 4OE7 _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 GXS O O O 0 1 N N N -6.430 22.085 -4.461 -3.668 0.523 0.284 O GXS 1 GXS C C C 0 1 N N N -6.193 22.479 -5.611 -2.749 0.669 -0.487 C GXS 2 GXS C1 C1 C 0 1 N N R -4.779 22.901 -6.022 -1.541 -0.226 -0.398 C1 GXS 3 GXS O1 O1 O 0 1 N N N -4.813 23.917 -7.046 -1.718 -1.161 0.669 O1 GXS 4 GXS C2 C2 C 0 1 N N N -3.958 21.699 -6.518 -0.296 0.622 -0.132 C2 GXS 5 GXS C3 C3 C 0 1 N N N -2.557 22.076 -7.021 0.928 -0.257 -0.165 C3 GXS 6 GXS C4 C4 C 0 1 N N N -1.724 22.762 -5.957 2.277 0.334 0.067 C4 GXS 7 GXS O3 O3 O 0 1 N N N -2.119 22.740 -4.768 3.369 -0.451 0.037 O3 GXS 8 GXS O4 O4 O 0 1 N N N -0.681 23.343 -6.319 2.389 1.522 0.282 O4 GXS 9 GXS H1 H1 H 0 1 N N N -6.994 22.526 -6.334 -2.796 1.439 -1.242 H1 GXS 10 GXS H2 H2 H 0 1 N N N -4.276 23.307 -5.132 -1.419 -0.766 -1.337 H2 GXS 11 GXS H3 H3 H 0 1 N N N -5.320 24.659 -6.739 -1.832 -0.749 1.536 H3 GXS 12 GXS H4 H4 H 0 1 N N N -4.506 21.220 -7.343 -0.210 1.393 -0.898 H4 GXS 13 GXS H7 H7 H 0 1 N N N -1.509 23.222 -4.222 4.222 -0.023 0.193 H7 GXS 14 GXS O2 O2 O 0 1 N Y N ? ? ? 0.816 -1.440 -0.379 O2 GXS 15 GXS H8 H8 H 0 1 N N N -3.849 20.986 -5.687 -0.379 1.092 0.848 H8 GXS 16 # 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 GXS O1 C1 SING N N 1 GXS C3 C2 SING N N 2 GXS C3 C4 SING N N 3 GXS C2 C1 SING N N 4 GXS O4 C4 DOUB N N 5 GXS C1 C SING N N 6 GXS C4 O3 SING N N 7 GXS C O DOUB N N 8 GXS C H1 SING N N 9 GXS C1 H2 SING N N 10 GXS O1 H3 SING N N 11 GXS C2 H4 SING N N 12 GXS O3 H7 SING N N 13 GXS C3 O2 DOUB N N 14 GXS C2 H8 SING N N 15 # 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 GXS SMILES ACDLabs 12.01 "O=CC(O)CC(=O)C(=O)O" GXS InChI InChI 1.03 "InChI=1S/C5H6O5/c6-2-3(7)1-4(8)5(9)10/h2-3,7H,1H2,(H,9,10)/t3-/m1/s1" GXS InChIKey InChI 1.03 QZKCWTOLHHFWCD-GSVOUGTGSA-N GXS SMILES_CANONICAL CACTVS 3.385 "O[C@H](CC(=O)C(O)=O)C=O" GXS SMILES CACTVS 3.385 "O[CH](CC(=O)C(O)=O)C=O" GXS SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C([C@H](C=O)O)C(=O)C(=O)O" GXS SMILES "OpenEye OEToolkits" 1.7.6 "C(C(C=O)O)C(=O)C(=O)O" # 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 GXS "SYSTEMATIC NAME" ACDLabs 12.01 "(4R)-4-hydroxy-2,5-dioxopentanoic acid" GXS "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(4R)-4-oxidanyl-2,5-bis(oxidanylidene)pentanoic 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 GXS "Create component" 2014-01-16 RCSB GXS "Initial release" 2014-12-24 RCSB #