data_DXL # _chem_comp.id DXL _chem_comp.name "D-xylaric acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C5 H8 O7" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms m-Xylarate _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-09-27 _chem_comp.pdbx_modified_date 2020-06-17 _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 180.113 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DXL _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 3OZM _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 DXL OAA OAA O 0 1 N N N -8.427 25.222 47.237 -2.744 -1.510 0.091 OAA DXL 1 DXL OAB OAB O 0 1 N N N -6.110 25.643 48.616 -1.249 1.816 0.281 OAB DXL 2 DXL OAC OAC O 0 1 N N N -4.935 22.943 45.403 1.249 1.816 0.281 OAC DXL 3 DXL OAD OAD O 0 1 N N N -5.065 26.116 43.734 2.744 -1.510 0.091 OAD DXL 4 DXL OAE OAE O 0 1 N N N -7.756 23.143 46.794 -3.228 0.472 -0.756 OAE DXL 5 DXL CAF CAF C 0 1 N N N -7.564 24.324 47.168 -2.480 -0.207 -0.095 CAF DXL 6 DXL CAG CAG C 0 1 N N R -6.124 24.662 47.565 -1.249 0.407 0.521 CAG DXL 7 DXL CAH CAH C 0 1 N N N -5.346 25.207 46.352 -0.000 -0.217 -0.104 CAH DXL 8 DXL CAI CAI C 0 1 N N S -5.486 24.248 45.154 1.249 0.407 0.521 CAI DXL 9 DXL CAJ CAJ C 0 1 N N N -4.969 24.879 43.843 2.480 -0.207 -0.095 CAJ DXL 10 DXL OAK OAK O 0 1 N N N -4.511 24.112 42.974 3.228 0.472 -0.756 OAK DXL 11 DXL OAL OAL O 0 1 N N N -3.980 25.373 46.757 -0.000 -1.626 0.136 OAL DXL 12 DXL HOAA HOAA H 0 0 N N N -9.267 24.876 46.960 -3.545 -1.859 -0.323 HOAA DXL 13 DXL HOAB HOAB H 0 0 N N N -5.212 25.843 48.852 -1.249 2.055 -0.656 HOAB DXL 14 DXL HOAC HOAC H 0 0 N N N -4.465 22.645 44.633 1.249 2.055 -0.656 HOAC DXL 15 DXL HOAD HOAD H 0 0 N N N -4.735 26.386 42.885 3.545 -1.859 -0.323 HOAD DXL 16 DXL HAG HAG H 0 1 N N N -5.643 23.740 47.922 -1.249 0.222 1.595 HAG DXL 17 DXL HAH HAH H 0 1 N N N -5.748 26.177 46.023 -0.000 -0.032 -1.178 HAH DXL 18 DXL HAI HAI H 0 1 N N N -6.565 24.083 45.019 1.249 0.222 1.595 HAI DXL 19 DXL HOAL HOAL H 0 0 N N N -3.472 25.709 46.028 0.000 -1.865 1.073 HOAL DXL 20 # # 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 DXL CAF OAA SING N N 1 DXL OAA HOAA SING N N 2 DXL CAG OAB SING N N 3 DXL OAB HOAB SING N N 4 DXL CAI OAC SING N N 5 DXL OAC HOAC SING N N 6 DXL OAD CAJ SING N N 7 DXL OAD HOAD SING N N 8 DXL OAE CAF DOUB N N 9 DXL CAF CAG SING N N 10 DXL CAH CAG SING N N 11 DXL CAG HAG SING N N 12 DXL CAI CAH SING N N 13 DXL CAH OAL SING N N 14 DXL CAH HAH SING N N 15 DXL CAJ CAI SING N N 16 DXL CAI HAI SING N N 17 DXL OAK CAJ DOUB N N 18 DXL OAL HOAL SING N N 19 # # 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 DXL SMILES ACDLabs 12.01 "O=C(O)C(O)C(O)C(O)C(=O)O" DXL SMILES_CANONICAL CACTVS 3.370 "O[C@H]([C@@H](O)C(O)=O)[C@H](O)C(O)=O" DXL SMILES CACTVS 3.370 "O[CH]([CH](O)C(O)=O)[CH](O)C(O)=O" DXL SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "[C@@H](C([C@@H](C(=O)O)O)O)(C(=O)O)O" DXL SMILES "OpenEye OEToolkits" 1.7.0 "C(C(C(=O)O)O)(C(C(=O)O)O)O" DXL InChI InChI 1.03 "InChI=1S/C5H8O7/c6-1(2(7)4(9)10)3(8)5(11)12/h1-3,6-8H,(H,9,10)(H,11,12)/t1-,2-,3+" DXL InChIKey InChI 1.03 NPTTZSYLTYJCPR-FFEAPLRNSA-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 DXL "SYSTEMATIC NAME" ACDLabs 12.01 "D-xylaric acid" DXL "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "(2R,4S)-2,3,4-trihydroxypentanedioic 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 DXL "Create component" 2010-09-27 RCSB DXL "Modify descriptor" 2011-06-04 RCSB DXL "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id DXL _pdbx_chem_comp_synonyms.name m-Xylarate _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##