data_D54 # _chem_comp.id D54 _chem_comp.name "4-deoxy-L-threo-hex-5-ulosuronic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H8 O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms 5-keto-4-deoxy-D-Galacturonate _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-03-23 _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 176.124 _chem_comp.one_letter_code ? _chem_comp.three_letter_code D54 _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 3QPE _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 D54 OAA OAA O 0 1 N N N 30.609 4.044 -63.420 -4.196 0.178 0.229 OAA D54 1 D54 OAB OAB O 0 1 N N N 31.382 6.646 -64.450 -2.193 -1.469 0.467 OAB D54 2 D54 OAC OAC O 0 1 N N N 31.934 7.967 -59.586 1.519 1.533 -0.160 OAC D54 3 D54 OAD OAD O 0 1 N N N 28.718 7.163 -58.416 3.056 -1.515 0.030 OAD D54 4 D54 CAE CAE C 0 1 N N N 30.705 5.065 -62.732 -3.322 0.366 -0.584 CAE D54 5 D54 CAF CAF C 0 1 N N R 30.491 6.465 -63.344 -2.092 -0.504 -0.581 CAF D54 6 D54 CAG CAG C 0 1 N N S 30.711 7.514 -62.235 -0.853 0.365 -0.357 CAG D54 7 D54 CAH CAH C 0 1 N N N 30.141 7.016 -60.896 0.382 -0.529 -0.230 CAH D54 8 D54 CAI CAI C 0 1 N N N 30.766 7.583 -59.610 1.616 0.329 -0.131 CAI D54 9 D54 CAJ CAJ C 0 1 N N N 29.898 7.632 -58.335 2.958 -0.307 0.001 CAJ D54 10 D54 OAK OAK O 0 1 N N N 30.122 8.784 -62.592 -1.016 1.125 0.842 OAK D54 11 D54 OAL OAL O 0 1 N N N 30.422 8.121 -57.304 4.060 0.460 0.089 OAL D54 12 D54 HOAB HOAB H 0 0 N N N 31.663 5.798 -64.773 -2.272 -1.084 1.350 HOAB D54 13 D54 HAE HAE H 0 1 N N N 30.943 4.976 -61.682 -3.423 1.157 -1.312 HAE D54 14 D54 HAF HAF H 0 1 N N N 29.468 6.579 -63.732 -2.007 -1.016 -1.540 HAF D54 15 D54 HAG HAG H 0 1 N N N 31.795 7.661 -62.122 -0.726 1.042 -1.202 HAG D54 16 D54 HAH HAH H 0 1 N N N 29.075 7.286 -60.881 0.294 -1.144 0.666 HAH D54 17 D54 HAHA HAHA H 0 0 N N N 30.288 5.926 -60.870 0.456 -1.173 -1.106 HAHA D54 18 D54 HOAK HOAK H 0 0 N N N 30.272 9.410 -61.894 -1.134 0.586 1.637 HOAK D54 19 D54 HOAL HOAL H 0 0 N N N 29.800 8.088 -56.586 4.908 0.002 0.173 HOAL D54 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 D54 OAA CAE DOUB N N 1 D54 OAB CAF SING N N 2 D54 OAB HOAB SING N N 3 D54 CAI OAC DOUB N N 4 D54 OAD CAJ DOUB N N 5 D54 CAF CAE SING N N 6 D54 CAE HAE SING N N 7 D54 CAF CAG SING N N 8 D54 CAF HAF SING N N 9 D54 OAK CAG SING N N 10 D54 CAG CAH SING N N 11 D54 CAG HAG SING N N 12 D54 CAH CAI SING N N 13 D54 CAH HAH SING N N 14 D54 CAH HAHA SING N N 15 D54 CAI CAJ SING N N 16 D54 CAJ OAL SING N N 17 D54 OAK HOAK SING N N 18 D54 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 D54 SMILES ACDLabs 12.01 "O=CC(O)C(O)CC(=O)C(=O)O" D54 SMILES_CANONICAL CACTVS 3.370 "O[C@@H](CC(=O)C(O)=O)[C@@H](O)C=O" D54 SMILES CACTVS 3.370 "O[CH](CC(=O)C(O)=O)[CH](O)C=O" D54 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "C([C@@H]([C@H](C=O)O)O)C(=O)C(=O)O" D54 SMILES "OpenEye OEToolkits" 1.7.0 "C(C(C(C=O)O)O)C(=O)C(=O)O" D54 InChI InChI 1.03 "InChI=1S/C6H8O6/c7-2-5(10)3(8)1-4(9)6(11)12/h2-3,5,8,10H,1H2,(H,11,12)/t3-,5-/m0/s1" D54 InChIKey InChI 1.03 IMUGYKFHMJLTOU-UCORVYFPSA-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 D54 "SYSTEMATIC NAME" ACDLabs 12.01 "4-deoxy-L-threo-hex-5-ulosuronic acid" D54 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "(4S,5R)-4,5-dihydroxy-2,6-dioxo-hexanoic 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 D54 "Create component" 2011-03-23 RCSB D54 "Modify descriptor" 2011-06-04 RCSB D54 "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id D54 _pdbx_chem_comp_synonyms.name 5-keto-4-deoxy-D-Galacturonate _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##