data_KDE # _chem_comp.id KDE _chem_comp.name "prop-2-en-1-yl 3-deoxy-beta-L-gulo-oct-2-ulopyranosidonic acid" _chem_comp.type D-saccharide _chem_comp.pdbx_type ATOMS _chem_comp.formula "C11 H18 O8" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ;ALPHA-7-EPI-(3-DEOXY-D-MANNO-OCT-2-ULOSONIC ACID)-2-O-ALLYL; prop-2-en-1-yl 3-deoxy-beta-L-gulo-oct-2-ulosidonic acid; prop-2-en-1-yl 3-deoxy-L-gulo-oct-2-ulosidonic acid; prop-2-en-1-yl 3-deoxy-gulo-oct-2-ulosidonic acid ; _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-01-18 _chem_comp.pdbx_modified_date 2020-07-17 _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 278.256 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KDE _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 2R2E _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # # loop_ _pdbx_chem_comp_synonyms.ordinal _pdbx_chem_comp_synonyms.comp_id _pdbx_chem_comp_synonyms.name _pdbx_chem_comp_synonyms.provenance _pdbx_chem_comp_synonyms.type 1 KDE "ALPHA-7-EPI-(3-DEOXY-D-MANNO-OCT-2-ULOSONIC ACID)-2-O-ALLYL" PDB ? 2 KDE "prop-2-en-1-yl 3-deoxy-beta-L-gulo-oct-2-ulosidonic acid" PDB ? 3 KDE "prop-2-en-1-yl 3-deoxy-L-gulo-oct-2-ulosidonic acid" PDB ? 4 KDE "prop-2-en-1-yl 3-deoxy-gulo-oct-2-ulosidonic acid" PDB ? # # 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 KDE O1A O1A O 0 1 N N N 5.869 0.780 -0.460 -2.936 -0.011 1.683 O1A KDE 1 KDE C1 C1 C 0 1 N N N 4.776 0.107 -0.637 -1.897 0.601 1.613 C1 KDE 2 KDE O1B O1B O 0 1 N N N 4.675 -1.247 -0.708 -1.462 1.308 2.669 O1B KDE 3 KDE C2 C2 C 0 1 N N R 3.398 0.834 -0.775 -1.085 0.567 0.344 C2 KDE 4 KDE O2 O2 O 0 1 N N N 2.392 0.486 -1.890 -1.776 -0.202 -0.643 O2 KDE 5 KDE C9 C9 C 0 1 N N N 3.053 0.290 -3.339 -1.893 -1.589 -0.322 C9 KDE 6 KDE C10 C10 C 0 1 N N N 2.892 -0.885 -4.132 -2.515 -2.322 -1.483 C10 KDE 7 KDE C11 C11 C 0 1 N N N 3.544 -0.804 -5.345 -2.009 -3.462 -1.885 C11 KDE 8 KDE C3 C3 C 0 1 N N N 2.647 0.461 0.457 -0.881 1.994 -0.171 C3 KDE 9 KDE C4 C4 C 0 1 N N R 1.688 1.645 0.736 -0.005 1.955 -1.427 C4 KDE 10 KDE O4 O4 O 0 1 N N N 0.926 1.313 1.967 0.251 3.288 -1.872 O4 KDE 11 KDE C5 C5 C 0 1 N N R 2.217 3.092 0.682 1.320 1.263 -1.091 C5 KDE 12 KDE O5 O5 O 0 1 N N N 3.173 3.622 1.749 2.022 2.027 -0.108 O5 KDE 13 KDE C6 C6 C 0 1 N N R 2.723 3.337 -0.809 1.031 -0.136 -0.541 C6 KDE 14 KDE O6 O6 O 0 1 N N N 3.732 2.146 -0.971 0.187 -0.030 0.608 O6 KDE 15 KDE C7 C7 C 0 1 N N S 3.368 4.747 -1.273 2.346 -0.811 -0.147 C7 KDE 16 KDE O7 O7 O 0 1 N N N 4.312 4.640 -2.411 3.055 0.026 0.769 O7 KDE 17 KDE C8 C8 C 0 1 N N N 2.765 6.225 -1.320 2.049 -2.157 0.517 C8 KDE 18 KDE O8 O8 O 0 1 N N N 1.417 5.804 -1.275 3.277 -2.839 0.780 O8 KDE 19 KDE H9 H9 H 0 1 N N N 2.640 1.105 -3.952 -0.904 -2.000 -0.122 H9 KDE 20 KDE H9A H9A H 0 1 N N N 4.123 0.243 -3.089 -2.521 -1.707 0.560 H9A KDE 21 KDE H10 H10 H 0 1 N N N 2.321 -1.746 -3.816 -3.378 -1.908 -1.983 H10 KDE 22 KDE H11 H11 H 0 1 N N N 3.369 -1.729 -5.873 -1.146 -3.876 -1.386 H11 KDE 23 KDE H11A H11A H 0 0 N N N 4.125 0.034 -5.702 -2.455 -3.987 -2.717 H11A KDE 24 KDE H3 H3 H 0 1 N N N 2.082 -0.470 0.303 -1.848 2.435 -0.414 H3 KDE 25 KDE H3A H3A H 0 1 N N N 3.324 0.280 1.305 -0.390 2.591 0.597 H3A KDE 26 KDE H4 H4 H 0 1 N N N 1.040 1.716 -0.150 -0.519 1.401 -2.212 H4 KDE 27 KDE HO4 HO4 H 0 1 N N N 1.525 1.242 2.701 -0.546 3.788 -2.096 HO4 KDE 28 KDE H5 H5 H 0 1 N N N 1.360 3.718 0.971 1.927 1.183 -1.992 H5 KDE 29 KDE HO5 HO5 H 0 1 N N N 4.038 3.732 1.373 2.234 2.928 -0.389 HO5 KDE 30 KDE H6 H6 H 0 1 N N N 1.846 3.387 -1.471 0.531 -0.731 -1.305 H6 KDE 31 KDE H7 H7 H 0 1 N N N 3.658 4.784 -0.212 2.953 -0.971 -1.038 H7 KDE 32 KDE HO7 HO7 H 0 1 N N N 3.825 4.617 -3.226 2.573 0.211 1.587 HO7 KDE 33 KDE H8 H8 H 0 1 N N N 3.072 6.873 -0.486 1.519 -1.990 1.455 H8 KDE 34 KDE H8A H8A H 0 1 N N N 3.068 6.872 -2.156 1.433 -2.762 -0.147 H8A KDE 35 KDE HO8 HO8 H 0 1 N N N 1.144 5.710 -0.370 3.165 -3.702 1.202 HO8 KDE 36 KDE H18 H18 H 0 1 N N N 5.536 -1.635 -0.607 -2.015 1.296 3.462 H18 KDE 37 # # 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 KDE O1A C1 DOUB N N 1 KDE C1 O1B SING N N 2 KDE C1 C2 SING N N 3 KDE C2 O2 SING N N 4 KDE C2 C3 SING N N 5 KDE C2 O6 SING N N 6 KDE O2 C9 SING N N 7 KDE C9 C10 SING N N 8 KDE C9 H9 SING N N 9 KDE C9 H9A SING N N 10 KDE C10 C11 DOUB N N 11 KDE C10 H10 SING N N 12 KDE C11 H11 SING N N 13 KDE C11 H11A SING N N 14 KDE C3 C4 SING N N 15 KDE C3 H3 SING N N 16 KDE C3 H3A SING N N 17 KDE C4 O4 SING N N 18 KDE C4 C5 SING N N 19 KDE C4 H4 SING N N 20 KDE O4 HO4 SING N N 21 KDE C5 O5 SING N N 22 KDE C5 C6 SING N N 23 KDE C5 H5 SING N N 24 KDE O5 HO5 SING N N 25 KDE C6 O6 SING N N 26 KDE C6 C7 SING N N 27 KDE C6 H6 SING N N 28 KDE C7 O7 SING N N 29 KDE C7 C8 SING N N 30 KDE C7 H7 SING N N 31 KDE O7 HO7 SING N N 32 KDE C8 O8 SING N N 33 KDE C8 H8 SING N N 34 KDE C8 H8A SING N N 35 KDE O8 HO8 SING N N 36 KDE O1B H18 SING N N 37 # # 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 KDE SMILES ACDLabs 10.04 "O=C(O)C1(OC\C=C)OC(C(O)CO)C(O)C(O)C1" KDE SMILES_CANONICAL CACTVS 3.341 "OC[C@H](O)[C@H]1O[C@@](C[C@@H](O)[C@H]1O)(OCC=C)C(O)=O" KDE SMILES CACTVS 3.341 "OC[CH](O)[CH]1O[C](C[CH](O)[CH]1O)(OCC=C)C(O)=O" KDE SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C=CCO[C@@]1(C[C@H]([C@H]([C@H](O1)[C@H](CO)O)O)O)C(=O)O" KDE SMILES "OpenEye OEToolkits" 1.5.0 "C=CCOC1(CC(C(C(O1)C(CO)O)O)O)C(=O)O" KDE InChI InChI 1.03 "InChI=1S/C11H18O8/c1-2-3-18-11(10(16)17)4-6(13)8(15)9(19-11)7(14)5-12/h2,6-9,12-15H,1,3-5H2,(H,16,17)/t6-,7+,8-,9-,11-/m1/s1" KDE InChIKey InChI 1.03 LEEKAQBTVJRLOA-WNPHYYBUSA-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 KDE "SYSTEMATIC NAME" ACDLabs 10.04 "prop-2-en-1-yl 3-deoxy-beta-L-gulo-oct-2-ulopyranosidonic acid" KDE "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R,4R,5R,6R)-6-[(1S)-1,2-dihydroxyethyl]-4,5-dihydroxy-2-prop-2-enoxy-oxane-2-carboxylic acid" # # loop_ _pdbx_chem_comp_feature.comp_id _pdbx_chem_comp_feature.type _pdbx_chem_comp_feature.value _pdbx_chem_comp_feature.source _pdbx_chem_comp_feature.support KDE "CARBOHYDRATE ISOMER" D PDB ? KDE "CARBOHYDRATE RING" pyranose PDB ? KDE "CARBOHYDRATE ANOMER" alpha PDB ? KDE "CARBOHYDRATE PRIMARY CARBONYL GROUP" ketose PDB ? # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site KDE "Create component" 2008-01-18 RCSB KDE "Modify descriptor" 2011-06-04 RCSB KDE "Other modification" 2020-07-03 RCSB KDE "Modify synonyms" 2020-07-17 RCSB KDE "Modify internal type" 2020-07-17 RCSB KDE "Modify linking type" 2020-07-17 RCSB ##