data_KDA # _chem_comp.id KDA _chem_comp.name "prop-2-en-1-yl 3-deoxy-alpha-D-manno-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 KDO _chem_comp.pdbx_synonyms ;(3-DEOXY-D-MANNO-OCT-2-ULOSONIC ACID)-2-O-ALLYL; prop-2-en-1-yl 3-deoxy-alpha-D-manno-oct-2-ulosidonic acid; prop-2-en-1-yl 3-deoxy-D-manno-oct-2-ulosidonic acid; prop-2-en-1-yl 3-deoxy-manno-oct-2-ulosidonic acid ; _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2003-09-15 _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 KDA _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1Q9Q _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 KDA "(3-DEOXY-D-MANNO-OCT-2-ULOSONIC ACID)-2-O-ALLYL" PDB ? 2 KDA "prop-2-en-1-yl 3-deoxy-alpha-D-manno-oct-2-ulosidonic acid" PDB ? 3 KDA "prop-2-en-1-yl 3-deoxy-D-manno-oct-2-ulosidonic acid" PDB ? 4 KDA "prop-2-en-1-yl 3-deoxy-manno-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 KDA C1 C1 C 0 1 N N N 9.314 35.413 138.955 0.573 -1.230 -2.274 C1 KDA 1 KDA O1B O1A O 0 1 N N N 9.279 34.554 139.881 0.713 -0.879 -3.562 O1B KDA 2 KDA O1A O1B O 0 1 N N N 9.697 35.141 137.789 0.932 -2.322 -1.903 O1A KDA 3 KDA C2 C2 C 0 1 N N R 8.865 36.855 139.242 -0.030 -0.261 -1.291 C2 KDA 4 KDA C3 C3 C 0 1 N N N 7.635 37.126 138.349 -1.448 0.100 -1.739 C3 KDA 5 KDA C4 C4 C 0 1 N N R 7.084 38.542 138.605 -2.041 1.111 -0.752 C4 KDA 6 KDA O4 O4 O 0 1 N N N 5.921 38.722 137.743 -3.414 1.346 -1.073 O4 KDA 7 KDA C5 C5 C 0 1 N N R 6.702 38.639 140.126 -1.932 0.534 0.663 C5 KDA 8 KDA O5 O5 O 0 1 N N N 5.687 37.642 140.425 -2.771 -0.616 0.776 O5 KDA 9 KDA C6 C6 C 0 1 N N R 7.982 38.384 140.968 -0.478 0.141 0.931 C6 KDA 10 KDA O6 O6 O 0 1 N N N 8.468 37.015 140.645 -0.071 -0.861 0.002 O6 KDA 11 KDA C7 C7 C 0 1 N N R 7.646 38.491 142.464 -0.352 -0.403 2.355 C7 KDA 12 KDA O7 O7 O 0 1 N N N 7.373 39.848 142.753 -0.755 0.602 3.287 O7 KDA 13 KDA C8 C8 C 0 1 N N N 8.814 38.033 143.339 1.102 -0.794 2.625 C8 KDA 14 KDA O8 O8 O 0 1 N N N 9.997 38.741 142.976 1.220 -1.302 3.955 O8 KDA 15 KDA O2 O2 O 0 1 N N N 9.927 37.793 138.909 0.768 0.922 -1.240 O2 KDA 16 KDA C9 C9 C 0 1 N N N 11.151 37.526 139.639 2.075 0.520 -0.825 C9 KDA 17 KDA C10 C10 C 0 1 N N N 12.219 38.405 139.045 2.972 1.729 -0.750 C10 KDA 18 KDA C11 C11 C 0 1 N N N 13.423 38.598 139.580 3.535 2.058 0.385 C11 KDA 19 KDA HO1B H1A H 0 0 N N N 8.989 34.759 140.762 1.101 -1.501 -4.193 HO1B KDA 20 KDA H31 H31 H 0 1 N N N 7.860 36.957 137.270 -1.414 0.540 -2.736 H31 KDA 21 KDA H32 H32 H 0 1 N N N 6.849 36.345 138.477 -2.066 -0.797 -1.757 H32 KDA 22 KDA H4 H4 H 0 1 N N N 7.827 39.340 138.375 -1.487 2.048 -0.810 H4 KDA 23 KDA HO4 HO4 H 0 1 N Y N 5.581 39.595 137.900 -3.434 1.696 -1.974 HO4 KDA 24 KDA H5 H5 H 0 1 N N N 6.293 39.647 140.369 -2.244 1.286 1.389 H5 KDA 25 KDA HO5 HO5 H 0 1 N Y N 5.456 37.700 141.344 -3.675 -0.322 0.595 HO5 KDA 26 KDA H6 H6 H 0 1 N N N 8.769 39.138 140.732 0.160 1.017 0.820 H6 KDA 27 KDA H7 H7 H 0 1 N N N 6.770 37.835 142.682 -0.990 -1.279 2.467 H7 KDA 28 KDA HO7 HO7 H 0 1 N Y N 7.165 39.914 143.677 -0.167 1.357 3.155 HO7 KDA 29 KDA H81 H81 H 0 1 N N N 8.585 38.128 144.426 1.410 -1.560 1.914 H81 KDA 30 KDA H82 H82 H 0 1 N N N 8.958 36.928 143.300 1.740 0.082 2.513 H82 KDA 31 KDA HO8 HO8 H 0 1 N Y N 10.722 38.456 143.519 2.149 -1.536 4.083 HO8 KDA 32 KDA H91 H91 H 0 1 N N N 11.040 37.654 140.741 2.482 -0.190 -1.544 H91 KDA 33 KDA H92 H92 H 0 1 N N N 11.428 36.446 139.649 2.016 0.051 0.156 H92 KDA 34 KDA H10 H10 H 0 1 N N N 12.106 38.974 138.107 3.150 2.324 -1.634 H10 KDA 35 KDA H111 H111 H 0 0 N N N 13.536 38.028 140.517 4.178 2.924 0.438 H111 KDA 36 KDA H112 H112 H 0 0 N N N 14.205 39.242 139.144 3.357 1.462 1.268 H112 KDA 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 KDA C1 O1B SING N N 1 KDA C1 O1A DOUB N N 2 KDA C1 C2 SING N N 3 KDA O1B HO1B SING N N 4 KDA C2 C3 SING N N 5 KDA C2 O6 SING N N 6 KDA C2 O2 SING N N 7 KDA C3 C4 SING N N 8 KDA C3 H31 SING N N 9 KDA C3 H32 SING N N 10 KDA C4 O4 SING N N 11 KDA C4 C5 SING N N 12 KDA C4 H4 SING N N 13 KDA O4 HO4 SING N N 14 KDA C5 O5 SING N N 15 KDA C5 C6 SING N N 16 KDA C5 H5 SING N N 17 KDA O5 HO5 SING N N 18 KDA C6 O6 SING N N 19 KDA C6 C7 SING N N 20 KDA C6 H6 SING N N 21 KDA C7 O7 SING N N 22 KDA C7 C8 SING N N 23 KDA C7 H7 SING N N 24 KDA O7 HO7 SING N N 25 KDA C8 O8 SING N N 26 KDA C8 H81 SING N N 27 KDA C8 H82 SING N N 28 KDA O8 HO8 SING N N 29 KDA O2 C9 SING N N 30 KDA C9 C10 SING N N 31 KDA C9 H91 SING N N 32 KDA C9 H92 SING N N 33 KDA C10 C11 DOUB N N 34 KDA C10 H10 SING N N 35 KDA C11 H111 SING N N 36 KDA C11 H112 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 KDA SMILES ACDLabs 10.04 "O=C(O)C1(OC\C=C)OC(C(O)CO)C(O)C(O)C1" KDA 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" KDA SMILES CACTVS 3.341 "OC[CH](O)[CH]1O[C](C[CH](O)[CH]1O)(OCC=C)C(O)=O" KDA 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" KDA SMILES "OpenEye OEToolkits" 1.5.0 "C=CCOC1(CC(C(C(O1)C(CO)O)O)O)C(=O)O" KDA 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" KDA InChIKey InChI 1.03 LEEKAQBTVJRLOA-UEWQFTGXSA-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 KDA "SYSTEMATIC NAME" ACDLabs 10.04 "prop-2-en-1-yl 3-deoxy-alpha-D-manno-oct-2-ulopyranosidonic acid" KDA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R,4R,5R,6R)-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxy-2-prop-2-enoxy-oxane-2-carboxylic acid" # _pdbx_chem_comp_related.comp_id KDA _pdbx_chem_comp_related.related_comp_id KDO _pdbx_chem_comp_related.relationship_type "Carbohydrate core" _pdbx_chem_comp_related.details ? # # loop_ _pdbx_chem_comp_atom_related.ordinal _pdbx_chem_comp_atom_related.comp_id _pdbx_chem_comp_atom_related.atom_id _pdbx_chem_comp_atom_related.related_comp_id _pdbx_chem_comp_atom_related.related_atom_id _pdbx_chem_comp_atom_related.related_type 1 KDA C1 KDO C1 "Carbohydrate core" 2 KDA C2 KDO C2 "Carbohydrate core" 3 KDA C3 KDO C3 "Carbohydrate core" 4 KDA C4 KDO C4 "Carbohydrate core" 5 KDA C5 KDO C5 "Carbohydrate core" 6 KDA C6 KDO C6 "Carbohydrate core" 7 KDA C7 KDO C7 "Carbohydrate core" 8 KDA C8 KDO C8 "Carbohydrate core" 9 KDA O1B KDO O1B "Carbohydrate core" 10 KDA O1A KDO O1A "Carbohydrate core" 11 KDA O2 KDO O2 "Carbohydrate core" 12 KDA O4 KDO O4 "Carbohydrate core" 13 KDA O5 KDO O5 "Carbohydrate core" 14 KDA O6 KDO O6 "Carbohydrate core" 15 KDA O7 KDO O7 "Carbohydrate core" 16 KDA O8 KDO O8 "Carbohydrate core" 17 KDA HO1B KDO HO1B "Carbohydrate core" 18 KDA H31 KDO H31 "Carbohydrate core" 19 KDA H32 KDO H32 "Carbohydrate core" 20 KDA H4 KDO H4 "Carbohydrate core" 21 KDA H5 KDO H5 "Carbohydrate core" 22 KDA H6 KDO H6 "Carbohydrate core" 23 KDA H7 KDO H7 "Carbohydrate core" 24 KDA H81 KDO H81 "Carbohydrate core" 25 KDA H82 KDO H82 "Carbohydrate core" 26 KDA HO4 KDO HO4 "Carbohydrate core" 27 KDA HO5 KDO HO5 "Carbohydrate core" 28 KDA HO7 KDO HO7 "Carbohydrate core" 29 KDA HO8 KDO HO8 "Carbohydrate core" # # 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 KDA "CARBOHYDRATE ISOMER" D PDB ? KDA "CARBOHYDRATE RING" pyranose PDB ? KDA "CARBOHYDRATE ANOMER" alpha PDB ? KDA "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 KDA "Create component" 2003-09-15 RCSB KDA "Modify descriptor" 2011-06-04 RCSB KDA "Other modification" 2020-07-03 RCSB KDA "Modify parent residue" 2020-07-17 RCSB KDA "Modify name" 2020-07-17 RCSB KDA "Modify synonyms" 2020-07-17 RCSB KDA "Modify linking type" 2020-07-17 RCSB KDA "Modify atom id" 2020-07-17 RCSB KDA "Modify component atom id" 2020-07-17 RCSB KDA "Modify leaving atom flag" 2020-07-17 RCSB ##