data_KO2 # _chem_comp.id KO2 _chem_comp.name "prop-2-en-1-yl D-glycero-alpha-D-talo-oct-2-ulopyranosidonic acid" _chem_comp.type "D-saccharide, alpha linking" _chem_comp.pdbx_type ATOMS _chem_comp.formula "C11 H18 O9" _chem_comp.mon_nstd_parent_comp_id KDO _chem_comp.pdbx_synonyms ;prop-2-en-1-yl D-glycero-alpha-D-talo-oct-2-ulosidonic acid; prop-2-en-1-yl D-glycero-D-talo-oct-2-ulosidonic acid; prop-2-en-1-yl D-glycero-talo-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 294.255 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KO2 _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 2R2H _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 KO2 "prop-2-en-1-yl D-glycero-alpha-D-talo-oct-2-ulosidonic acid" PDB ? 2 KO2 "prop-2-en-1-yl D-glycero-D-talo-oct-2-ulosidonic acid" PDB ? 3 KO2 "prop-2-en-1-yl D-glycero-talo-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 KO2 C1 C1 C 0 1 N N N -8.448 0.459 66.520 -2.039 -0.907 1.309 C1 KO2 1 KO2 O1B O1B O 0 1 N N N -8.391 -0.799 66.476 -2.327 -0.144 2.376 O1B KO2 2 KO2 C2 C2 C 0 1 N N R -7.146 1.236 66.759 -1.184 -0.356 0.197 C2 KO2 3 KO2 O6 O6 O 0 1 N N N -7.496 2.658 66.910 0.103 -0.009 0.713 O6 KO2 4 KO2 C6 C6 C 0 1 N N R -6.390 3.536 67.167 1.006 0.502 -0.269 C6 KO2 5 KO2 C7 C7 C 0 1 N N R -6.970 4.911 67.503 2.353 0.810 0.388 C7 KO2 6 KO2 C8 C8 C 0 1 N N N -7.845 4.864 68.781 2.930 -0.471 0.994 C8 KO2 7 KO2 O8 O8 O 0 1 N N N -6.996 4.503 69.863 4.129 -0.163 1.708 O8 KO2 8 KO2 O7 O7 O 0 1 N N N -5.861 5.782 67.678 3.257 1.321 -0.594 O7 KO2 9 KO2 C5 C5 C 0 1 N N R -5.595 3.561 65.840 0.428 1.784 -0.874 C5 KO2 10 KO2 O5 O5 O 0 1 N N N -6.448 4.005 64.768 0.295 2.775 0.146 O5 KO2 11 KO2 C4 C4 C 0 1 N N S -5.128 2.130 65.565 -0.947 1.480 -1.477 C4 KO2 12 KO2 O4 O4 O 0 1 N N N -4.375 2.107 64.397 -1.525 2.685 -1.981 O4 KO2 13 KO2 C3 C3 C 0 1 N N S -6.267 1.083 65.525 -1.850 0.892 -0.389 C3 KO2 14 KO2 O3 O3 O 0 1 N N N -7.081 1.202 64.337 -2.045 1.859 0.644 O3 KO2 15 KO2 O2 O2 O 0 1 N N N -6.382 0.745 67.918 -1.038 -1.344 -0.825 O2 KO2 16 KO2 C11 C11 C 0 1 N N N -7.035 -0.120 71.479 1.105 -3.914 -1.835 C11 KO2 17 KO2 C10 C10 C 0 1 N N N -6.883 -0.347 70.110 -0.076 -3.395 -1.609 C10 KO2 18 KO2 C9 C9 C 0 1 N N N -7.152 0.682 69.198 -0.286 -2.490 -0.423 C9 KO2 19 KO2 O1A O1A O 0 1 N N N -9.467 1.153 66.341 -2.463 -2.036 1.243 O1A KO2 20 KO2 HO1B HO1B H 0 0 N N N -9.253 -1.149 66.283 -2.879 -0.541 3.063 HO1B KO2 21 KO2 H6 H6 H 0 1 N N N -5.742 3.227 68.000 1.147 -0.240 -1.055 H6 KO2 22 KO2 H7 H7 H 0 1 N N N -7.630 5.262 66.696 2.213 1.552 1.174 H7 KO2 23 KO2 H81 H8 H 0 1 N N N -8.299 5.849 68.967 2.203 -0.909 1.678 H81 KO2 24 KO2 H82 H8A H 0 1 N N N -8.660 4.134 68.667 3.153 -1.181 0.198 H82 KO2 25 KO2 HO8 HO8 H 0 1 N Y N -6.102 4.422 69.552 4.550 -0.930 2.119 HO8 KO2 26 KO2 HO7 HO7 H 0 1 N Y N -5.474 5.976 66.832 3.429 0.712 -1.325 HO7 KO2 27 KO2 H5 H5 H 0 1 N N N -4.739 4.248 65.911 1.095 2.151 -1.654 H5 KO2 28 KO2 HO5 HO5 H 0 1 N Y N -7.337 4.103 65.090 -0.066 3.616 -0.167 HO5 KO2 29 KO2 H4 H4 H 0 1 N N N -4.506 1.828 66.420 -0.838 0.760 -2.289 H4 KO2 30 KO2 HO4 HO4 H 0 1 N Y N -4.956 2.102 63.645 -2.399 2.567 -2.378 HO4 KO2 31 KO2 H31 H3 H 0 1 N N N -5.799 0.088 65.509 -2.813 0.621 -0.822 H31 KO2 32 KO2 HO3 HO3 H 0 1 N N N -7.998 1.228 64.582 -2.464 2.677 0.343 HO3 KO2 33 KO2 H11 H11 H 0 1 N N N -7.363 0.898 71.629 1.928 -3.694 -1.172 H11 KO2 34 KO2 H11A H11A H 0 0 N N N -6.854 -0.844 72.260 1.256 -4.563 -2.686 H11A KO2 35 KO2 H10 H10 H 0 1 N N N -6.559 -1.314 69.755 -0.899 -3.615 -2.273 H10 KO2 36 KO2 H9 H9 H 0 1 N N N -6.949 1.625 69.727 0.681 -2.172 -0.032 H9 KO2 37 KO2 H9A H9A H 0 1 N N N -8.187 0.491 68.878 -0.831 -3.028 0.353 H9A KO2 38 # # 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 KO2 O1A C1 DOUB N N 1 KO2 O1B C1 SING N N 2 KO2 C1 C2 SING N N 3 KO2 O1B HO1B SING N N 4 KO2 C3 C2 SING N N 5 KO2 C2 O6 SING N N 6 KO2 C2 O2 SING N N 7 KO2 O6 C6 SING N N 8 KO2 C5 C6 SING N N 9 KO2 C6 C7 SING N N 10 KO2 C6 H6 SING N N 11 KO2 C7 O7 SING N N 12 KO2 C7 C8 SING N N 13 KO2 C7 H7 SING N N 14 KO2 C8 O8 SING N N 15 KO2 C8 H81 SING N N 16 KO2 C8 H82 SING N N 17 KO2 O8 HO8 SING N N 18 KO2 O7 HO7 SING N N 19 KO2 O5 C5 SING N N 20 KO2 C4 C5 SING N N 21 KO2 C5 H5 SING N N 22 KO2 O5 HO5 SING N N 23 KO2 O4 C4 SING N N 24 KO2 C3 C4 SING N N 25 KO2 C4 H4 SING N N 26 KO2 O4 HO4 SING N N 27 KO2 O3 C3 SING N N 28 KO2 C3 H31 SING N N 29 KO2 O3 HO3 SING N N 30 KO2 O2 C9 SING N N 31 KO2 C10 C11 DOUB N N 32 KO2 C11 H11 SING N N 33 KO2 C11 H11A SING N N 34 KO2 C9 C10 SING N N 35 KO2 C10 H10 SING N N 36 KO2 C9 H9 SING N N 37 KO2 C9 H9A SING N N 38 # # 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 KO2 SMILES ACDLabs 10.04 "O=C(O)C1(OC\C=C)OC(C(O)CO)C(O)C(O)C1O" KO2 SMILES_CANONICAL CACTVS 3.341 "OC[C@@H](O)[C@H]1O[C@](OCC=C)([C@@H](O)[C@@H](O)[C@H]1O)C(O)=O" KO2 SMILES CACTVS 3.341 "OC[CH](O)[CH]1O[C](OCC=C)([CH](O)[CH](O)[CH]1O)C(O)=O" KO2 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C=CCO[C@@]1([C@H]([C@H]([C@H]([C@H](O1)[C@@H](CO)O)O)O)O)C(=O)O" KO2 SMILES "OpenEye OEToolkits" 1.5.0 "C=CCOC1(C(C(C(C(O1)C(CO)O)O)O)O)C(=O)O" KO2 InChI InChI 1.03 "InChI=1S/C11H18O9/c1-2-3-19-11(10(17)18)9(16)7(15)6(14)8(20-11)5(13)4-12/h2,5-9,12-16H,1,3-4H2,(H,17,18)/t5-,6-,7+,8-,9+,11-/m1/s1" KO2 InChIKey InChI 1.03 MJWRJGHIYDIAQR-RUEXUQCSSA-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 KO2 "SYSTEMATIC NAME" ACDLabs 10.04 "prop-2-en-1-yl D-glycero-alpha-D-talo-oct-2-ulopyranosidonic acid" KO2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R,3S,4S,5R,6R)-6-[(1R)-1,2-dihydroxyethyl]-3,4,5-trihydroxy-2-prop-2-enoxy-oxane-2-carboxylic acid" # _pdbx_chem_comp_related.comp_id KO2 _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 KO2 C1 KDO C1 "Carbohydrate core" 2 KO2 C2 KDO C2 "Carbohydrate core" 3 KO2 C3 KDO C3 "Carbohydrate core" 4 KO2 C4 KDO C4 "Carbohydrate core" 5 KO2 C5 KDO C5 "Carbohydrate core" 6 KO2 C6 KDO C6 "Carbohydrate core" 7 KO2 C7 KDO C7 "Carbohydrate core" 8 KO2 C8 KDO C8 "Carbohydrate core" 9 KO2 O1A KDO O1A "Carbohydrate core" 10 KO2 O1B KDO O1B "Carbohydrate core" 11 KO2 O2 KDO O2 "Carbohydrate core" 12 KO2 O4 KDO O4 "Carbohydrate core" 13 KO2 O5 KDO O5 "Carbohydrate core" 14 KO2 O6 KDO O6 "Carbohydrate core" 15 KO2 O7 KDO O7 "Carbohydrate core" 16 KO2 O8 KDO O8 "Carbohydrate core" 17 KO2 H31 KDO H31 "Carbohydrate core" 18 KO2 H4 KDO H4 "Carbohydrate core" 19 KO2 H5 KDO H5 "Carbohydrate core" 20 KO2 H6 KDO H6 "Carbohydrate core" 21 KO2 H7 KDO H7 "Carbohydrate core" 22 KO2 H81 KDO H81 "Carbohydrate core" 23 KO2 H82 KDO H82 "Carbohydrate core" 24 KO2 HO1B KDO HO1B "Carbohydrate core" 25 KO2 HO4 KDO HO4 "Carbohydrate core" 26 KO2 HO5 KDO HO5 "Carbohydrate core" 27 KO2 HO7 KDO HO7 "Carbohydrate core" 28 KO2 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 KO2 "CARBOHYDRATE ISOMER" D PDB ? KO2 "CARBOHYDRATE RING" pyranose PDB ? KO2 "CARBOHYDRATE ANOMER" alpha PDB ? KO2 "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 KO2 "Create component" 2008-01-18 RCSB KO2 "Modify descriptor" 2011-06-04 RCSB KO2 "Other modification" 2020-07-03 RCSB KO2 "Modify parent residue" 2020-07-17 RCSB KO2 "Modify synonyms" 2020-07-17 RCSB KO2 "Modify linking type" 2020-07-17 RCSB KO2 "Modify atom id" 2020-07-17 RCSB KO2 "Modify component atom id" 2020-07-17 RCSB KO2 "Modify leaving atom flag" 2020-07-17 RCSB ##