data_KDR # _chem_comp.id KDR _chem_comp.name "prop-2-en-1-yl 3-deoxy-alpha-D-manno-octos-2-ulopyranoside" _chem_comp.type D-saccharide _chem_comp.pdbx_type ATOMS _chem_comp.formula "C11 H18 O7" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ;prop-2-en-1-yl 3-deoxy-alpha-D-manno-octos-2-uloside; prop-2-en-1-yl 3-deoxy-D-manno-octos-2-uloside; prop-2-en-1-yl 3-deoxy-manno-octos-2-uloside ; _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-01-14 _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 262.256 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KDR _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 2R1Y _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 KDR "prop-2-en-1-yl 3-deoxy-alpha-D-manno-octos-2-uloside" PDB ? 2 KDR "prop-2-en-1-yl 3-deoxy-D-manno-octos-2-uloside" PDB ? 3 KDR "prop-2-en-1-yl 3-deoxy-manno-octos-2-uloside" 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 KDR C11 C11 C 0 1 N N N 34.538 -4.102 3.575 2.536 3.033 -1.870 C11 KDR 1 KDR C10 C10 C 0 1 N N N 34.471 -2.880 4.265 2.866 1.855 -1.402 C10 KDR 2 KDR C9 C9 C 0 1 N N N 33.556 -2.668 5.317 2.150 1.296 -0.199 C9 KDR 3 KDR O2 O2 O 0 1 N N N 32.139 -3.057 5.219 1.819 -0.074 -0.437 O2 KDR 4 KDR C2 C2 C 0 1 N N R 31.066 -2.046 5.359 1.134 -0.703 0.648 C2 KDR 5 KDR C1 C1 C 0 1 N N N 30.186 -2.499 6.528 2.000 -0.663 1.880 C1 KDR 6 KDR O1A O1A O 0 1 N N N 28.956 -2.514 6.438 3.092 -0.148 1.835 O1A KDR 7 KDR C3 C3 C 0 1 N N N 30.177 -1.970 4.090 0.831 -2.159 0.284 C3 KDR 8 KDR O6 O6 O 0 1 N N N 31.528 -0.692 5.732 -0.091 -0.012 0.903 O6 KDR 9 KDR C6 C6 C 0 1 N N R 32.129 0.124 4.686 -0.979 0.032 -0.215 C6 KDR 10 KDR C7 C7 C 0 1 N N R 32.678 1.447 5.273 -2.237 0.816 0.163 C7 KDR 11 KDR O7 O7 O 0 1 N N N 33.319 2.231 4.249 -3.126 0.860 -0.955 O7 KDR 12 KDR C8 C8 C 0 1 N N N 33.679 1.186 6.407 -1.849 2.241 0.562 C8 KDR 13 KDR O8 O8 O 0 1 N N N 32.980 0.615 7.522 -3.007 2.938 1.027 O8 KDR 14 KDR C5 C5 C 0 1 N N R 31.111 0.261 3.540 -1.368 -1.394 -0.614 C5 KDR 15 KDR O5 O5 O 0 1 N N N 29.871 0.839 3.965 -2.064 -2.019 0.467 O5 KDR 16 KDR C4 C4 C 0 1 N N R 30.833 -1.128 2.982 -0.098 -2.191 -0.933 C4 KDR 17 KDR O4 O4 O 0 1 N N N 29.998 -1.047 1.751 -0.445 -3.544 -1.235 O4 KDR 18 KDR H11 H11 H 0 1 N N N 33.805 -4.779 3.988 3.049 3.435 -2.732 H11 KDR 19 KDR H11A H11A H 0 0 N N N 35.213 -4.328 2.763 1.748 3.601 -1.398 H11A KDR 20 KDR H10 H10 H 0 1 N N N 35.139 -2.080 3.982 3.651 1.286 -1.877 H10 KDR 21 KDR H9 H9 H 0 1 N N N 33.956 -3.235 6.170 2.798 1.367 0.674 H9 KDR 22 KDR H9A H9A H 0 1 N N N 33.497 -1.570 5.360 1.237 1.865 -0.022 H9A KDR 23 KDR H1 H1 H 0 1 N N N 30.652 -2.812 7.450 1.644 -1.094 2.805 H1 KDR 24 KDR H31 H3 H 0 1 N N N 30.017 -2.990 3.710 1.760 -2.676 0.047 H31 KDR 25 KDR H32 H3A H 0 1 N N N 29.225 -1.492 4.366 0.344 -2.651 1.127 H32 KDR 26 KDR H6 H6 H 0 1 N N N 33.020 -0.351 4.249 -0.484 0.522 -1.054 H6 KDR 27 KDR H7 H7 H 0 1 N N N 31.820 2.002 5.679 -2.732 0.326 1.002 H7 KDR 28 KDR HO7 HO7 H 0 1 N Y N 33.460 3.115 4.568 -2.751 1.284 -1.739 HO7 KDR 29 KDR H81 H8 H 0 1 N N N 34.456 0.489 6.061 -1.103 2.206 1.357 H81 KDR 30 KDR H82 H8A H 0 1 N N N 34.154 2.131 6.710 -1.434 2.761 -0.302 H82 KDR 31 KDR HO8 HO8 H 0 1 N Y N 33.584 0.489 8.244 -2.835 3.850 1.298 HO8 KDR 32 KDR H5 H5 H 0 1 N N N 31.545 0.931 2.783 -2.011 -1.365 -1.493 H5 KDR 33 KDR HO5 HO5 H 0 1 N Y N 29.887 0.967 4.906 -2.341 -2.927 0.284 HO5 KDR 34 KDR H4 H4 H 0 1 N N N 31.771 -1.617 2.679 0.407 -1.743 -1.789 H4 KDR 35 KDR HO4 HO4 H 0 1 N Y N 29.079 -1.030 1.992 0.313 -4.108 -1.440 HO4 KDR 36 # # 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 KDR C11 C10 DOUB N N 1 KDR C10 C9 SING N N 2 KDR C9 O2 SING N N 3 KDR O2 C2 SING N N 4 KDR C2 C1 SING N N 5 KDR C2 C3 SING N N 6 KDR C2 O6 SING N N 7 KDR C1 O1A DOUB N N 8 KDR C3 C4 SING N N 9 KDR O6 C6 SING N N 10 KDR C6 C7 SING N N 11 KDR C6 C5 SING N N 12 KDR C7 O7 SING N N 13 KDR C7 C8 SING N N 14 KDR C8 O8 SING N N 15 KDR C5 O5 SING N N 16 KDR C5 C4 SING N N 17 KDR C4 O4 SING N N 18 KDR C11 H11 SING N N 19 KDR C11 H11A SING N N 20 KDR C10 H10 SING N N 21 KDR C9 H9 SING N N 22 KDR C9 H9A SING N N 23 KDR C1 H1 SING N N 24 KDR C3 H31 SING N N 25 KDR C3 H32 SING N N 26 KDR C6 H6 SING N N 27 KDR C7 H7 SING N N 28 KDR O7 HO7 SING N N 29 KDR C8 H81 SING N N 30 KDR C8 H82 SING N N 31 KDR O8 HO8 SING N N 32 KDR C5 H5 SING N N 33 KDR O5 HO5 SING N N 34 KDR C4 H4 SING N N 35 KDR O4 HO4 SING N N 36 # # 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 KDR SMILES ACDLabs 10.04 "O=CC1(OC\C=C)OC(C(O)CO)C(O)C(O)C1" KDR SMILES_CANONICAL CACTVS 3.341 "OC[C@@H](O)[C@H]1O[C@@](C[C@@H](O)[C@H]1O)(OCC=C)C=O" KDR SMILES CACTVS 3.341 "OC[CH](O)[CH]1O[C](C[CH](O)[CH]1O)(OCC=C)C=O" KDR 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" KDR SMILES "OpenEye OEToolkits" 1.5.0 "C=CCOC1(CC(C(C(O1)C(CO)O)O)O)C=O" KDR InChI InChI 1.03 "InChI=1S/C11H18O7/c1-2-3-17-11(6-13)4-7(14)9(16)10(18-11)8(15)5-12/h2,6-10,12,14-16H,1,3-5H2/t7-,8-,9-,10-,11-/m1/s1" KDR InChIKey InChI 1.03 FRBOGERKQAMFNA-ISUQUUIWSA-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 KDR "SYSTEMATIC NAME" ACDLabs 10.04 "prop-2-en-1-yl 3-deoxy-alpha-D-manno-octos-2-ulopyranoside" KDR "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-carbaldehyde" # # 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 KDR "CARBOHYDRATE ISOMER" D PDB ? KDR "CARBOHYDRATE RING" pyranose PDB ? KDR "CARBOHYDRATE ANOMER" alpha PDB ? KDR "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 KDR "Create component" 2008-01-14 RCSB KDR "Modify descriptor" 2011-06-04 RCSB KDR "Other modification" 2020-07-03 RCSB KDR "Modify synonyms" 2020-07-17 RCSB KDR "Modify internal type" 2020-07-17 RCSB KDR "Modify linking type" 2020-07-17 RCSB KDR "Modify atom id" 2020-07-17 RCSB KDR "Modify component atom id" 2020-07-17 RCSB KDR "Modify leaving atom flag" 2020-07-17 RCSB ##