data_46M # _chem_comp.id 46M _chem_comp.name "(4AR,6R,7S,8R,8AS)-HEXAHYDRO-6,7,8-TRIHYDROXY-2-METHYLPYRANO[3,2-D][1,3]DIOXINE-2-CARBOXYLIC ACID" _chem_comp.type D-SACCHARIDE _chem_comp.pdbx_type ATOMS _chem_comp.formula "C9 H14 O8" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "[4,6-O-(1-CARBOXYETHYLIDENE)-BETA-D-MANNOSE]" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2005-04-11 _chem_comp.pdbx_modified_date 2021-03-13 _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 250.203 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 46M _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 1X1I _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 46M O3 O3 O 0 1 N N N -0.899 -54.978 48.901 -1.072 -2.609 0.489 O3 46M 1 46M C3 C3 C 0 1 N N R -1.346 -55.534 47.661 -1.257 -1.233 0.827 C3 46M 2 46M C4 C4 C 0 1 N N S -0.345 -56.585 47.174 -0.063 -0.413 0.329 C4 46M 3 46M O4 O4 O 0 1 N N N 0.931 -55.990 46.890 1.120 -0.784 1.035 O4 46M 4 46M C7 C7 C 0 1 N N S 1.903 -56.938 46.428 2.182 0.012 0.510 C7 46M 5 46M C9 C9 C 0 1 N N N 2.315 -57.887 47.559 2.185 -0.094 -0.993 C9 46M 6 46M O7 O7 O 0 1 N N N 2.364 -57.406 48.711 1.807 -1.238 -1.586 O7 46M 7 46M O8 O8 O 0 1 N N N 2.577 -59.069 47.246 2.527 0.850 -1.665 O8 46M 8 46M C8 C8 C 0 1 N N N 3.142 -56.167 45.970 3.515 -0.504 1.055 C8 46M 9 46M O6 O6 O 0 1 N N N 1.404 -57.666 45.297 2.019 1.378 0.884 O6 46M 10 46M C6 C6 C 0 1 N N N 0.130 -58.296 45.514 0.882 1.884 0.179 C6 46M 11 46M C5 C5 C 0 1 N N R -0.893 -57.248 45.919 -0.350 1.072 0.582 C5 46M 12 46M O5 O5 O 0 1 N N N -2.169 -57.850 46.193 -1.484 1.470 -0.183 O5 46M 13 46M C1 C1 C 0 1 N N R -3.154 -56.863 46.543 -2.622 0.811 0.373 C1 46M 14 46M O1 O1 O 0 1 N Y N -4.411 -57.517 46.734 -3.808 1.305 -0.253 O1 46M 15 46M C2 C2 C 0 1 N N S -2.739 -56.147 47.831 -2.523 -0.698 0.144 C2 46M 16 46M O2 O2 O 0 1 N N N -2.699 -57.095 48.901 -2.457 -0.965 -1.258 O2 46M 17 46M HO3 HO3 H 0 1 N N N -1.520 -54.325 49.203 -1.855 -3.082 0.803 HO3 46M 18 46M H3 H3 H 0 1 N N N -1.411 -54.725 46.896 -1.352 -1.129 1.908 H3 46M 19 46M H4 H4 H 0 1 N N N -0.201 -57.344 47.978 0.077 -0.584 -0.738 H4 46M 20 46M HO7 HO7 H 0 1 N N N 2.619 -57.994 49.412 1.809 -1.306 -2.550 HO7 46M 21 46M H81 1H8 H 0 1 N N N 3.897 -56.904 45.610 3.521 -0.419 2.141 H81 46M 22 46M H82 2H8 H 0 1 N N N 2.906 -55.387 45.208 3.644 -1.548 0.771 H82 46M 23 46M H83 3H8 H 0 1 N N N 3.543 -55.489 46.759 4.331 0.089 0.640 H83 46M 24 46M H61 1H6 H 0 1 N N N -0.202 -58.889 44.630 0.729 2.932 0.436 H61 46M 25 46M H62 2H6 H 0 1 N N N 0.193 -59.129 46.251 1.046 1.790 -0.895 H62 46M 26 46M H5 H5 H 0 1 N N N -1.052 -56.510 45.098 -0.556 1.226 1.642 H5 46M 27 46M H1 H1 H 0 1 N N N -3.240 -56.108 45.726 -2.668 1.011 1.443 H1 46M 28 46M HO1 HO1 H 0 1 N N N -5.061 -56.864 46.965 -3.841 2.255 -0.078 HO1 46M 29 46M H2 H2 H 0 1 N N N -3.475 -55.340 48.056 -3.399 -1.189 0.567 H2 46M 30 46M HO2 HO2 H 0 1 N N N -3.563 -57.475 49.006 -3.269 -0.611 -1.648 HO2 46M 31 # # 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 46M O3 C3 SING N N 1 46M O3 HO3 SING N N 2 46M C3 C4 SING N N 3 46M C3 C2 SING N N 4 46M C3 H3 SING N N 5 46M C4 O4 SING N N 6 46M C4 C5 SING N N 7 46M C4 H4 SING N N 8 46M O4 C7 SING N N 9 46M C7 C9 SING N N 10 46M C7 C8 SING N N 11 46M C7 O6 SING N N 12 46M C9 O7 SING N N 13 46M C9 O8 DOUB N N 14 46M O7 HO7 SING N N 15 46M C8 H81 SING N N 16 46M C8 H82 SING N N 17 46M C8 H83 SING N N 18 46M O6 C6 SING N N 19 46M C6 C5 SING N N 20 46M C6 H61 SING N N 21 46M C6 H62 SING N N 22 46M C5 O5 SING N N 23 46M C5 H5 SING N N 24 46M O5 C1 SING N N 25 46M C1 O1 SING N N 26 46M C1 C2 SING N N 27 46M C1 H1 SING N N 28 46M O1 HO1 SING N N 29 46M C2 O2 SING N N 30 46M C2 H2 SING N N 31 46M O2 HO2 SING N N 32 # # 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 46M SMILES ACDLabs 10.04 "O=C(O)C1(OCC2OC(O)C(O)C(O)C2O1)C" 46M SMILES_CANONICAL CACTVS 3.341 "C[C@@]1(OC[C@H]2O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]2O1)C(O)=O" 46M SMILES CACTVS 3.341 "C[C]1(OC[CH]2O[CH](O)[CH](O)[CH](O)[CH]2O1)C(O)=O" 46M SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[C@@]1(OC[C@@H]2[C@@H](O1)[C@@H]([C@@H]([C@@H](O2)O)O)O)C(=O)O" 46M SMILES "OpenEye OEToolkits" 1.5.0 "CC1(OCC2C(O1)C(C(C(O2)O)O)O)C(=O)O" 46M InChI InChI 1.03 "InChI=1S/C9H14O8/c1-9(8(13)14)15-2-3-6(17-9)4(10)5(11)7(12)16-3/h3-7,10-12H,2H2,1H3,(H,13,14)/t3-,4-,5+,6-,7-,9+/m1/s1" 46M InChIKey InChI 1.03 QVVFNJUJKXWFAU-BDIBXJNUSA-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 46M "SYSTEMATIC NAME" ACDLabs 10.04 "4,6-O-[(1S)-1-carboxyethylidene]-beta-D-mannopyranose" 46M "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S,4aR,6R,7S,8R,8aS)-6,7,8-trihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2-carboxylic 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 46M "Create component" 2005-04-11 RCSB 46M "Modify descriptor" 2011-06-04 RCSB 46M "Modify synonyms" 2021-03-13 RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 46M _pdbx_chem_comp_synonyms.name "[4,6-O-(1-CARBOXYETHYLIDENE)-BETA-D-MANNOSE]" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? ##