data_FSW # _chem_comp.id FSW _chem_comp.name "methyl 6-deoxy-2-Se-methyl-2-seleno-alpha-L-galactopyranoside" _chem_comp.type L-saccharide _chem_comp.pdbx_type ATOMS _chem_comp.formula "C8 H16 O4 Se" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ;(2S,3S,4R,5S,6R)-6-methoxy-2-methyl-5-methylselanyl-oxane-3,4-diol; methyl 6-deoxy-2-Se-methyl-2-seleno-alpha-L-galactoside; methyl 6-deoxy-2-Se-methyl-2-seleno-L-galactoside; methyl 6-deoxy-2-Se-methyl-2-seleno-galactoside ; _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-11-02 _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 255.170 _chem_comp.one_letter_code ? _chem_comp.three_letter_code FSW _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 5H47 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # # 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 FSW "(2S,3S,4R,5S,6R)-6-methoxy-2-methyl-5-methylselanyl-oxane-3,4-diol" PDB ? 2 FSW "methyl 6-deoxy-2-Se-methyl-2-seleno-alpha-L-galactoside" PDB ? 3 FSW "methyl 6-deoxy-2-Se-methyl-2-seleno-L-galactoside" PDB ? 4 FSW "methyl 6-deoxy-2-Se-methyl-2-seleno-galactoside" 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 FSW O3 O3 O 0 1 N N N 0.830 111.297 122.140 0.118 -2.475 -0.734 O3 FSW 1 FSW C3 C3 C 0 1 N N R -0.074 110.550 121.357 0.575 -1.122 -0.688 C3 FSW 2 FSW C4 C4 C 0 1 N N S 0.644 110.108 120.085 2.062 -1.096 -0.323 C4 FSW 3 FSW O4 O4 O 0 1 N N N 1.574 111.013 119.463 2.260 -1.769 0.922 O4 FSW 4 FSW C5 C5 C 0 1 N N S -0.237 109.116 119.357 2.524 0.359 -0.198 C5 FSW 5 FSW C6 C6 C 0 1 N N N 0.442 108.456 118.177 3.994 0.393 0.225 C6 FSW 6 FSW O5 O5 O 0 1 N N N -1.440 109.788 118.950 1.729 1.027 0.783 O5 FSW 7 FSW C2 C2 C 0 1 N N S -1.288 111.366 120.902 -0.215 -0.350 0.373 C2 FSW 8 FSW SE2 SE2 SE 0 1 N N N -2.189 112.303 122.404 -2.108 -0.289 -0.136 SE2 FSW 9 FSW C8 C8 C 0 1 N N N -4.084 112.173 121.838 -2.864 0.730 1.358 C8 FSW 10 FSW C1 C1 C 0 1 N N R -2.195 110.448 119.998 0.336 1.075 0.472 C1 FSW 11 FSW O1 O1 O 0 1 N N N -2.879 109.418 120.720 0.150 1.744 -0.777 O1 FSW 12 FSW C7 C7 C 0 1 N N N -4.072 108.857 120.153 0.529 3.122 -0.761 C7 FSW 13 FSW HO3 H1 H 0 1 N Y N 0.399 111.581 122.938 0.578 -3.023 -1.384 HO3 FSW 14 FSW H3 H2 H 0 1 N N N -0.422 109.661 121.903 0.431 -0.655 -1.662 H3 FSW 15 FSW H4 H3 H 0 1 N N N 1.358 109.401 120.533 2.638 -1.595 -1.102 H4 FSW 16 FSW HO4 H4 H 0 1 N Y N 2.007 111.532 120.131 3.181 -1.791 1.216 HO4 FSW 17 FSW H5 H5 H 0 1 N N N -0.504 108.324 120.071 2.411 0.859 -1.160 H5 FSW 18 FSW H61 H6 H 0 1 N N N 1.358 107.950 118.516 4.600 -0.118 -0.524 H61 FSW 19 FSW H62 H7 H 0 1 N N N -0.239 107.718 117.728 4.322 1.428 0.313 H62 FSW 20 FSW H63 H8 H 0 1 N N N 0.701 109.220 117.429 4.107 -0.108 1.187 H63 FSW 21 FSW H2 H9 H 0 1 N N N -0.921 112.187 120.268 -0.113 -0.847 1.337 H2 FSW 22 FSW H10 H10 H 0 1 N N N -4.725 112.660 122.588 -2.681 0.198 2.291 H10 FSW 23 FSW H11 H11 H 0 1 N N N -4.211 112.673 120.866 -2.393 1.713 1.402 H11 FSW 24 FSW H12 H12 H 0 1 N N N -4.367 111.114 121.745 -3.937 0.848 1.211 H12 FSW 25 FSW H1 H13 H 0 1 N N N -2.943 111.103 119.527 -0.194 1.616 1.256 H1 FSW 26 FSW H14 H14 H 0 1 N N N -4.471 108.085 120.827 -0.068 3.654 -0.020 H14 FSW 27 FSW H15 H15 H 0 1 N N N -4.822 109.650 120.019 1.585 3.205 -0.506 H15 FSW 28 FSW H16 H16 H 0 1 N N N -3.837 108.406 119.178 0.357 3.557 -1.745 H16 FSW 29 # # 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 FSW C6 C5 SING N N 1 FSW O5 C5 SING N N 2 FSW O5 C1 SING N N 3 FSW C5 C4 SING N N 4 FSW O4 C4 SING N N 5 FSW C1 O1 SING N N 6 FSW C1 C2 SING N N 7 FSW C4 C3 SING N N 8 FSW C7 O1 SING N N 9 FSW C2 C3 SING N N 10 FSW C2 SE2 SING N N 11 FSW C3 O3 SING N N 12 FSW C8 SE2 SING N N 13 FSW O3 HO3 SING N N 14 FSW C3 H3 SING N N 15 FSW C4 H4 SING N N 16 FSW O4 HO4 SING N N 17 FSW C5 H5 SING N N 18 FSW C6 H61 SING N N 19 FSW C6 H62 SING N N 20 FSW C6 H63 SING N N 21 FSW C2 H2 SING N N 22 FSW C8 H10 SING N N 23 FSW C8 H11 SING N N 24 FSW C8 H12 SING N N 25 FSW C1 H1 SING N N 26 FSW C7 H14 SING N N 27 FSW C7 H15 SING N N 28 FSW C7 H16 SING N N 29 # # 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 FSW InChI InChI 1.03 "InChI=1S/C8H16O4Se/c1-4-5(9)6(10)7(13-3)8(11-2)12-4/h4-10H,1-3H3/t4-,5+,6+,7-,8+/m0/s1" FSW InChIKey InChI 1.03 GFGVRXDXSFUDNW-FMGWEMOISA-N FSW SMILES_CANONICAL CACTVS 3.385 "CO[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1[Se]C" FSW SMILES CACTVS 3.385 "CO[CH]1O[CH](C)[CH](O)[CH](O)[CH]1[Se]C" FSW SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)OC)[Se]C)O)O" FSW SMILES "OpenEye OEToolkits" 2.0.6 "CC1C(C(C(C(O1)OC)[Se]C)O)O" # _pdbx_chem_comp_identifier.comp_id FSW _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "(2~{S},3~{S},4~{R},5~{S},6~{R})-6-methoxy-2-methyl-5-methylselanyl-oxane-3,4-diol" # # 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 FSW "CARBOHYDRATE ISOMER" L PDB ? FSW "CARBOHYDRATE RING" pyranose PDB ? FSW "CARBOHYDRATE ANOMER" alpha PDB ? FSW "CARBOHYDRATE PRIMARY CARBONYL GROUP" aldose 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 FSW "Create component" 2016-11-02 PDBJ FSW "Initial release" 2017-01-25 RCSB FSW "Other modification" 2020-06-11 RCSB FSW "Other modification" 2020-07-03 RCSB FSW "Modify name" 2020-07-17 RCSB FSW "Modify synonyms" 2020-07-17 RCSB FSW "Modify internal type" 2020-07-17 RCSB FSW "Modify linking type" 2020-07-17 RCSB FSW "Modify atom id" 2020-07-17 RCSB FSW "Modify component atom id" 2020-07-17 RCSB FSW "Modify leaving atom flag" 2020-07-17 RCSB ##