data_SNG # _chem_comp.id SNG _chem_comp.name "methyl 2-acetamido-2-deoxy-1-seleno-beta-D-glucopyranoside" _chem_comp.type D-saccharide _chem_comp.pdbx_type ATOMS _chem_comp.formula "C9 H17 N O5 Se" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ;METHYL 2-ACETAMIDO-1,2-DIDEOXY-1-SELENO-BETA-D-GLUCOPYRANOSIDE; methyl 2-acetamido-2-deoxy-1-seleno-beta-D-glucoside; methyl 2-acetamido-2-deoxy-1-seleno-D-glucoside; methyl 2-acetamido-2-deoxy-1-seleno-glucoside ; _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2002-12-20 _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 298.195 _chem_comp.one_letter_code ? _chem_comp.three_letter_code SNG _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 Y _chem_comp.pdbx_model_coordinates_db_code 1O9V _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # # 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 SNG "METHYL 2-ACETAMIDO-1,2-DIDEOXY-1-SELENO-BETA-D-GLUCOPYRANOSIDE" PDB ? 2 SNG "methyl 2-acetamido-2-deoxy-1-seleno-beta-D-glucoside" PDB ? 3 SNG "methyl 2-acetamido-2-deoxy-1-seleno-D-glucoside" PDB ? 4 SNG "methyl 2-acetamido-2-deoxy-1-seleno-glucoside" 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 SNG C1 C1 C 0 1 N N S 37.456 46.945 13.792 ? ? ? C1 SNG 1 SNG C2 C2 C 0 1 N N R 36.108 46.422 14.307 ? ? ? C2 SNG 2 SNG C3 C3 C 0 1 N N R 36.116 44.876 14.320 ? ? ? C3 SNG 3 SNG C4 C4 C 0 1 N N S 36.524 44.301 12.956 ? ? ? C4 SNG 4 SNG C5 C5 C 0 1 N N R 37.862 44.927 12.525 ? ? ? C5 SNG 5 SNG C6 C6 C 0 1 N N N 38.295 44.428 11.125 ? ? ? C6 SNG 6 SNG C7 C7 C 0 1 N N N 34.880 47.684 16.055 ? ? ? C7 SNG 7 SNG C8 C8 C 0 1 N N N 33.976 48.128 14.938 ? ? ? C8 SNG 8 SNG CM CM C 0 1 N N N 36.060 49.049 12.562 ? ? ? CM SNG 9 SNG N2 N2 N 0 1 N N N 35.874 46.891 15.693 ? ? ? N2 SNG 10 SNG O3 O3 O 0 1 N N N 34.795 44.396 14.677 ? ? ? O3 SNG 11 SNG O4 O4 O 0 1 N N N 36.678 42.891 13.086 ? ? ? O4 SNG 12 SNG O5 O5 O 0 1 N N N 37.676 46.350 12.470 ? ? ? O5 SNG 13 SNG O6 O6 O 0 1 N N N 37.340 44.833 10.180 ? ? ? O6 SNG 14 SNG O7 O7 O 0 1 N N N 34.629 47.991 17.260 ? ? ? O7 SNG 15 SNG SE SE SE 0 1 N N N 37.467 48.801 13.667 ? ? ? SE SNG 16 SNG H1 H1 H 0 1 N N N 38.256 46.667 14.494 ? ? ? H1 SNG 17 SNG H2 H2 H 0 1 N N N 35.315 46.796 13.642 ? ? ? H2 SNG 18 SNG H3 H3 H 0 1 N N N 36.857 44.541 15.061 ? ? ? H3 SNG 19 SNG H4 H4 H 0 1 N N N 35.756 44.526 12.201 ? ? ? H4 SNG 20 SNG H5 H5 H 0 1 N N N 38.644 44.643 13.245 ? ? ? H5 SNG 21 SNG H61 H6C1 H 0 1 N N N 39.274 44.857 10.867 ? ? ? H61 SNG 22 SNG H62 H6C2 H 0 1 N N N 38.372 43.331 11.129 ? ? ? H62 SNG 23 SNG H81 H8C1 H 0 1 N N N 33.563 47.246 14.427 ? ? ? H81 SNG 24 SNG H82 H8C2 H 0 1 N N N 33.154 48.732 15.350 ? ? ? H82 SNG 25 SNG H83 H8C3 H 0 1 N N N 34.550 48.731 14.220 ? ? ? H83 SNG 26 SNG HMC1 HMC1 H 0 0 N N N 35.662 48.072 12.249 ? ? ? HMC1 SNG 27 SNG HMC2 HMC2 H 0 0 N N N 35.276 49.613 13.088 ? ? ? HMC2 SNG 28 SNG HMC3 HMC3 H 0 0 N N N 36.386 49.613 11.675 ? ? ? HMC3 SNG 29 SNG HN2 HA H 0 1 N N N 36.507 46.589 16.398 ? ? ? HN2 SNG 30 SNG HO3 HB H 0 1 N Y N 34.792 43.406 14.678 ? ? ? HO3 SNG 31 SNG HO4 HC H 0 1 N Y N 35.786 42.463 13.125 ? ? ? HO4 SNG 32 SNG HO6 H6 H 0 1 N Y N 36.924 44.035 9.768 ? ? ? HO6 SNG 33 # # 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 SNG C1 C2 SING N N 1 SNG C1 O5 SING N N 2 SNG C1 SE SING N N 3 SNG C1 H1 SING N N 4 SNG C2 C3 SING N N 5 SNG C2 N2 SING N N 6 SNG C2 H2 SING N N 7 SNG C3 C4 SING N N 8 SNG C3 O3 SING N N 9 SNG C3 H3 SING N N 10 SNG C4 C5 SING N N 11 SNG C4 O4 SING N N 12 SNG C4 H4 SING N N 13 SNG C5 C6 SING N N 14 SNG C5 O5 SING N N 15 SNG C5 H5 SING N N 16 SNG C6 O6 SING N N 17 SNG C6 H61 SING N N 18 SNG C6 H62 SING N N 19 SNG C7 C8 SING N N 20 SNG C7 N2 SING N N 21 SNG C7 O7 DOUB N N 22 SNG C8 H81 SING N N 23 SNG C8 H82 SING N N 24 SNG C8 H83 SING N N 25 SNG CM SE SING N N 26 SNG CM HMC1 SING N N 27 SNG CM HMC2 SING N N 28 SNG CM HMC3 SING N N 29 SNG N2 HN2 SING N N 30 SNG O3 HO3 SING N N 31 SNG O4 HO4 SING N N 32 SNG O6 HO6 SING N N 33 # # 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 SNG SMILES ACDLabs 10.04 "O=C(NC1C(O)C(O)C(OC1[Se]C)CO)C" SNG SMILES_CANONICAL CACTVS 3.341 "C[Se][C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O" SNG SMILES CACTVS 3.341 "C[Se][CH]1O[CH](CO)[CH](O)[CH](O)[CH]1NC(C)=O" SNG SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1[Se]C)CO)O)O" SNG SMILES "OpenEye OEToolkits" 1.5.0 "CC(=O)NC1C(C(C(OC1[Se]C)CO)O)O" SNG InChI InChI 1.03 "InChI=1S/C9H17NO5Se/c1-4(12)10-6-8(14)7(13)5(3-11)15-9(6)16-2/h5-9,11,13-14H,3H2,1-2H3,(H,10,12)/t5-,6-,7-,8-,9+/m1/s1" SNG InChIKey InChI 1.03 AZZZNYGPGINRNT-OKNNCHMLSA-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 SNG "SYSTEMATIC NAME" ACDLabs 10.04 "methyl 2-(acetylamino)-2-deoxy-1-seleno-beta-D-glucopyranoside" SNG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methylselanyl-oxan-3-yl]ethanamide" # # 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 SNG "CARBOHYDRATE ISOMER" D PDB ? SNG "CARBOHYDRATE RING" pyranose PDB ? SNG "CARBOHYDRATE ANOMER" beta PDB ? SNG "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 SNG "Create component" 2002-12-20 EBI SNG "Modify descriptor" 2011-06-04 RCSB SNG "Other modification" 2020-07-03 RCSB SNG "Modify name" 2020-07-17 RCSB SNG "Modify synonyms" 2020-07-17 RCSB SNG "Modify internal type" 2020-07-17 RCSB SNG "Modify linking type" 2020-07-17 RCSB SNG "Modify atom id" 2020-07-17 RCSB SNG "Modify component atom id" 2020-07-17 RCSB SNG "Modify leaving atom flag" 2020-07-17 RCSB ##