data_SN5 # _chem_comp.id SN5 _chem_comp.name "2-deoxy-2-(ethanethioylamino)-beta-D-glucopyranose" _chem_comp.type "D-saccharide, beta linking" _chem_comp.pdbx_type ATOMS _chem_comp.formula "C8 H15 N O5 S" _chem_comp.mon_nstd_parent_comp_id GCS _chem_comp.pdbx_synonyms ;N-ethanethioyl-beta-D-glucosamine; 2-deoxy-2-(ethanethioylamino)-beta-D-glucose; 2-deoxy-2-(ethanethioylamino)-D-glucose; 2-deoxy-2-(ethanethioylamino)-glucose ; _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-06-04 _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 237.273 _chem_comp.one_letter_code ? _chem_comp.three_letter_code SN5 _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 2WK2 _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 SN5 N-ethanethioyl-beta-D-glucosamine PDB ? 2 SN5 "2-deoxy-2-(ethanethioylamino)-beta-D-glucose" PDB ? 3 SN5 "2-deoxy-2-(ethanethioylamino)-D-glucose" PDB ? 4 SN5 "2-deoxy-2-(ethanethioylamino)-glucose" 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 SN5 C1 C1 C 0 1 N N R 17.335 74.537 1.206 -0.010 -0.955 -0.604 C1 SN5 1 SN5 S7 S7 S 0 1 N N N 17.684 74.450 5.152 -2.951 -0.885 1.046 S7 SN5 2 SN5 C2 C2 C 0 1 N N R 18.423 74.563 2.254 -0.567 0.342 -0.011 C2 SN5 3 SN5 C3 C3 C 0 1 N N R 19.770 74.675 1.577 0.433 1.477 -0.255 C3 SN5 4 SN5 C4 C4 C 0 1 N N S 19.941 73.695 0.406 1.784 1.092 0.355 C4 SN5 5 SN5 C5 C5 C 0 1 N N R 18.655 73.554 -0.414 2.250 -0.234 -0.252 C5 SN5 6 SN5 C6 C6 C 0 1 N N N 18.685 72.390 -1.378 3.570 -0.656 0.396 C6 SN5 7 SN5 C7 C7 C 0 1 N N N 17.802 75.734 4.301 -2.986 0.118 -0.199 C7 SN5 8 SN5 C8 C8 C 0 1 N N N 17.505 77.018 4.987 -4.298 0.452 -0.861 C8 SN5 9 SN5 N2 N2 N 0 1 N N N 18.149 75.764 3.011 -1.842 0.666 -0.655 N2 SN5 10 SN5 O3 O3 O 0 1 N N N 20.725 74.349 2.550 -0.045 2.675 0.359 O3 SN5 11 SN5 O4 O4 O 0 1 N N N 20.995 74.086 -0.466 2.744 2.111 0.071 O4 SN5 12 SN5 O5 O5 O 0 1 N N N 17.526 73.391 0.401 1.262 -1.238 -0.016 O5 SN5 13 SN5 O6 O6 O 0 1 N N N 18.379 72.908 -2.661 4.065 -1.830 -0.250 O6 SN5 14 SN5 O1 O1 O 0 1 N Y N 16.103 74.345 1.852 -0.911 -2.030 -0.332 O1 SN5 15 SN5 H81C H81C H 0 0 N N N 17.432 76.847 6.071 -4.737 1.325 -0.378 H81C SN5 16 SN5 H82C H82C H 0 0 N N N 18.312 77.737 4.783 -4.128 0.668 -1.916 H82C SN5 17 SN5 H83C H83C H 0 0 N N N 16.552 77.421 4.614 -4.978 -0.395 -0.768 H83C SN5 18 SN5 HN21 H2 H 0 0 N N N 18.222 76.650 2.552 -1.864 1.275 -1.410 HN21 SN5 19 SN5 H2 HA H 0 1 N N N 18.442 73.660 2.882 -0.721 0.215 1.061 H2 SN5 20 SN5 H1 H1 H 0 1 N N N 17.357 75.468 0.621 0.105 -0.842 -1.682 H1 SN5 21 SN5 H3 H3 H 0 1 N N N 19.876 75.691 1.168 0.548 1.637 -1.327 H3 SN5 22 SN5 HO1 HB H 0 1 N Y N 16.241 74.302 2.791 -0.621 -2.884 -0.679 HO1 SN5 23 SN5 HO3 HC H 0 1 N Y N 21.580 74.275 2.143 0.540 3.436 0.244 HO3 SN5 24 SN5 H4 H4 H 0 1 N N N 20.189 72.725 0.862 1.678 0.982 1.435 H4 SN5 25 SN5 HO4 HD H 0 1 N Y N 20.659 74.173 -1.350 3.625 1.933 0.429 HO4 SN5 26 SN5 H5 H5 H 0 1 N N N 18.591 74.494 -0.981 2.395 -0.111 -1.325 H5 SN5 27 SN5 H61 H61C H 0 1 N N N 19.681 71.923 -1.382 4.299 0.149 0.295 H61 SN5 28 SN5 H62 H62C H 0 1 N N N 17.958 71.618 -1.083 3.406 -0.865 1.453 H62 SN5 29 SN5 HO6 H6 H 0 1 N Y N 18.311 73.854 -2.613 4.901 -2.155 0.110 HO6 SN5 30 # # 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 SN5 S7 C7 DOUB N N 1 SN5 C7 C8 SING N N 2 SN5 C7 N2 SING N N 3 SN5 N2 C2 SING N N 4 SN5 C2 C1 SING N N 5 SN5 C2 C3 SING N N 6 SN5 C1 O1 SING N N 7 SN5 C1 O5 SING N N 8 SN5 C3 O3 SING N N 9 SN5 C3 C4 SING N N 10 SN5 C4 O4 SING N N 11 SN5 C4 C5 SING N N 12 SN5 C5 O5 SING N N 13 SN5 C5 C6 SING N N 14 SN5 C6 O6 SING N N 15 SN5 C8 H81C SING N N 16 SN5 C8 H82C SING N N 17 SN5 C8 H83C SING N N 18 SN5 N2 HN21 SING N N 19 SN5 C2 H2 SING N N 20 SN5 C1 H1 SING N N 21 SN5 C3 H3 SING N N 22 SN5 O1 HO1 SING N N 23 SN5 O3 HO3 SING N N 24 SN5 C4 H4 SING N N 25 SN5 O4 HO4 SING N N 26 SN5 C5 H5 SING N N 27 SN5 C6 H61 SING N N 28 SN5 C6 H62 SING N N 29 SN5 O6 HO6 SING N N 30 # # 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 SN5 SMILES ACDLabs 10.04 "S=C(NC1C(O)C(O)C(OC1O)CO)C" SN5 SMILES_CANONICAL CACTVS 3.352 "CC(=S)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O" SN5 SMILES CACTVS 3.352 "CC(=S)N[CH]1[CH](O)O[CH](CO)[CH](O)[CH]1O" SN5 SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 "CC(=S)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O)O" SN5 SMILES "OpenEye OEToolkits" 1.6.1 "CC(=S)NC1C(C(C(OC1O)CO)O)O" SN5 InChI InChI 1.03 "InChI=1S/C8H15NO5S/c1-3(15)9-5-7(12)6(11)4(2-10)14-8(5)13/h4-8,10-13H,2H2,1H3,(H,9,15)/t4-,5-,6-,7-,8-/m1/s1" SN5 InChIKey InChI 1.03 BIHKKHHUWVSGSD-FMDGEEDCSA-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 SN5 "SYSTEMATIC NAME" ACDLabs 10.04 "2-deoxy-2-(ethanethioylamino)-beta-D-glucopyranose" SN5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "N-[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]ethanethioamide" # _pdbx_chem_comp_related.comp_id SN5 _pdbx_chem_comp_related.related_comp_id GCS _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 SN5 C1 GCS C1 "Carbohydrate core" 2 SN5 C2 GCS C2 "Carbohydrate core" 3 SN5 C3 GCS C3 "Carbohydrate core" 4 SN5 C4 GCS C4 "Carbohydrate core" 5 SN5 C5 GCS C5 "Carbohydrate core" 6 SN5 C6 GCS C6 "Carbohydrate core" 7 SN5 N2 GCS N2 "Carbohydrate core" 8 SN5 O1 GCS O1 "Carbohydrate core" 9 SN5 O3 GCS O3 "Carbohydrate core" 10 SN5 O4 GCS O4 "Carbohydrate core" 11 SN5 O5 GCS O5 "Carbohydrate core" 12 SN5 O6 GCS O6 "Carbohydrate core" 13 SN5 H1 GCS H1 "Carbohydrate core" 14 SN5 HN21 GCS HN21 "Carbohydrate core" 15 SN5 H3 GCS H3 "Carbohydrate core" 16 SN5 H4 GCS H4 "Carbohydrate core" 17 SN5 H5 GCS H5 "Carbohydrate core" 18 SN5 HO6 GCS HO6 "Carbohydrate core" 19 SN5 H61 GCS H61 "Carbohydrate core" 20 SN5 H62 GCS H62 "Carbohydrate core" 21 SN5 H2 GCS H2 "Carbohydrate core" 22 SN5 HO1 GCS HO1 "Carbohydrate core" 23 SN5 HO3 GCS HO3 "Carbohydrate core" 24 SN5 HO4 GCS HO4 "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 SN5 "CARBOHYDRATE ISOMER" D PDB ? SN5 "CARBOHYDRATE RING" pyranose PDB ? SN5 "CARBOHYDRATE ANOMER" beta PDB ? SN5 "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 SN5 "Create component" 2009-06-04 EBI SN5 "Modify descriptor" 2011-06-04 RCSB SN5 "Other modification" 2020-07-03 RCSB SN5 "Modify parent residue" 2020-07-17 RCSB SN5 "Modify synonyms" 2020-07-17 RCSB SN5 "Modify internal type" 2020-07-17 RCSB SN5 "Modify linking type" 2020-07-17 RCSB SN5 "Modify atom id" 2020-07-17 RCSB SN5 "Modify component atom id" 2020-07-17 RCSB SN5 "Modify leaving atom flag" 2020-07-17 RCSB ##