data_3YW # _chem_comp.id 3YW _chem_comp.name "(2S)-2,3-dihydroxypropyl 2-acetamido-2-deoxy-alpha-D-glucopyranoside" _chem_comp.type D-saccharide _chem_comp.pdbx_type ATOMS _chem_comp.formula "C11 H21 N O8" _chem_comp.mon_nstd_parent_comp_id NDG _chem_comp.pdbx_synonyms ;(2S)-2,3-dihydroxypropyl 2-(acetylamino)-2-deoxy-alpha-D-glucopyranoside; (2S)-2,3-dihydroxypropyl 2-acetamido-2-deoxy-alpha-D-glucoside; (2S)-2,3-dihydroxypropyl 2-acetamido-2-deoxy-D-glucoside; (2S)-2,3-dihydroxypropyl 2-acetamido-2-deoxy-glucoside ; _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-12-10 _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 295.286 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3YW _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 4X7R _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 3YW "(2S)-2,3-dihydroxypropyl 2-(acetylamino)-2-deoxy-alpha-D-glucopyranoside" PDB ? 2 3YW "(2S)-2,3-dihydroxypropyl 2-acetamido-2-deoxy-alpha-D-glucoside" PDB ? 3 3YW "(2S)-2,3-dihydroxypropyl 2-acetamido-2-deoxy-D-glucoside" PDB ? 4 3YW "(2S)-2,3-dihydroxypropyl 2-acetamido-2-deoxy-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 3YW O3A O3 O 0 1 N N N 11.948 -1.679 -95.145 -5.265 1.740 -0.702 O3A 3YW 1 3YW C4A C4 C 0 1 N N N 8.425 -0.736 -96.006 -1.909 0.694 0.618 C4A 3YW 2 3YW C5A C5 C 0 1 N N S 9.899 -0.570 -95.729 -2.966 1.047 -0.431 C5A 3YW 3 3YW O5 O4 O 0 1 N N N 6.465 -0.852 -98.374 0.273 -1.102 1.334 O5 3YW 4 3YW C6A C6 C 0 1 N N N 10.586 -1.891 -95.484 -4.307 1.297 0.262 C6A 3YW 5 3YW C5 C7 C 0 1 N N R 5.357 -0.060 -98.822 0.264 -2.071 0.284 C5 3YW 6 3YW C6 C8 C 0 1 N N N 4.154 -0.973 -98.833 0.062 -3.466 0.879 C6 3YW 7 3YW C4 C9 C 0 1 N N S 5.710 0.547 -100.178 1.598 -2.024 -0.465 C4 3YW 8 3YW O6 O5 O 0 1 N N N 4.344 -2.093 -99.685 -1.233 -3.546 1.479 O6 3YW 9 3YW C3 C10 C 0 1 N N R 6.856 1.533 -99.976 1.820 -0.608 -1.007 C3 3YW 10 3YW O4 O6 O 0 1 N N N 4.589 1.245 -100.710 1.569 -2.952 -1.552 O4 3YW 11 3YW O3 O7 O 0 1 N N N 7.264 2.126 -101.209 3.097 -0.535 -1.645 O3 3YW 12 3YW O7 O O 0 1 N N N 10.608 1.470 -100.183 2.711 2.473 1.580 O7 3YW 13 3YW C7 C C 0 1 N N N 10.135 2.158 -99.284 2.391 2.725 0.438 C7 3YW 14 3YW C8 C1 C 0 1 N N N 10.861 3.345 -98.726 2.532 4.129 -0.091 C8 3YW 15 3YW N2 N N 0 1 N N N 8.940 1.901 -98.750 1.909 1.750 -0.357 N2 3YW 16 3YW C2 C2 C 0 1 N N R 8.041 0.880 -99.264 1.771 0.386 0.157 C2 3YW 17 3YW C1 C3 C 0 1 N N S 7.680 -0.138 -98.167 0.430 0.245 0.883 C1 3YW 18 3YW O1 O1 O 0 1 N N N 7.878 0.282 -96.847 -0.633 0.575 -0.013 O1 3YW 19 3YW O2 O2 O 0 1 N N N 10.062 0.278 -94.592 -3.101 -0.035 -1.354 O2 3YW 20 3YW H1A H1 H 0 1 N N N 12.371 -2.516 -94.993 -6.141 1.918 -0.333 H1A 3YW 21 3YW H2A H2 H 0 1 N N N 7.888 -0.719 -95.046 -1.869 1.480 1.373 H2A 3YW 22 3YW H3A H3 H 0 1 N N N 8.271 -1.709 -96.495 -2.170 -0.252 1.092 H3A 3YW 23 3YW H4A H4 H 0 1 N N N 10.364 -0.097 -96.606 -2.660 1.946 -0.966 H4A 3YW 24 3YW H5A H5 H 0 1 N N N 10.083 -2.415 -94.658 -4.184 2.062 1.028 H5A 3YW 25 3YW H6 H6 H 0 1 N N N 10.529 -2.505 -96.395 -4.656 0.373 0.723 H6 3YW 26 3YW H5 H7 H 0 1 N N N 5.173 0.758 -98.110 -0.550 -1.850 -0.408 H5 3YW 27 3YW H61 H8 H 0 1 N N N 3.280 -0.404 -99.183 0.143 -4.214 0.090 H61 3YW 28 3YW H62 H9 H 0 1 N N N 3.971 -1.332 -97.809 0.825 -3.652 1.635 H62 3YW 29 3YW H4 H10 H 0 1 N N N 6.033 -0.252 -100.862 2.408 -2.284 0.216 H4 3YW 30 3YW HO6 H11 H 0 1 N Y N 3.569 -2.642 -99.665 -1.429 -4.405 1.878 HO6 3YW 31 3YW H3 H12 H 0 1 N N N 6.483 2.330 -99.316 1.038 -0.366 -1.726 H3 3YW 32 3YW HO4 H13 H 0 1 N Y N 3.870 0.638 -100.839 1.431 -3.870 -1.281 HO4 3YW 33 3YW HO3 H14 H 0 1 N Y N 7.977 2.733 -101.048 3.200 -1.144 -2.389 HO3 3YW 34 3YW H81 H15 H 0 1 N N N 11.824 3.463 -99.244 3.520 4.253 -0.534 H81 3YW 35 3YW H82 H16 H 0 1 N N N 10.252 4.249 -98.873 1.769 4.310 -0.849 H82 3YW 36 3YW H83 H17 H 0 1 N N N 11.039 3.194 -97.651 2.409 4.840 0.726 H83 3YW 37 3YW HN2 H18 H 0 1 N N N 8.648 2.437 -97.958 1.652 1.952 -1.271 HN2 3YW 38 3YW H2 H19 H 0 1 N N N 8.592 0.319 -100.033 2.585 0.174 0.851 H2 3YW 39 3YW H1 H20 H 0 1 N N N 8.450 -0.911 -98.306 0.407 0.920 1.738 H1 3YW 40 3YW H21 H21 H 0 1 N N N 10.988 0.389 -94.409 -3.371 -0.869 -0.946 H21 3YW 41 # # 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 3YW O3 C3 SING N N 1 3YW O4 C4 SING N N 2 3YW O7 C7 DOUB N N 3 3YW C4 C3 SING N N 4 3YW C4 C5 SING N N 5 3YW C3 C2 SING N N 6 3YW O6 C6 SING N N 7 3YW C7 N2 SING N N 8 3YW C7 C8 SING N N 9 3YW C2 N2 SING N N 10 3YW C2 C1 SING N N 11 3YW C6 C5 SING N N 12 3YW C5 O5 SING N N 13 3YW O5 C1 SING N N 14 3YW C1 O1 SING N N 15 3YW O1 C4A SING N N 16 3YW C4A C5A SING N N 17 3YW C5A C6A SING N N 18 3YW C5A O2 SING N N 19 3YW C6A O3A SING N N 20 3YW O3A H1A SING N N 21 3YW C4A H2A SING N N 22 3YW C4A H3A SING N N 23 3YW C5A H4A SING N N 24 3YW C6A H5A SING N N 25 3YW C6A H6 SING N N 26 3YW C5 H5 SING N N 27 3YW C6 H61 SING N N 28 3YW C6 H62 SING N N 29 3YW C4 H4 SING N N 30 3YW O6 HO6 SING N N 31 3YW C3 H3 SING N N 32 3YW O4 HO4 SING N N 33 3YW O3 HO3 SING N N 34 3YW C8 H81 SING N N 35 3YW C8 H82 SING N N 36 3YW C8 H83 SING N N 37 3YW N2 HN2 SING N N 38 3YW C2 H2 SING N N 39 3YW C1 H1 SING N N 40 3YW O2 H21 SING N N 41 # # 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 3YW SMILES ACDLabs 12.01 "O=C(NC1C(O)C(O)C(OC1OCC(O)CO)CO)C" 3YW InChI InChI 1.03 "InChI=1S/C11H21NO8/c1-5(15)12-8-10(18)9(17)7(3-14)20-11(8)19-4-6(16)2-13/h6-11,13-14,16-18H,2-4H2,1H3,(H,12,15)/t6-,7+,8+,9+,10+,11-/m0/s1" 3YW InChIKey InChI 1.03 BURZSZGRQNCGQJ-KEWAQLPFSA-N 3YW SMILES_CANONICAL CACTVS 3.385 "CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1OC[C@@H](O)CO" 3YW SMILES CACTVS 3.385 "CC(=O)N[CH]1[CH](O)[CH](O)[CH](CO)O[CH]1OC[CH](O)CO" 3YW SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OC[C@H](CO)O)CO)O)O" 3YW SMILES "OpenEye OEToolkits" 1.9.2 "CC(=O)NC1C(C(C(OC1OCC(CO)O)CO)O)O" # # 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 3YW "SYSTEMATIC NAME" ACDLabs 12.01 "(2S)-2,3-dihydroxypropyl 2-(acetylamino)-2-deoxy-alpha-D-glucopyranoside" 3YW "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "N-[(2S,3R,4R,5S,6R)-2-[(2S)-2,3-bis(oxidanyl)propoxy]-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-3-yl]ethanamide" # _pdbx_chem_comp_related.comp_id 3YW _pdbx_chem_comp_related.related_comp_id NDG _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 3YW C7 NDG C7 "Carbohydrate core" 2 3YW C8 NDG C8 "Carbohydrate core" 3 3YW C3 NDG C3 "Carbohydrate core" 4 3YW C2 NDG C2 "Carbohydrate core" 5 3YW C1 NDG C1 "Carbohydrate core" 6 3YW C5 NDG C5 "Carbohydrate core" 7 3YW C6 NDG C6 "Carbohydrate core" 8 3YW C4 NDG C4 "Carbohydrate core" 9 3YW N2 NDG N2 "Carbohydrate core" 10 3YW O7 NDG O7 "Carbohydrate core" 11 3YW O1 NDG O1 "Carbohydrate core" 12 3YW O5 NDG O5 "Carbohydrate core" 13 3YW O6 NDG O6 "Carbohydrate core" 14 3YW O4 NDG O4 "Carbohydrate core" 15 3YW O3 NDG O3 "Carbohydrate core" 16 3YW H4 NDG H4 "Carbohydrate core" 17 3YW HO6 NDG HO6 "Carbohydrate core" 18 3YW H3 NDG H3 "Carbohydrate core" 19 3YW HO4 NDG HO4 "Carbohydrate core" 20 3YW HO3 NDG HO3 "Carbohydrate core" 21 3YW H81 NDG H81 "Carbohydrate core" 22 3YW H82 NDG H82 "Carbohydrate core" 23 3YW H83 NDG H83 "Carbohydrate core" 24 3YW HN2 NDG HN2 "Carbohydrate core" 25 3YW H2 NDG H2 "Carbohydrate core" 26 3YW H1 NDG H1 "Carbohydrate core" 27 3YW H5 NDG H5 "Carbohydrate core" 28 3YW H61 NDG H61 "Carbohydrate core" 29 3YW H62 NDG H62 "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 3YW "CARBOHYDRATE ISOMER" D PDB ? 3YW "CARBOHYDRATE RING" pyranose PDB ? 3YW "CARBOHYDRATE ANOMER" alpha PDB ? 3YW "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 3YW "Create component" 2014-12-10 RCSB 3YW "Initial release" 2015-02-25 RCSB 3YW "Other modification" 2020-07-03 RCSB 3YW "Modify parent residue" 2020-07-17 RCSB 3YW "Modify name" 2020-07-17 RCSB 3YW "Modify synonyms" 2020-07-17 RCSB 3YW "Modify internal type" 2020-07-17 RCSB 3YW "Modify linking type" 2020-07-17 RCSB 3YW "Modify atom id" 2020-07-17 RCSB 3YW "Modify component atom id" 2020-07-17 RCSB 3YW "Modify leaving atom flag" 2020-07-17 RCSB ##