data_EAG # _chem_comp.id EAG _chem_comp.name "2-aminoethyl 2-acetamido-2-deoxy-beta-D-glucopyranoside" _chem_comp.type D-saccharide _chem_comp.pdbx_type ATOMS _chem_comp.formula "C10 H20 N2 O6" _chem_comp.mon_nstd_parent_comp_id NAG _chem_comp.pdbx_synonyms ;2-aminoethyl 2-(acetylamino)-2-deoxy-beta-D-glucopyranoside; 2-AMINOETHYL N-ACETYL-D-GLUCOSAMINE; 2-aminoethyl 2-acetamido-2-deoxy-beta-D-glucoside; 2-aminoethyl 2-acetamido-2-deoxy-D-glucoside; 2-aminoethyl 2-acetamido-2-deoxy-glucoside ; _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-01-23 _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 264.276 _chem_comp.one_letter_code ? _chem_comp.three_letter_code EAG _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 3BZ4 _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 EAG "2-aminoethyl 2-(acetylamino)-2-deoxy-beta-D-glucopyranoside" PDB ? 2 EAG "2-AMINOETHYL N-ACETYL-D-GLUCOSAMINE" PDB ? 3 EAG "2-aminoethyl 2-acetamido-2-deoxy-beta-D-glucoside" PDB ? 4 EAG "2-aminoethyl 2-acetamido-2-deoxy-D-glucoside" PDB ? 5 EAG "2-aminoethyl 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 EAG C1 C1 C 0 1 N N R 54.657 20.297 -60.745 -0.105 -0.419 -0.324 C1 EAG 1 EAG O1 O1 O 0 1 N N N 54.586 20.657 -62.105 -1.314 -1.019 0.146 O1 EAG 2 EAG C2 C2 C 0 1 N N R 53.309 20.619 -60.105 -0.047 1.040 0.136 C2 EAG 3 EAG N2 N2 N 0 1 N N N 53.060 22.046 -60.126 -1.163 1.784 -0.454 N2 EAG 4 EAG C7 C7 C 0 1 N N N 52.144 22.538 -60.949 -2.369 1.778 0.146 C7 EAG 5 EAG O7 O7 O 0 1 N N N 51.528 21.832 -61.754 -2.531 1.157 1.175 O7 EAG 6 EAG C8 C8 C 0 1 N N N 51.875 24.011 -60.867 -3.517 2.543 -0.461 C8 EAG 7 EAG C3 C3 C 0 1 N N R 53.150 20.069 -58.698 1.278 1.659 -0.319 C3 EAG 8 EAG O3 O3 O 0 1 N N N 51.788 20.183 -58.338 1.373 2.999 0.168 O3 EAG 9 EAG C4 C4 C 0 1 N N S 53.511 18.598 -58.710 2.436 0.827 0.240 C4 EAG 10 EAG O4 O4 O 0 1 N N N 53.490 18.153 -57.378 3.676 1.352 -0.238 O4 EAG 11 EAG C5 C5 C 0 1 N N R 54.896 18.402 -59.343 2.283 -0.624 -0.223 C5 EAG 12 EAG C6 C6 C 0 1 N N N 55.308 16.932 -59.364 3.402 -1.474 0.381 C6 EAG 13 EAG O6 O6 O 0 1 N N N 54.249 16.136 -59.854 3.328 -2.802 -0.143 O6 EAG 14 EAG O5 O5 O 0 1 N N N 54.911 18.910 -60.668 1.017 -1.129 0.207 O5 EAG 15 EAG C9 C9 C 0 1 N N N 55.685 21.289 -62.762 -1.521 -2.353 -0.324 C9 EAG 16 EAG C10 C10 C 0 1 N N N ? ? ? -2.838 -2.892 0.238 C10 EAG 17 EAG N10 N10 N 0 1 N N N ? ? ? -3.958 -2.111 -0.303 N10 EAG 18 EAG H1 H1 H 0 1 N N N 55.456 20.844 -60.223 -0.078 -0.459 -1.413 H1 EAG 19 EAG H2 H2 H 0 1 N N N 52.554 20.106 -60.718 -0.115 1.083 1.223 H2 EAG 20 EAG HN2 HN2 H 0 1 N N N 53.575 22.656 -59.524 -1.033 2.280 -1.278 HN2 EAG 21 EAG H81 H8 H 0 1 N N N 51.809 24.314 -59.812 -3.183 3.034 -1.375 H81 EAG 22 EAG H82 H8A H 0 1 N N N 52.693 24.561 -61.356 -4.329 1.855 -0.694 H82 EAG 23 EAG H83 H8B H 0 1 N N N 50.926 24.239 -61.374 -3.868 3.294 0.247 H83 EAG 24 EAG H3 H3 H 0 1 N N N 53.793 20.617 -57.994 1.324 1.663 -1.408 H3 EAG 25 EAG HO3 HO3 H 0 1 N Y N 51.711 20.209 -57.391 2.189 3.452 -0.083 HO3 EAG 26 EAG H4 H4 H 0 1 N N N 52.795 18.017 -59.310 2.420 0.866 1.329 H4 EAG 27 EAG HO4 HO4 H 0 1 N Y N 53.485 17.203 -57.361 4.455 0.872 0.078 HO4 EAG 28 EAG H5 H5 H 0 1 N N N 55.617 18.955 -58.723 2.341 -0.666 -1.311 H5 EAG 29 EAG H61 H6 H 0 1 N N N 56.185 16.811 -60.017 4.368 -1.037 0.127 H61 EAG 30 EAG H62 H6A H 0 1 N N N 55.554 16.613 -58.340 3.291 -1.504 1.465 H62 EAG 31 EAG HO6 HO6 H 0 1 N Y N 53.635 15.957 -59.151 4.010 -3.397 0.198 HO6 EAG 32 EAG H9 H9 H 0 1 N N N 56.632 21.414 -63.307 -1.564 -2.352 -1.413 H9 EAG 33 EAG H9A H9A H 0 1 N N N 56.261 21.889 -63.482 -0.698 -2.986 0.007 H9A EAG 34 EAG H10 H10 H 0 1 N N N ? ? ? -2.953 -3.938 -0.046 H10 EAG 35 EAG H10A H10A H 0 0 N N N ? ? ? -2.829 -2.810 1.325 H10A EAG 36 EAG HN10 HN10 H 0 0 N N N ? ? ? -3.950 -2.118 -1.312 HN10 EAG 37 EAG HN1A HN1A H 0 0 N N N ? ? ? -4.840 -2.448 0.054 HN1A EAG 38 # # 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 EAG C1 O1 SING N N 1 EAG C1 C2 SING N N 2 EAG C1 O5 SING N N 3 EAG O1 C9 SING N N 4 EAG C2 N2 SING N N 5 EAG C2 C3 SING N N 6 EAG N2 C7 SING N N 7 EAG C7 O7 DOUB N N 8 EAG C7 C8 SING N N 9 EAG C3 O3 SING N N 10 EAG C3 C4 SING N N 11 EAG C4 O4 SING N N 12 EAG C4 C5 SING N N 13 EAG C5 C6 SING N N 14 EAG C5 O5 SING N N 15 EAG C6 O6 SING N N 16 EAG C9 C10 SING N N 17 EAG C10 N10 SING N N 18 EAG C1 H1 SING N N 19 EAG C2 H2 SING N N 20 EAG N2 HN2 SING N N 21 EAG C8 H81 SING N N 22 EAG C8 H82 SING N N 23 EAG C8 H83 SING N N 24 EAG C3 H3 SING N N 25 EAG O3 HO3 SING N N 26 EAG C4 H4 SING N N 27 EAG O4 HO4 SING N N 28 EAG C5 H5 SING N N 29 EAG C6 H61 SING N N 30 EAG C6 H62 SING N N 31 EAG O6 HO6 SING N N 32 EAG C9 H9 SING N N 33 EAG C9 H9A SING N N 34 EAG C10 H10 SING N N 35 EAG C10 H10A SING N N 36 EAG N10 HN10 SING N N 37 EAG N10 HN1A SING N N 38 # # 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 EAG SMILES ACDLabs 10.04 "O=C(NC1C(O)C(O)C(OC1OCCN)CO)C" EAG SMILES_CANONICAL CACTVS 3.341 "CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1OCCN" EAG SMILES CACTVS 3.341 "CC(=O)N[CH]1[CH](O)[CH](O)[CH](CO)O[CH]1OCCN" EAG SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OCCN)CO)O)O" EAG SMILES "OpenEye OEToolkits" 1.5.0 "CC(=O)NC1C(C(C(OC1OCCN)CO)O)O" EAG InChI InChI 1.03 "InChI=1S/C10H20N2O6/c1-5(14)12-7-9(16)8(15)6(4-13)18-10(7)17-3-2-11/h6-10,13,15-16H,2-4,11H2,1H3,(H,12,14)/t6-,7-,8-,9-,10-/m1/s1" EAG InChIKey InChI 1.03 QCTRCKYGWQLWGS-VVULQXIFSA-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 EAG "SYSTEMATIC NAME" ACDLabs 10.04 "2-aminoethyl 2-(acetylamino)-2-deoxy-beta-D-glucopyranoside" EAG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "N-[(2R,3R,4R,5S,6R)-2-(2-aminoethoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]ethanamide" # _pdbx_chem_comp_related.comp_id EAG _pdbx_chem_comp_related.related_comp_id NAG _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 EAG C1 NAG C1 "Carbohydrate core" 2 EAG C2 NAG C2 "Carbohydrate core" 3 EAG C3 NAG C3 "Carbohydrate core" 4 EAG C4 NAG C4 "Carbohydrate core" 5 EAG C5 NAG C5 "Carbohydrate core" 6 EAG C6 NAG C6 "Carbohydrate core" 7 EAG C7 NAG C7 "Carbohydrate core" 8 EAG C8 NAG C8 "Carbohydrate core" 9 EAG N2 NAG N2 "Carbohydrate core" 10 EAG O1 NAG O1 "Carbohydrate core" 11 EAG O3 NAG O3 "Carbohydrate core" 12 EAG O4 NAG O4 "Carbohydrate core" 13 EAG O5 NAG O5 "Carbohydrate core" 14 EAG O6 NAG O6 "Carbohydrate core" 15 EAG O7 NAG O7 "Carbohydrate core" 16 EAG H1 NAG H1 "Carbohydrate core" 17 EAG H2 NAG H2 "Carbohydrate core" 18 EAG H3 NAG H3 "Carbohydrate core" 19 EAG H4 NAG H4 "Carbohydrate core" 20 EAG H5 NAG H5 "Carbohydrate core" 21 EAG H61 NAG H61 "Carbohydrate core" 22 EAG H62 NAG H62 "Carbohydrate core" 23 EAG H81 NAG H81 "Carbohydrate core" 24 EAG H82 NAG H82 "Carbohydrate core" 25 EAG H83 NAG H83 "Carbohydrate core" 26 EAG HN2 NAG HN2 "Carbohydrate core" 27 EAG HO3 NAG HO3 "Carbohydrate core" 28 EAG HO4 NAG HO4 "Carbohydrate core" 29 EAG HO6 NAG HO6 "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 EAG "CARBOHYDRATE ISOMER" D PDB ? EAG "CARBOHYDRATE RING" pyranose PDB ? EAG "CARBOHYDRATE ANOMER" beta PDB ? EAG "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 EAG "Create component" 2008-01-23 PDBJ EAG "Modify descriptor" 2011-06-04 RCSB EAG "Other modification" 2020-07-03 RCSB EAG "Modify parent residue" 2020-07-17 RCSB EAG "Modify name" 2020-07-17 RCSB EAG "Modify synonyms" 2020-07-17 RCSB EAG "Modify atom id" 2020-07-17 RCSB EAG "Modify component atom id" 2020-07-17 RCSB EAG "Modify leaving atom flag" 2020-07-17 RCSB ##