data_Z3Q # _chem_comp.id Z3Q _chem_comp.name "2-azidoethyl 2-acetamido-2-deoxy-beta-D-glucopyranoside" _chem_comp.type D-saccharide _chem_comp.pdbx_type ATOMS _chem_comp.formula "C10 H18 N4 O6" _chem_comp.mon_nstd_parent_comp_id NAG _chem_comp.pdbx_synonyms ;2-azidoethyl 2-(acetylamino)-2-deoxy-beta-D-glucopyranoside; 2-azidoethyl 2-acetamido-2-deoxy-beta-D-glucoside; 2-azidoethyl 2-acetamido-2-deoxy-D-glucoside; 2-azidoethyl 2-acetamido-2-deoxy-glucoside ; _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-12-20 _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 290.273 _chem_comp.one_letter_code ? _chem_comp.three_letter_code Z3Q _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 3NBE _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 Z3Q "2-azidoethyl 2-(acetylamino)-2-deoxy-beta-D-glucopyranoside" PDB ? 2 Z3Q "2-azidoethyl 2-acetamido-2-deoxy-beta-D-glucoside" PDB ? 3 Z3Q "2-azidoethyl 2-acetamido-2-deoxy-D-glucoside" PDB ? 4 Z3Q "2-azidoethyl 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 Z3Q C1 C1 C 0 1 N N R -7.332 -6.575 52.993 0.286 -0.263 -0.223 C1 Z3Q 1 Z3Q C11 C11 C 0 1 N N N -7.181 -7.270 55.303 -1.616 -1.708 -0.018 C11 Z3Q 2 Z3Q C12 C12 C 0 1 N N N -7.479 -8.512 56.154 -2.984 -1.824 0.657 C12 Z3Q 3 Z3Q C2 C2 C 0 1 N N R -7.566 -7.138 51.587 0.789 1.136 0.141 C2 Z3Q 4 Z3Q C7 C21 C 0 1 N N N -6.398 -9.365 51.299 -1.222 2.508 0.248 C7 Z3Q 5 Z3Q C8 C2M C 0 1 N N N -7.567 -10.102 51.747 -2.149 3.544 -0.334 C8 Z3Q 6 Z3Q C3 C3 C 0 1 N N R -7.658 -5.999 50.547 2.196 1.329 -0.432 C3 Z3Q 7 Z3Q C4 C4 C 0 1 N N S -8.579 -4.870 50.993 3.111 0.225 0.106 C4 Z3Q 8 Z3Q C5 C5 C 0 1 N N R -8.413 -4.508 52.472 2.518 -1.140 -0.257 C5 Z3Q 9 Z3Q C6 C6 C 0 1 N N N -9.577 -3.683 52.980 3.394 -2.249 0.328 C6 Z3Q 10 Z3Q N1A N1A N 0 1 N N N -8.948 -8.575 56.454 -3.873 -0.780 0.140 N1A Z3Q 11 Z3Q N1B N1B N 1 1 N N N -9.221 -7.377 57.426 -4.828 -1.063 -0.381 N1B Z3Q 12 Z3Q N1C N1C N -1 1 N N N -9.946 -6.305 58.385 -5.783 -1.346 -0.902 N1C Z3Q 13 Z3Q N2 N2 N 0 1 N N N -6.409 -7.959 51.226 -0.113 2.143 -0.425 N2 Z3Q 14 Z3Q O1 O1 O 0 1 N N N -7.394 -7.638 53.926 -1.004 -0.472 0.355 O1 Z3Q 15 Z3Q O7 O21 O 0 1 N N N -5.427 -10.114 51.004 -1.474 2.003 1.322 O7 Z3Q 16 Z3Q O3 O3 O 0 1 N N N -8.145 -6.488 49.289 2.703 2.605 -0.035 O3 Z3Q 17 Z3Q O4 O4 O 0 1 N N N -8.241 -3.686 50.194 4.409 0.353 -0.478 O4 Z3Q 18 Z3Q O5 O5 O 0 1 N N N -8.351 -5.667 53.339 1.198 -1.242 0.280 O5 Z3Q 19 Z3Q O6 O6 O 0 1 N N N -9.206 -3.019 54.157 2.908 -3.520 -0.107 O6 Z3Q 20 Z3Q H1 H1 H 0 1 N N N -6.347 -6.087 53.025 0.217 -0.354 -1.307 H1 Z3Q 21 Z3Q H111 H111 H 0 0 N N N -6.138 -6.952 55.452 -0.983 -2.537 0.300 H111 Z3Q 22 Z3Q H112 H112 H 0 0 N N N -7.858 -6.449 55.583 -1.740 -1.740 -1.100 H112 Z3Q 23 Z3Q H121 H121 H 0 0 N N N -7.179 -9.415 55.602 -3.412 -2.803 0.444 H121 Z3Q 24 Z3Q H122 H122 H 0 0 N N N -6.915 -8.454 57.097 -2.870 -1.703 1.734 H122 Z3Q 25 Z3Q H2 H2 H 0 1 N N N -8.491 -7.733 51.570 0.818 1.242 1.225 H2 Z3Q 26 Z3Q H82 H2M1 H 0 1 N N N -7.824 -9.794 52.771 -2.984 3.707 0.347 H82 Z3Q 27 Z3Q H83 H2M2 H 0 1 N N N -8.413 -9.890 51.077 -1.607 4.479 -0.475 H83 Z3Q 28 Z3Q H81 H2M3 H 0 1 N N N -7.349 -11.180 51.732 -2.527 3.195 -1.295 H81 Z3Q 29 Z3Q HN2 H2N H 0 1 N N N -5.581 -7.496 50.910 0.089 2.547 -1.283 HN2 Z3Q 30 Z3Q H3 H3 H 0 1 N N N -6.649 -5.584 50.410 2.158 1.274 -1.520 H3 Z3Q 31 Z3Q HO3 H3O H 0 1 N Y N -8.193 -5.771 48.667 3.592 2.795 -0.363 HO3 Z3Q 32 Z3Q H4 H4 H 0 1 N N N -9.624 -5.161 50.809 3.188 0.311 1.190 H4 Z3Q 33 Z3Q HO4 H4O H 0 1 N Y N -8.800 -2.961 50.449 5.041 -0.316 -0.181 HO4 Z3Q 34 Z3Q H5 H5 H 0 1 N N N -7.491 -3.918 52.583 2.478 -1.242 -1.342 H5 Z3Q 35 Z3Q H62 H61 H 0 1 N N N -10.431 -4.344 53.187 4.422 -2.117 -0.011 H62 Z3Q 36 Z3Q H61 H62 H 0 1 N N N -9.862 -2.944 52.217 3.362 -2.201 1.417 H61 Z3Q 37 Z3Q HO6 H6O H 0 1 N Y N -9.938 -2.502 54.474 3.417 -4.271 0.227 HO6 Z3Q 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 Z3Q C1 O1 SING N N 1 Z3Q C1 C2 SING N N 2 Z3Q C1 O5 SING N N 3 Z3Q C1 H1 SING N N 4 Z3Q C11 O1 SING N N 5 Z3Q C11 C12 SING N N 6 Z3Q C11 H111 SING N N 7 Z3Q C11 H112 SING N N 8 Z3Q C12 H121 SING N N 9 Z3Q C12 H122 SING N N 10 Z3Q C12 N1A SING N N 11 Z3Q C2 N2 SING N N 12 Z3Q C2 H2 SING N N 13 Z3Q C2 C3 SING N N 14 Z3Q C7 N2 SING N N 15 Z3Q C7 O7 DOUB N N 16 Z3Q C7 C8 SING N N 17 Z3Q C8 H81 SING N N 18 Z3Q C8 H82 SING N N 19 Z3Q C8 H83 SING N N 20 Z3Q C3 C4 SING N N 21 Z3Q C3 O3 SING N N 22 Z3Q C3 H3 SING N N 23 Z3Q C4 H4 SING N N 24 Z3Q C4 C5 SING N N 25 Z3Q C4 O4 SING N N 26 Z3Q C5 H5 SING N N 27 Z3Q C5 C6 SING N N 28 Z3Q C5 O5 SING N N 29 Z3Q C6 O6 SING N N 30 Z3Q C6 H61 SING N N 31 Z3Q C6 H62 SING N N 32 Z3Q N1A N1B DOUB N N 33 Z3Q N1B N1C DOUB N N 34 Z3Q N2 HN2 SING N N 35 Z3Q O3 HO3 SING N N 36 Z3Q O4 HO4 SING N N 37 Z3Q O6 HO6 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 Z3Q SMILES ACDLabs 12.01 "O=C(NC1C(O)C(O)C(OC1OCC\N=[N+]=[N-])CO)C" Z3Q InChI InChI 1.03 "InChI=1S/C10H18N4O6/c1-5(16)13-7-9(18)8(17)6(4-15)20-10(7)19-3-2-12-14-11/h6-10,15,17-18H,2-4H2,1H3,(H,13,16)/t6-,7-,8-,9-,10-/m1/s1" Z3Q InChIKey InChI 1.03 DHQJPCIPZHPDSL-VVULQXIFSA-N Z3Q SMILES_CANONICAL CACTVS 3.370 "CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1OCCN=[N+]=[N-]" Z3Q SMILES CACTVS 3.370 "CC(=O)N[CH]1[CH](O)[CH](O)[CH](CO)O[CH]1OCCN=[N+]=[N-]" Z3Q SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OCCN=[N+]=[N-])CO)O)O" Z3Q SMILES "OpenEye OEToolkits" 1.7.6 "CC(=O)NC1C(C(C(OC1OCCN=[N+]=[N-])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 Z3Q "SYSTEMATIC NAME" ACDLabs 12.01 "2-azidoethyl 2-(acetylamino)-2-deoxy-beta-D-glucopyranoside" Z3Q "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "N-[(2R,3R,4R,5S,6R)-2-(2-azidoethoxy)-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-3-yl]ethanamide" # _pdbx_chem_comp_related.comp_id Z3Q _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 Z3Q C1 NAG C1 "Carbohydrate core" 2 Z3Q C2 NAG C2 "Carbohydrate core" 3 Z3Q C7 NAG C7 "Carbohydrate core" 4 Z3Q C8 NAG C8 "Carbohydrate core" 5 Z3Q C3 NAG C3 "Carbohydrate core" 6 Z3Q C4 NAG C4 "Carbohydrate core" 7 Z3Q C5 NAG C5 "Carbohydrate core" 8 Z3Q C6 NAG C6 "Carbohydrate core" 9 Z3Q N2 NAG N2 "Carbohydrate core" 10 Z3Q O1 NAG O1 "Carbohydrate core" 11 Z3Q O7 NAG O7 "Carbohydrate core" 12 Z3Q O3 NAG O3 "Carbohydrate core" 13 Z3Q O4 NAG O4 "Carbohydrate core" 14 Z3Q O5 NAG O5 "Carbohydrate core" 15 Z3Q O6 NAG O6 "Carbohydrate core" 16 Z3Q H1 NAG H1 "Carbohydrate core" 17 Z3Q H2 NAG H2 "Carbohydrate core" 18 Z3Q H82 NAG H82 "Carbohydrate core" 19 Z3Q H83 NAG H83 "Carbohydrate core" 20 Z3Q H81 NAG H81 "Carbohydrate core" 21 Z3Q HN2 NAG HN2 "Carbohydrate core" 22 Z3Q H3 NAG H3 "Carbohydrate core" 23 Z3Q HO3 NAG HO3 "Carbohydrate core" 24 Z3Q H4 NAG H4 "Carbohydrate core" 25 Z3Q HO4 NAG HO4 "Carbohydrate core" 26 Z3Q H5 NAG H5 "Carbohydrate core" 27 Z3Q H62 NAG H62 "Carbohydrate core" 28 Z3Q H61 NAG H61 "Carbohydrate core" 29 Z3Q 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 Z3Q "CARBOHYDRATE ISOMER" D PDB ? Z3Q "CARBOHYDRATE RING" pyranose PDB ? Z3Q "CARBOHYDRATE ANOMER" beta PDB ? Z3Q "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 Z3Q "Create component" 2012-12-20 RCSB Z3Q "Modify atom id" 2013-04-14 RCSB Z3Q "Initial release" 2016-03-23 RCSB Z3Q "Other modification" 2020-07-03 RCSB Z3Q "Modify parent residue" 2020-07-17 RCSB Z3Q "Modify name" 2020-07-17 RCSB Z3Q "Modify synonyms" 2020-07-17 RCSB Z3Q "Modify linking type" 2020-07-17 RCSB Z3Q "Modify atom id" 2020-07-17 RCSB Z3Q "Modify component atom id" 2020-07-17 RCSB Z3Q "Modify leaving atom flag" 2020-07-17 RCSB ##