data_Z4S # _chem_comp.id Z4S _chem_comp.name "1,6-anhydro-N-acetyl-beta-D-glucopyranosamine" _chem_comp.type D-saccharide _chem_comp.pdbx_type ATOMS _chem_comp.formula "C8 H13 N O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ;N-[(1R,2S,3R,4R,5R)-2,3-bis(oxidanyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]ethanamide; 1,6-anhydro-N-acetyl-beta-D-glucosamine; 1,6-anhydro-N-acetyl-D-glucosamine; 1,6-anhydro-N-acetyl-glucosamine ; _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-12-18 _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 203.193 _chem_comp.one_letter_code ? _chem_comp.three_letter_code Z4S _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 2F2L _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 Z4S "N-[(1R,2S,3R,4R,5R)-2,3-bis(oxidanyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]ethanamide" PDB ? 2 Z4S "1,6-anhydro-N-acetyl-beta-D-glucosamine" PDB ? 3 Z4S "1,6-anhydro-N-acetyl-D-glucosamine" PDB ? 4 Z4S "1,6-anhydro-N-acetyl-glucosamine" 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 Z4S O4 O4 O 0 1 N N N 31.274 16.009 12.504 -0.344 2.333 0.076 O4 Z4S 1 Z4S C4 C4 C 0 1 N N S 30.743 14.880 13.238 -1.338 1.370 -0.282 C4 Z4S 2 Z4S C5 C5 C 0 1 N N R 30.279 13.687 12.402 -1.791 0.607 0.973 C5 Z4S 3 Z4S O5 O5 O 0 1 N N N 28.856 13.363 12.557 -0.603 0.050 1.588 O5 Z4S 4 Z4S C6 C6 C 0 1 N N N 30.916 12.560 13.139 -2.553 -0.656 0.506 C6 Z4S 5 Z4S O6 O6 O 0 1 N N N 30.035 12.314 14.217 -1.544 -1.676 0.390 O6 Z4S 6 Z4S C1 C1 C 0 1 N N R 28.808 13.060 13.961 -0.285 -1.060 0.719 C1 Z4S 7 Z4S C2 C2 C 0 1 N N R 28.863 14.359 14.781 0.318 -0.481 -0.570 C2 Z4S 8 Z4S N2 N2 N 0 1 N N N 27.489 14.808 15.093 1.472 0.359 -0.238 N2 Z4S 9 Z4S C7 C7 C 0 1 N N N 27.070 15.029 16.326 2.687 -0.200 -0.076 C7 Z4S 10 Z4S C8 C8 C 0 1 N N N 25.623 15.468 16.426 3.874 0.663 0.265 C8 Z4S 11 Z4S O7 O7 O 0 1 N N N 27.774 14.915 17.330 2.826 -1.398 -0.205 O7 Z4S 12 Z4S C3 C3 C 0 1 N N R 29.573 15.470 14.010 -0.746 0.366 -1.277 C3 Z4S 13 Z4S O3 O3 O 0 1 N N N 30.096 16.514 14.904 -1.784 -0.486 -1.769 O3 Z4S 14 Z4S HO3 H3O H 0 1 N Y N 29.380 16.897 15.397 -2.494 -0.016 -2.226 HO3 Z4S 15 Z4S H4 H41 H 0 1 N N N 31.494 14.526 13.960 -2.192 1.876 -0.732 H4 Z4S 16 Z4S H5 H51 H 0 1 N N N 30.602 13.756 11.353 -2.368 1.230 1.657 H5 Z4S 17 Z4S H61 H61 H 0 1 N N N 31.004 11.672 12.496 -3.299 -0.944 1.245 H61 Z4S 18 Z4S H62 H62 H 0 1 N N N 31.912 12.847 13.506 -3.024 -0.479 -0.461 H62 Z4S 19 Z4S H1 H11 H 0 1 N N N 27.915 12.475 14.226 0.388 -1.766 1.205 H1 Z4S 20 Z4S H2 H21 H 0 1 N N N 29.410 14.166 15.716 0.634 -1.294 -1.223 H2 Z4S 21 Z4S HN2 H21N H 0 1 N N N 26.849 14.950 14.338 1.361 1.317 -0.136 HN2 Z4S 22 Z4S H81 H81 H 0 1 N N N 25.365 15.644 17.481 3.558 1.704 0.339 H81 Z4S 23 Z4S H82 H82 H 0 1 N N N 25.481 16.397 15.854 4.295 0.343 1.219 H82 Z4S 24 Z4S H83 H83 H 0 1 N N N 24.972 14.682 16.016 4.629 0.567 -0.515 H83 Z4S 25 Z4S H3 H31 H 0 1 N N N 28.864 15.916 13.297 -0.291 0.903 -2.109 H3 Z4S 26 Z4S HO4 H4O H 0 1 N N N 31.531 16.691 13.113 -0.647 2.992 0.715 HO4 Z4S 27 # # 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 Z4S O4 C4 SING N N 1 Z4S C4 C5 SING N N 2 Z4S C4 C3 SING N N 3 Z4S C4 H4 SING N N 4 Z4S C5 O5 SING N N 5 Z4S C5 C6 SING N N 6 Z4S C5 H5 SING N N 7 Z4S O5 C1 SING N N 8 Z4S C6 O6 SING N N 9 Z4S C6 H61 SING N N 10 Z4S C6 H62 SING N N 11 Z4S O6 C1 SING N N 12 Z4S C1 C2 SING N N 13 Z4S C1 H1 SING N N 14 Z4S C2 N2 SING N N 15 Z4S C2 C3 SING N N 16 Z4S C2 H2 SING N N 17 Z4S N2 C7 SING N N 18 Z4S N2 HN2 SING N N 19 Z4S C7 C8 SING N N 20 Z4S C7 O7 DOUB N N 21 Z4S C8 H81 SING N N 22 Z4S C8 H82 SING N N 23 Z4S C8 H83 SING N N 24 Z4S C3 O3 SING N N 25 Z4S C3 H3 SING N N 26 Z4S HO3 O3 SING N N 27 Z4S O4 HO4 SING N N 28 # # 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 Z4S SMILES ACDLabs 12.01 "O=C(NC2C(O)C(O)C1OC2OC1)C" Z4S InChI InChI 1.03 "InChI=1S/C8H13NO5/c1-3(10)9-5-7(12)6(11)4-2-13-8(5)14-4/h4-8,11-12H,2H2,1H3,(H,9,10)/t4-,5-,6-,7-,8-/m1/s1" Z4S InChIKey InChI 1.03 PJFUEEUSPVNDFW-FMDGEEDCSA-N Z4S SMILES_CANONICAL CACTVS 3.370 "CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@H]2CO[C@@H]1O2" Z4S SMILES CACTVS 3.370 "CC(=O)N[CH]1[CH](O)[CH](O)[CH]2CO[CH]1O2" Z4S SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(=O)N[C@@H]1[C@H]([C@@H]([C@H]2CO[C@@H]1O2)O)O" Z4S SMILES "OpenEye OEToolkits" 1.7.6 "CC(=O)NC1C(C(C2COC1O2)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 Z4S "SYSTEMATIC NAME" ACDLabs 12.01 "N-[(1R,2S,3R,4R,5R)-2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]oct-4-yl]acetamide (non-preferred name)" Z4S "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "N-[(1R,2S,3R,4R,5R)-2,3-bis(oxidanyl)-6,8-dioxabicyclo[3.2.1]octan-4-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 Z4S "CARBOHYDRATE ISOMER" D PDB ? Z4S "CARBOHYDRATE RING" pyranose PDB ? Z4S "CARBOHYDRATE ANOMER" beta PDB ? Z4S "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 Z4S "Create component" 2012-12-18 RCSB Z4S "Modify atom id" 2012-12-20 RCSB Z4S "Initial release" 2018-03-14 RCSB Z4S "Other modification" 2020-07-03 RCSB Z4S "Modify name" 2020-07-17 RCSB Z4S "Modify synonyms" 2020-07-17 RCSB Z4S "Modify linking type" 2020-07-17 RCSB Z4S "Modify atom id" 2020-07-17 RCSB Z4S "Modify component atom id" 2020-07-17 RCSB ##