data_LXB # _chem_comp.id LXB _chem_comp.name 2-acetamido-2-deoxy-beta-D-gulopyranose _chem_comp.type "D-saccharide, beta linking" _chem_comp.pdbx_type ATOMS _chem_comp.formula "C8 H15 N O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ;N-acetyl-beta-D-gulosamine; 2-acetamido-2-deoxy-beta-D-gulose; 2-acetamido-2-deoxy-D-gulose; 2-acetamido-2-deoxy-gulose; 2-(acetylamino)-2-deoxy-beta-D-gulopyranose ; _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-07-23 _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 221.208 _chem_comp.one_letter_code ? _chem_comp.three_letter_code LXB _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 3D12 _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 LXB N-acetyl-beta-D-gulosamine PDB ? 2 LXB 2-acetamido-2-deoxy-beta-D-gulose PDB ? 3 LXB 2-acetamido-2-deoxy-D-gulose PDB ? 4 LXB 2-acetamido-2-deoxy-gulose PDB ? 5 LXB "2-(acetylamino)-2-deoxy-beta-D-gulopyranose" 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 LXB O1 O1 O 0 1 N Y N 43.818 -59.203 -29.716 -0.891 -2.048 -0.244 O1 LXB 1 LXB C1 C1 C 0 1 N N R 42.575 -59.751 -30.190 -0.136 -0.867 -0.520 C1 LXB 2 LXB C2 C2 C 0 1 N N R 41.685 -59.516 -28.981 -0.774 0.327 0.196 C2 LXB 3 LXB C3 C3 C 0 1 N N S 40.249 -60.062 -29.234 0.075 1.577 -0.056 C3 LXB 4 LXB C4 C4 C 0 1 N N R 39.820 -60.273 -30.778 1.507 1.312 0.419 C4 LXB 5 LXB C5 C5 C 0 1 N N R 40.900 -59.761 -31.880 2.057 0.080 -0.306 C5 LXB 6 LXB C6 C6 C 0 1 N N N 40.252 -58.958 -33.078 3.466 -0.226 0.207 C6 LXB 7 LXB C7 C7 C 0 1 N N N 42.462 -59.470 -26.469 -3.163 -0.153 0.189 C7 LXB 8 LXB C8 C8 C 0 1 N N N 42.852 -60.296 -25.229 -4.555 0.068 -0.343 C8 LXB 9 LXB N2 N2 N 0 1 N N N 42.266 -60.166 -27.778 -2.127 0.542 -0.322 N2 LXB 10 LXB O3 O3 O 0 1 N N N 40.070 -61.315 -28.540 0.082 1.876 -1.453 O3 LXB 11 LXB O4 O4 O 0 1 N N N 38.564 -59.541 -30.965 1.507 1.078 1.828 O4 LXB 12 LXB O5 O5 O 0 1 N N N 42.073 -59.080 -31.346 1.204 -1.038 -0.055 O5 LXB 13 LXB O6 O6 O 0 1 N N N 39.033 -58.284 -32.691 4.024 -1.303 -0.550 O6 LXB 14 LXB O7 O7 O 0 1 N N N 42.498 -58.277 -26.389 -2.974 -0.956 1.078 O7 LXB 15 LXB HO1 HO1 H 0 1 N Y N 44.411 -59.082 -30.448 -0.544 -2.845 -0.667 HO1 LXB 16 LXB H1 H1 H 0 1 N N N 42.651 -60.798 -30.518 -0.127 -0.684 -1.595 H1 LXB 17 LXB H2 H2 H 0 1 N N N 41.622 -58.431 -28.810 -0.821 0.127 1.266 H2 LXB 18 LXB H3 H3 H 0 1 N N N 39.594 -59.266 -28.851 -0.343 2.419 0.495 H3 LXB 19 LXB H4 H4 H 0 1 N N N 39.737 -61.356 -30.950 2.131 2.176 0.193 H4 LXB 20 LXB H5 H5 H 0 1 N N N 41.286 -60.706 -32.290 2.095 0.276 -1.378 H5 LXB 21 LXB H61 H6 H 0 1 N N N 40.974 -58.204 -33.424 4.093 0.658 0.097 H61 LXB 22 LXB H62 H6A H 0 1 N N N 40.003 -59.678 -33.872 3.416 -0.509 1.258 H62 LXB 23 LXB H81 H8 H 0 1 N N N 42.945 -61.356 -25.508 -5.254 -0.577 0.188 H81 LXB 24 LXB H82 H8A H 0 1 N N N 43.814 -59.935 -24.836 -4.839 1.110 -0.197 H82 LXB 25 LXB H83 H8B H 0 1 N N N 42.076 -60.187 -24.457 -4.579 -0.168 -1.407 H83 LXB 26 LXB HN2 HN2 H 0 1 N N N 42.542 -61.125 -27.848 -2.278 1.184 -1.033 HN2 LXB 27 LXB HO3 HO3 H 0 1 N Y N 40.031 -62.024 -29.171 0.602 2.658 -1.685 HO3 LXB 28 LXB HO4 HO4 H 0 1 N Y N 38.160 -59.383 -30.120 2.384 0.902 2.198 HO4 LXB 29 LXB HO6 HO6 H 0 1 N Y N 39.037 -58.136 -31.753 4.918 -1.551 -0.279 HO6 LXB 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 LXB C1 O1 SING N N 1 LXB O1 HO1 SING N N 2 LXB O5 C1 SING N N 3 LXB C1 C2 SING N N 4 LXB C1 H1 SING N N 5 LXB C3 C2 SING N N 6 LXB C2 N2 SING N N 7 LXB C2 H2 SING N N 8 LXB C4 C3 SING N N 9 LXB C3 O3 SING N N 10 LXB C3 H3 SING N N 11 LXB C5 C4 SING N N 12 LXB O4 C4 SING N N 13 LXB C4 H4 SING N N 14 LXB C6 C5 SING N N 15 LXB C5 O5 SING N N 16 LXB C5 H5 SING N N 17 LXB C6 O6 SING N N 18 LXB C6 H61 SING N N 19 LXB C6 H62 SING N N 20 LXB N2 C7 SING N N 21 LXB C7 O7 DOUB N N 22 LXB C7 C8 SING N N 23 LXB C8 H81 SING N N 24 LXB C8 H82 SING N N 25 LXB C8 H83 SING N N 26 LXB N2 HN2 SING N N 27 LXB O3 HO3 SING N N 28 LXB O4 HO4 SING N N 29 LXB 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 LXB SMILES ACDLabs 10.04 "O=C(NC1C(O)C(O)C(OC1O)CO)C" LXB SMILES_CANONICAL CACTVS 3.341 "CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@H](O)[C@H]1O" LXB SMILES CACTVS 3.341 "CC(=O)N[CH]1[CH](O)O[CH](CO)[CH](O)[CH]1O" LXB SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(=O)N[C@@H]1[C@@H]([C@H]([C@H](O[C@H]1O)CO)O)O" LXB SMILES "OpenEye OEToolkits" 1.5.0 "CC(=O)NC1C(C(C(OC1O)CO)O)O" LXB InChI InChI 1.03 "InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6+,7+,8-/m1/s1" LXB InChIKey InChI 1.03 OVRNDRQMDRJTHS-QQGCVABSSA-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 LXB "SYSTEMATIC NAME" ACDLabs 10.04 "2-(acetylamino)-2-deoxy-beta-D-gulopyranose" LXB "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "N-[(2R,3R,4S,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]ethanamide" LXB "CONDENSED IUPAC CARBOHYDRATE SYMBOL" GMML 1.0 DGulpNAcb LXB "COMMON NAME" GMML 1.0 N-acetyl-b-D-gulopyranosamine LXB "IUPAC CARBOHYDRATE SYMBOL" PDB-CARE 1.0 b-D-GulpNAc LXB "SNFG CARBOHYDRATE SYMBOL" GMML 1.0 GulNAc # # 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 LXB "CARBOHYDRATE ISOMER" D PDB ? LXB "CARBOHYDRATE RING" pyranose PDB ? LXB "CARBOHYDRATE ANOMER" beta PDB ? LXB "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 LXB "Create component" 2008-07-23 RCSB LXB "Modify descriptor" 2011-06-04 RCSB LXB "Other modification" 2019-08-12 RCSB LXB "Other modification" 2019-12-19 RCSB LXB "Other modification" 2020-07-03 RCSB LXB "Modify name" 2020-07-17 RCSB LXB "Modify synonyms" 2020-07-17 RCSB LXB "Modify atom id" 2020-07-17 RCSB LXB "Modify component atom id" 2020-07-17 RCSB ##