data_LXZ # _chem_comp.id LXZ _chem_comp.name 2-acetamido-2-deoxy-alpha-D-idopyranose _chem_comp.type "D-saccharide, alpha 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-alpha-D-idosamine; 2-acetamido-2-deoxy-alpha-D-idose; 2-acetamido-2-deoxy-D-idose; 2-acetamido-2-deoxy-idose; 2-(acetylamino)-2-deoxy-alpha-D-idopyranose ; _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-07-09 _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 LXZ _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 LXZ N-acetyl-alpha-D-idosamine PDB ? 2 LXZ 2-acetamido-2-deoxy-alpha-D-idose PDB ? 3 LXZ 2-acetamido-2-deoxy-D-idose PDB ? 4 LXZ 2-acetamido-2-deoxy-idose PDB ? 5 LXZ "2-(acetylamino)-2-deoxy-alpha-D-idopyranose" 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 LXZ O1 O1 O 0 1 N Y N 32.671 -98.106 -84.946 1.013 2.233 -0.985 O1 LXZ 1 LXZ C1 C1 C 0 1 N N S 31.307 -96.966 -84.775 0.327 1.008 -1.256 C1 LXZ 2 LXZ C2 C2 C 0 1 N N S 31.261 -95.816 -85.768 -0.853 0.860 -0.292 C2 LXZ 3 LXZ C3 C3 C 0 1 N N S 29.860 -95.156 -85.734 -0.323 0.789 1.144 C3 LXZ 4 LXZ C4 C4 C 0 1 N N R 29.452 -94.754 -84.219 0.668 -0.375 1.254 C4 LXZ 5 LXZ C5 C5 C 0 1 N N R 30.117 -95.662 -83.048 1.789 -0.178 0.229 C5 LXZ 6 LXZ C6 C6 C 0 1 N N N 29.060 -96.561 -82.318 2.751 -1.367 0.292 C6 LXZ 7 LXZ C7 C7 C 0 1 N N N 30.779 -97.070 -88.026 -2.893 -0.472 -0.282 C7 LXZ 8 LXZ C8 C8 C 0 1 N N N 31.118 -97.260 -89.524 -3.649 -1.735 -0.603 C8 LXZ 9 LXZ N2 N2 N 0 1 N N N 31.620 -96.183 -87.166 -1.588 -0.368 -0.603 N2 LXZ 10 LXZ O3 O3 O 0 1 N N N 29.938 -93.972 -86.575 0.339 2.012 1.470 O3 LXZ 11 LXZ O4 O4 O 0 1 N N N 27.988 -94.776 -84.108 -0.009 -1.605 0.990 O4 LXZ 12 LXZ O5 O5 O 0 1 N N N 31.217 -96.544 -83.412 1.225 -0.089 -1.081 O5 LXZ 13 LXZ O6 O6 O 0 1 N N N 28.151 -95.748 -81.553 3.858 -1.129 -0.580 O6 LXZ 14 LXZ O7 O7 O 0 1 N N N 29.886 -97.712 -87.549 -3.458 0.451 0.265 O7 LXZ 15 LXZ HO1 HO1 H 0 1 N Y N 32.802 -98.308 -85.865 1.774 2.393 -1.560 HO1 LXZ 16 LXZ H1 H1 H 0 1 N N N 30.401 -97.525 -85.051 -0.041 1.017 -2.282 H1 LXZ 17 LXZ H2 H2 H 0 1 N N N 32.038 -95.108 -85.445 -1.516 1.719 -0.393 H2 LXZ 18 LXZ H3 H3 H 0 1 N N N 29.089 -95.850 -86.100 -1.153 0.627 1.831 H3 LXZ 19 LXZ H4 H4 H 0 1 N N N 29.863 -93.748 -84.049 1.091 -0.399 2.258 H4 LXZ 20 LXZ H5 H5 H 0 1 N N N 30.535 -94.873 -82.405 2.331 0.740 0.455 H5 LXZ 21 LXZ H61 H6 H 0 1 N N N 28.491 -97.130 -83.068 3.112 -1.489 1.313 H61 LXZ 22 LXZ H62 H6A H 0 1 N N N 29.585 -97.247 -81.637 2.230 -2.272 -0.021 H62 LXZ 23 LXZ H81 H8 H 0 1 N N N 30.187 -97.305 -90.108 -4.683 -1.634 -0.271 H81 LXZ 24 LXZ H82 H8A H 0 1 N N N 31.728 -96.414 -89.872 -3.628 -1.908 -1.679 H82 LXZ 25 LXZ H83 H8B H 0 1 N N N 31.680 -98.197 -89.657 -3.184 -2.578 -0.091 H83 LXZ 26 LXZ HN2 HN2 H 0 1 N N N 32.468 -95.817 -87.549 -1.136 -1.107 -1.041 HN2 LXZ 27 LXZ HO3 HO3 H 0 1 N Y N 29.955 -93.195 -86.028 0.700 2.037 2.367 HO3 LXZ 28 LXZ HO4 HO4 H 0 1 N Y N 27.740 -94.781 -83.191 0.559 -2.386 1.043 HO4 LXZ 29 LXZ HO6 HO6 H 0 1 N Y N 28.527 -95.569 -80.699 4.510 -1.844 -0.591 HO6 LXZ 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 LXZ O1 C1 SING N N 1 LXZ O1 HO1 SING N N 2 LXZ C2 C1 SING N N 3 LXZ C1 O5 SING N N 4 LXZ C1 H1 SING N N 5 LXZ N2 C2 SING N N 6 LXZ C2 C3 SING N N 7 LXZ C2 H2 SING N N 8 LXZ O3 C3 SING N N 9 LXZ C3 C4 SING N N 10 LXZ C3 H3 SING N N 11 LXZ C4 O4 SING N N 12 LXZ C4 C5 SING N N 13 LXZ C4 H4 SING N N 14 LXZ O5 C5 SING N N 15 LXZ C5 C6 SING N N 16 LXZ C5 H5 SING N N 17 LXZ C6 O6 SING N N 18 LXZ C6 H61 SING N N 19 LXZ C6 H62 SING N N 20 LXZ C8 C7 SING N N 21 LXZ C7 O7 DOUB N N 22 LXZ C7 N2 SING N N 23 LXZ C8 H81 SING N N 24 LXZ C8 H82 SING N N 25 LXZ C8 H83 SING N N 26 LXZ N2 HN2 SING N N 27 LXZ O3 HO3 SING N N 28 LXZ O4 HO4 SING N N 29 LXZ 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 LXZ SMILES ACDLabs 10.04 "O=C(NC1C(O)C(O)C(OC1O)CO)C" LXZ SMILES_CANONICAL CACTVS 3.341 "CC(=O)N[C@@H]1[C@@H](O)O[C@H](CO)[C@H](O)[C@H]1O" LXZ SMILES CACTVS 3.341 "CC(=O)N[CH]1[CH](O)O[CH](CO)[CH](O)[CH]1O" LXZ 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" LXZ SMILES "OpenEye OEToolkits" 1.5.0 "CC(=O)NC1C(C(C(OC1O)CO)O)O" LXZ 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" LXZ InChIKey InChI 1.03 OVRNDRQMDRJTHS-LQOSVEJXSA-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 LXZ "SYSTEMATIC NAME" ACDLabs 10.04 "2-(acetylamino)-2-deoxy-alpha-D-idopyranose" LXZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "N-[(2S,3S,4S,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]ethanamide" LXZ "CONDENSED IUPAC CARBOHYDRATE SYMBOL" GMML 1.0 DIdopNAca LXZ "COMMON NAME" GMML 1.0 N-acetyl-a-D-idopyranosamine LXZ "IUPAC CARBOHYDRATE SYMBOL" PDB-CARE 1.0 a-D-IdopNAc LXZ "SNFG CARBOHYDRATE SYMBOL" GMML 1.0 IdoNAc # # 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 LXZ "CARBOHYDRATE ISOMER" D PDB ? LXZ "CARBOHYDRATE RING" pyranose PDB ? LXZ "CARBOHYDRATE ANOMER" alpha PDB ? LXZ "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 LXZ "Create component" 2008-07-09 RCSB LXZ "Modify descriptor" 2011-06-04 RCSB LXZ "Other modification" 2019-08-12 RCSB LXZ "Other modification" 2019-12-19 RCSB LXZ "Other modification" 2020-07-03 RCSB LXZ "Modify name" 2020-07-17 RCSB LXZ "Modify synonyms" 2020-07-17 RCSB LXZ "Modify atom id" 2020-07-17 RCSB LXZ "Modify component atom id" 2020-07-17 RCSB ##