data_HSQ # _chem_comp.id HSQ _chem_comp.name 2-acetylamino-2-deoxy-alpha-L-idopyranose _chem_comp.type "L-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-L-idosamine; 2-acetylamino-2-deoxy-alpha-L-idose; 2-acetylamino-2-deoxy-L-idose; 2-acetylamino-2-deoxy-idose; 2-(acetylamino)-2-deoxy-alpha-L-idopyranose ; _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-01-16 _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 HSQ _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 HSQ N-acetyl-alpha-L-idosamine PDB ? 2 HSQ 2-acetylamino-2-deoxy-alpha-L-idose PDB ? 3 HSQ 2-acetylamino-2-deoxy-L-idose PDB ? 4 HSQ 2-acetylamino-2-deoxy-idose PDB ? 5 HSQ "2-(acetylamino)-2-deoxy-alpha-L-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 HSQ C1 C1 C 0 1 N N R 32.671 -25.157 8.429 0.327 1.008 1.256 C1 HSQ 1 HSQ C2 C2 C 0 1 N N R 31.219 -25.584 8.257 -0.852 0.860 0.292 C2 HSQ 2 HSQ C3 C3 C 0 1 N N R 30.613 -26.275 9.496 -0.322 0.789 -1.144 C3 HSQ 3 HSQ C4 C4 C 0 1 N N S 31.538 -26.547 10.695 0.668 -0.374 -1.254 C4 HSQ 4 HSQ C5 C5 C 0 1 N N S 32.826 -25.715 10.720 1.789 -0.178 -0.229 C5 HSQ 5 HSQ C6 C6 C 0 1 N N N 33.163 -25.079 12.069 2.751 -1.367 -0.292 C6 HSQ 6 HSQ C7 C7 C 0 1 N N N 29.270 -24.418 7.292 -2.893 -0.472 0.282 C7 HSQ 7 HSQ C8 C8 C 0 1 N N N 28.047 -24.750 8.111 -3.649 -1.735 0.603 C8 HSQ 8 HSQ N2 N2 N 0 1 N N N 30.442 -24.387 7.941 -1.588 -0.368 0.603 N2 HSQ 9 HSQ O3 O3 O 0 1 N N N 30.035 -27.507 9.100 0.339 2.013 -1.470 O3 HSQ 10 HSQ O4 O4 O 0 1 N N N 30.807 -26.392 11.893 -0.009 -1.605 -0.990 O4 HSQ 11 HSQ O5 O5 O 0 1 N N N 32.777 -24.687 9.759 1.225 -0.090 1.081 O5 HSQ 12 HSQ O6 O6 O 0 1 N N N 34.432 -24.463 11.958 3.858 -1.130 0.580 O6 HSQ 13 HSQ O7 O7 O 0 1 N N N 29.172 -24.171 6.082 -3.458 0.451 -0.265 O7 HSQ 14 HSQ O1 O61 O 0 1 N Y N 33.545 -26.270 8.222 1.013 2.233 0.986 O1 HSQ 15 HSQ H1 H1 H 0 1 N N N 32.956 -24.383 7.701 -0.041 1.016 2.282 H1 HSQ 16 HSQ H2 H2 H 0 1 N N N 31.186 -26.333 7.452 -1.516 1.719 0.393 H2 HSQ 17 HSQ H3 H3 H 0 1 N N N 29.889 -25.536 9.871 -1.153 0.627 -1.831 H3 HSQ 18 HSQ H4 H4 H 0 1 N N N 31.887 -27.585 10.588 1.092 -0.398 -2.257 H4 HSQ 19 HSQ H5 H5 H 0 1 N N N 33.618 -26.445 10.498 2.331 0.740 -0.455 H5 HSQ 20 HSQ H61 H6 H 0 1 N N N 32.403 -24.328 12.330 2.230 -2.272 0.021 H61 HSQ 21 HSQ H62 H6A H 0 1 N N N 33.188 -25.851 12.852 3.112 -1.489 -1.313 H62 HSQ 22 HSQ H81 H8 H 0 1 N N N 27.156 -24.726 7.467 -4.089 -1.653 1.597 H81 HSQ 23 HSQ H82 H8A H 0 1 N N N 28.158 -25.755 8.545 -4.441 -1.882 -0.133 H82 HSQ 24 HSQ H83 H8B H 0 1 N N N 27.935 -24.012 8.919 -2.967 -2.585 0.576 H83 HSQ 25 HSQ HN2 HN2 H 0 1 N N N 30.804 -23.499 8.224 -1.136 -1.107 1.041 HN2 HSQ 26 HSQ HO3 HO3 H 0 1 N Y N 29.659 -27.939 9.858 0.700 2.037 -2.367 HO3 HSQ 27 HSQ HO4 HO4 H 0 1 N Y N 31.376 -26.559 12.635 0.559 -2.386 -1.043 HO4 HSQ 28 HSQ HO6 HO6 H 0 1 N Y N 34.663 -24.060 12.787 4.510 -1.844 0.591 HO6 HSQ 29 HSQ HO1 H15 H 0 1 N Y N 33.463 -26.575 7.326 1.774 2.392 1.560 HO1 HSQ 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 HSQ C1 O5 SING N N 1 HSQ C1 O1 SING N N 2 HSQ C1 H1 SING N N 3 HSQ C2 C1 SING N N 4 HSQ C2 C3 SING N N 5 HSQ C2 H2 SING N N 6 HSQ C3 C4 SING N N 7 HSQ C3 H3 SING N N 8 HSQ C4 C5 SING N N 9 HSQ C4 O4 SING N N 10 HSQ C4 H4 SING N N 11 HSQ C5 C6 SING N N 12 HSQ C5 H5 SING N N 13 HSQ C6 H61 SING N N 14 HSQ C6 H62 SING N N 15 HSQ C7 N2 SING N N 16 HSQ C7 C8 SING N N 17 HSQ C8 H81 SING N N 18 HSQ C8 H82 SING N N 19 HSQ C8 H83 SING N N 20 HSQ N2 C2 SING N N 21 HSQ N2 HN2 SING N N 22 HSQ O3 C3 SING N N 23 HSQ O3 HO3 SING N N 24 HSQ O4 HO4 SING N N 25 HSQ O5 C5 SING N N 26 HSQ O6 C6 SING N N 27 HSQ O6 HO6 SING N N 28 HSQ O7 C7 DOUB N N 29 HSQ O1 HO1 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 HSQ SMILES ACDLabs 12.01 "O=C(NC1C(O)C(O)C(OC1O)CO)C" HSQ SMILES_CANONICAL CACTVS 3.370 "CC(=O)N[C@H]1[C@H](O)O[C@@H](CO)[C@@H](O)[C@@H]1O" HSQ SMILES CACTVS 3.370 "CC(=O)N[CH]1[CH](O)O[CH](CO)[CH](O)[CH]1O" HSQ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CC(=O)N[C@@H]1[C@H]([C@@H]([C@@H](O[C@H]1O)CO)O)O" HSQ SMILES "OpenEye OEToolkits" 1.7.0 "CC(=O)NC1C(C(C(OC1O)CO)O)O" HSQ 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+/m0/s1" HSQ InChIKey InChI 1.03 OVRNDRQMDRJTHS-SLBCVNJHSA-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 HSQ "SYSTEMATIC NAME" ACDLabs 12.01 "2-(acetylamino)-2-deoxy-alpha-L-idopyranose" HSQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "N-[(2R,3R,4R,5S,6S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]ethanamide" HSQ "CONDENSED IUPAC CARBOHYDRATE SYMBOL" GMML 1.0 LIdopNAca HSQ "COMMON NAME" GMML 1.0 N-acetyl-a-L-idopyranosamine HSQ "IUPAC CARBOHYDRATE SYMBOL" PDB-CARE 1.0 a-L-IdopNAc HSQ "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 HSQ "CARBOHYDRATE ISOMER" L PDB ? HSQ "CARBOHYDRATE RING" pyranose PDB ? HSQ "CARBOHYDRATE ANOMER" alpha PDB ? HSQ "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 HSQ "Create component" 2009-01-16 RCSB HSQ "Modify leaving atom flag" 2011-02-01 RCSB HSQ "Modify descriptor" 2011-06-04 RCSB HSQ "Other modification" 2020-03-06 RCSB HSQ "Other modification" 2020-07-03 RCSB HSQ "Modify name" 2020-07-17 RCSB HSQ "Modify synonyms" 2020-07-17 RCSB HSQ "Modify atom id" 2020-07-17 RCSB HSQ "Modify component atom id" 2020-07-17 RCSB ##