data_8B9 # _chem_comp.id 8B9 _chem_comp.name "2-acetamido-2,4-dideoxy-alpha-D-xylo-hexopyranose" _chem_comp.type "D-saccharide, alpha linking" _chem_comp.pdbx_type ATOMS _chem_comp.formula "C8 H15 N O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ;N-[(2S,3R,4S,6S)-6-(hydroxymethyl)-2,4-bis(oxidanyl)oxan-3-yl]ethanamide; 2-acetamido-2,4-dideoxy-alpha-D-xylo-hexose; 2-acetamido-2,4-dideoxy-D-xylo-hexose; 2-acetamido-2,4-dideoxy-xylo-hexose ; _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-06-02 _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 205.208 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 8B9 _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 5XO2 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # # 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 8B9 "N-[(2S,3R,4S,6S)-6-(hydroxymethyl)-2,4-bis(oxidanyl)oxan-3-yl]ethanamide" PDB ? 2 8B9 "2-acetamido-2,4-dideoxy-alpha-D-xylo-hexose" PDB ? 3 8B9 "2-acetamido-2,4-dideoxy-D-xylo-hexose" PDB ? 4 8B9 "2-acetamido-2,4-dideoxy-xylo-hexose" 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 8B9 C1 C1 C 0 1 N N S 23.549 10.895 12.811 0.069 1.036 0.107 C1 8B9 1 8B9 C2 C2 C 0 1 N N R 24.849 11.433 13.436 -0.701 -0.250 -0.207 C2 8B9 2 8B9 C3 C3 C 0 1 N N S 25.914 10.330 13.376 0.055 -1.444 0.384 C3 8B9 3 8B9 C4 C4 C 0 1 N N N 25.402 9.095 14.115 1.478 -1.465 -0.182 C4 8B9 4 8B9 C5 C5 C 0 1 N N S 24.043 8.654 13.544 2.163 -0.132 0.130 C5 8B9 5 8B9 C6 C6 C 0 1 N N N 23.437 7.540 14.379 3.564 -0.122 -0.484 C6 8B9 6 8B9 C7 C7 C 0 1 N N N 25.470 13.766 13.360 -3.039 0.432 -0.288 C7 8B9 7 8B9 C8 C8 C 0 1 N N N 25.742 14.992 12.502 -4.416 0.508 0.319 C8 8B9 8 8B9 O3 O3 O 0 1 N N N 27.121 10.775 13.968 -0.617 -2.655 0.034 O3 8B9 9 8B9 O6 O6 O 0 1 N N N 24.462 6.576 14.713 4.246 1.073 -0.097 O6 8B9 10 8B9 O7 O7 O 0 1 N N N 25.405 13.875 14.592 -2.829 0.916 -1.380 O7 8B9 11 8B9 N2 N2 N 0 1 N N N 25.309 12.607 12.719 -2.039 -0.175 0.383 N2 8B9 12 8B9 O5 O O 0 1 N N N 23.100 9.754 13.561 1.393 0.938 -0.421 O5 8B9 13 8B9 O1 O1 O 0 1 N Y N 23.750 10.671 11.453 0.132 1.221 1.522 O1 8B9 14 8B9 H1 H1 H 0 1 N N N 22.795 11.688 12.924 -0.442 1.885 -0.348 H1 8B9 15 8B9 H2 H2 H 0 1 N N N 24.658 11.686 14.489 -0.784 -0.370 -1.287 H2 8B9 16 8B9 H3 H3 H 0 1 N N N 26.084 10.064 12.322 0.094 -1.349 1.470 H3 8B9 17 8B9 H4 H4 H 0 1 N N N 26.127 8.276 13.998 2.040 -2.279 0.275 H4 8B9 18 8B9 H5A H5 H 0 1 N N N 25.287 9.333 15.183 1.438 -1.611 -1.262 H5A 8B9 19 8B9 H5 H6 H 0 1 N N N 24.188 8.296 12.514 2.239 -0.006 1.210 H5 8B9 20 8B9 H61 H7 H 0 1 N N N 23.016 7.962 15.303 4.122 -0.989 -0.131 H61 8B9 21 8B9 H62 H8 H 0 1 N N N 22.640 7.044 13.806 3.484 -0.159 -1.571 H62 8B9 22 8B9 H81 H9 H 0 1 N N N 25.852 15.875 13.148 -4.993 -0.367 0.021 H81 8B9 23 8B9 H82 H10 H 0 1 N N N 26.668 14.840 11.929 -4.333 0.537 1.405 H82 8B9 24 8B9 H83 H11 H 0 1 N N N 24.903 15.147 11.808 -4.918 1.410 -0.032 H83 8B9 25 8B9 HO3 H12 H 0 1 N Y N 27.770 10.083 13.924 -0.192 -3.454 0.376 HO3 8B9 26 8B9 HO6 H13 H 0 1 N Y N 24.083 5.879 15.235 5.142 1.147 -0.451 HO6 8B9 27 8B9 HN2 H14 H 0 1 N N N 25.506 12.547 11.740 -2.207 -0.563 1.256 HN2 8B9 28 8B9 HO1 H15 H 0 1 N N N 22.949 10.339 11.064 0.606 2.019 1.794 HO1 8B9 29 # # 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 8B9 C8 C7 SING N N 1 8B9 N2 C7 SING N N 2 8B9 N2 C2 SING N N 3 8B9 C1 C2 SING N N 4 8B9 C1 O5 SING N N 5 8B9 C7 O7 DOUB N N 6 8B9 C3 C2 SING N N 7 8B9 C3 O3 SING N N 8 8B9 C3 C4 SING N N 9 8B9 C5 O5 SING N N 10 8B9 C5 C4 SING N N 11 8B9 C5 C6 SING N N 12 8B9 C6 O6 SING N N 13 8B9 C1 O1 SING N N 14 8B9 C1 H1 SING N N 15 8B9 C2 H2 SING N N 16 8B9 C3 H3 SING N N 17 8B9 C4 H4 SING N N 18 8B9 C4 H5A SING N N 19 8B9 C5 H5 SING N N 20 8B9 C6 H61 SING N N 21 8B9 C6 H62 SING N N 22 8B9 C8 H81 SING N N 23 8B9 C8 H82 SING N N 24 8B9 C8 H83 SING N N 25 8B9 O3 HO3 SING N N 26 8B9 O6 HO6 SING N N 27 8B9 N2 HN2 SING N N 28 8B9 O1 HO1 SING N N 29 # # 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 8B9 InChI InChI 1.03 "InChI=1S/C8H15NO5/c1-4(11)9-7-6(12)2-5(3-10)14-8(7)13/h5-8,10,12-13H,2-3H2,1H3,(H,9,11)/t5-,6-,7+,8-/m0/s1" 8B9 InChIKey InChI 1.03 LLRSBEXKLNOWPS-HSNKUXOKSA-N 8B9 SMILES_CANONICAL CACTVS 3.385 "CC(=O)N[C@@H]1[C@@H](O)C[C@@H](CO)O[C@@H]1O" 8B9 SMILES CACTVS 3.385 "CC(=O)N[CH]1[CH](O)C[CH](CO)O[CH]1O" 8B9 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(=O)N[C@@H]1[C@H](C[C@H](O[C@@H]1O)CO)O" 8B9 SMILES "OpenEye OEToolkits" 2.0.6 "CC(=O)NC1C(CC(OC1O)CO)O" # _pdbx_chem_comp_identifier.comp_id 8B9 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "~{N}-[(2~{S},3~{R},4~{S},6~{S})-6-(hydroxymethyl)-2,4-bis(oxidanyl)oxan-3-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 8B9 "CARBOHYDRATE ISOMER" D PDB ? 8B9 "CARBOHYDRATE RING" pyranose PDB ? 8B9 "CARBOHYDRATE ANOMER" alpha PDB ? 8B9 "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 8B9 "Create component" 2017-06-02 PDBJ 8B9 "Initial release" 2017-10-25 RCSB 8B9 "Other modification" 2020-07-03 RCSB 8B9 "Modify name" 2020-07-17 RCSB 8B9 "Modify synonyms" 2020-07-17 RCSB 8B9 "Modify linking type" 2020-07-17 RCSB 8B9 "Modify atom id" 2020-07-17 RCSB 8B9 "Modify component atom id" 2020-07-17 RCSB 8B9 "Modify leaving atom flag" 2020-07-17 RCSB ##