data_B6D # _chem_comp.id B6D _chem_comp.name "2,4-bisacetamido-2,4,6-trideoxy-beta-D-glucopyranose" _chem_comp.type "D-saccharide, beta linking" _chem_comp.pdbx_type ATOMS _chem_comp.formula "C10 H18 N2 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ;2,4-bis(acetylamino)-2,4,6-trideoxy-beta-D-glucopyranose; 2,4-diacetamido-2,4,6-trideoxy-beta-D-glucopyranose; bacillosamine; 2,4-bisacetamido-2,4,6-trideoxy-beta-D-glucose; 2,4-bisacetamido-2,4,6-trideoxy-D-glucose; 2,4-bisacetamido-2,4,6-trideoxy-glucose ; _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-05-01 _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 246.260 _chem_comp.one_letter_code ? _chem_comp.three_letter_code B6D _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 2K33 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # # 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 B6D C1 C1 C 0 1 N N R -19.700 3.931 12.813 1.190 1.303 -0.511 C1 B6D 1 B6D N2 N2 N 0 1 N N N -18.938 1.957 14.068 2.431 -0.805 -0.439 N2 B6D 2 B6D C3 C3 C 0 1 N N S -19.032 1.842 11.573 -0.015 -0.881 -0.406 C3 B6D 3 B6D C4 C4 C 0 1 N N S -19.836 2.326 10.353 -1.262 -0.114 0.047 C4 B6D 4 B6D C5 C5 C 0 1 N N R -19.924 3.866 10.326 -1.209 1.309 -0.516 C5 B6D 5 B6D C6 C6 C 0 1 N N N -20.861 4.414 9.251 -2.420 2.100 -0.019 C6 B6D 6 B6D C7 C7 C 0 1 N N N -19.448 1.954 15.345 3.606 -0.654 0.205 C7 B6D 7 B6D C8 C8 C 0 1 N N N -18.443 1.609 16.471 4.838 -1.358 -0.301 C8 B6D 8 B6D C9 C9 C 0 1 N N N -17.697 1.765 7.184 -4.870 -1.340 -0.315 C9 B6D 9 B6D C2 C2 C 0 1 N N R -19.671 2.392 12.870 1.233 -0.120 0.053 C2 B6D 10 B6D O7 O7 O 0 1 N N N -20.615 2.179 15.609 3.671 0.050 1.191 O7 B6D 11 B6D N4 N4 N 0 1 N N N -19.232 1.836 9.107 -2.461 -0.793 -0.448 N4 B6D 12 B6D C10 C10 C 0 1 N N N -18.067 2.326 8.571 -3.636 -0.641 0.195 C10 B6D 13 B6D O10 O10 O 0 1 N N N -17.344 3.129 9.135 -3.700 0.059 1.183 O10 B6D 14 B6D O5 O5 O 0 1 N N N -20.463 4.349 11.620 -0.009 1.949 -0.077 O5 B6D 15 B6D O3 O3 O 0 1 N N N -19.060 0.368 11.598 -0.020 -2.186 0.176 O3 B6D 16 B6D H2 H2 H 0 1 N N N -20.694 1.994 12.939 1.256 -0.080 1.142 H2 B6D 17 B6D H1 H1 H 0 1 N N N -18.677 4.329 12.749 1.208 1.263 -1.600 H1 B6D 18 B6D H3 H3 H 0 1 N N N -17.994 2.200 11.505 -0.012 -0.965 -1.492 H3 B6D 19 B6D HN2 HN2 H 0 1 N N N -17.998 1.639 13.945 2.379 -1.367 -1.227 HN2 B6D 20 B6D H5 H5 H 0 1 N N N -18.902 4.215 10.119 -1.222 1.269 -1.605 H5 B6D 21 B6D H81 H8 H 0 1 N N N -17.431 1.527 16.048 5.356 -0.717 -1.015 H81 B6D 22 B6D H83 H8A H 0 1 N N N -18.725 0.652 16.933 5.501 -1.577 0.537 H83 B6D 23 B6D H82 H8B H 0 1 N N N -18.459 2.403 17.232 4.550 -2.289 -0.790 H82 B6D 24 B6D H4 H4 H 0 1 N N N -20.854 1.919 10.438 -1.289 -0.074 1.136 H4 B6D 25 B6D HN4 HN4 H 0 1 N N N -19.699 1.099 8.618 -2.410 -1.353 -1.239 HN4 B6D 26 B6D H9 H9 H 0 1 N N N -16.737 1.232 7.249 -5.630 -0.600 -0.565 H9 B6D 27 B6D H9A H9A H 0 1 N N N -17.609 2.593 6.465 -4.619 -1.918 -1.204 H9A B6D 28 B6D H9B H9B H 0 1 N N N -18.481 1.070 6.849 -5.254 -2.008 0.456 H9B B6D 29 B6D H62 H6 H 0 1 N N N -20.483 5.384 8.895 -2.382 3.113 -0.420 H62 B6D 30 B6D H6A H6A H 0 1 N N N -20.907 3.707 8.410 -3.335 1.611 -0.353 H6A B6D 31 B6D H61 H6B H 0 1 N N N -21.868 4.546 9.674 -2.406 2.139 1.071 H61 B6D 32 B6D O1 O51 O 0 1 N Y N -20.317 4.438 13.999 2.323 2.036 -0.041 O1 B6D 33 B6D HO3 HO3 H 0 1 N Y N -19.066 0.036 10.708 0.746 -2.726 -0.064 HO3 B6D 34 B6D HO1 H18 H 0 1 N Y N -19.659 4.550 14.675 2.361 2.948 -0.360 HO1 B6D 35 # # 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 B6D C1 C2 SING N N 1 B6D C1 O1 SING N N 2 B6D N2 C7 SING N N 3 B6D C3 O3 SING N N 4 B6D C3 C2 SING N N 5 B6D C4 C3 SING N N 6 B6D C4 H4 SING N N 7 B6D C5 C4 SING N N 8 B6D C5 O5 SING N N 9 B6D C6 C5 SING N N 10 B6D C6 H61 SING N N 11 B6D C7 O7 DOUB N N 12 B6D C7 C8 SING N N 13 B6D C8 H81 SING N N 14 B6D C8 H82 SING N N 15 B6D C9 H9A SING N N 16 B6D C9 C10 SING N N 17 B6D C2 N2 SING N N 18 B6D C2 H2 SING N N 19 B6D N4 C4 SING N N 20 B6D C10 N4 SING N N 21 B6D C10 O10 DOUB N N 22 B6D O5 C1 SING N N 23 B6D O3 HO3 SING N N 24 B6D H1 C1 SING N N 25 B6D H3 C3 SING N N 26 B6D HN2 N2 SING N N 27 B6D H5 C5 SING N N 28 B6D H83 C8 SING N N 29 B6D HN4 N4 SING N N 30 B6D H9 C9 SING N N 31 B6D H9B C9 SING N N 32 B6D H62 C6 SING N N 33 B6D H6A C6 SING N N 34 B6D O1 HO1 SING N N 35 # # 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 B6D SMILES ACDLabs 10.04 "O=C(NC1C(OC(O)C(NC(=O)C)C1O)C)C" B6D SMILES_CANONICAL CACTVS 3.341 "C[C@H]1O[C@@H](O)[C@H](NC(C)=O)[C@@H](O)[C@@H]1NC(C)=O" B6D SMILES CACTVS 3.341 "C[CH]1O[CH](O)[CH](NC(C)=O)[CH](O)[CH]1NC(C)=O" B6D SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)NC(=O)C)O)NC(=O)C" B6D SMILES "OpenEye OEToolkits" 1.5.0 "CC1C(C(C(C(O1)O)NC(=O)C)O)NC(=O)C" B6D InChI InChI 1.03 "InChI=1S/C10H18N2O5/c1-4-7(11-5(2)13)9(15)8(10(16)17-4)12-6(3)14/h4,7-10,15-16H,1-3H3,(H,11,13)(H,12,14)/t4-,7-,8-,9+,10-/m1/s1" B6D InChIKey InChI 1.03 NRXWTRNYICXMBF-DAJIKZSHSA-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 B6D "SYSTEMATIC NAME" ACDLabs 10.04 "2,4-bis(acetylamino)-2,4,6-trideoxy-beta-D-glucopyranose" B6D "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "N-[(2R,3R,4S,5S,6R)-5-acetamido-2,4-dihydroxy-6-methyl-oxan-3-yl]ethanamide" B6D "IUPAC CARBOHYDRATE SYMBOL" PDB-CARE 1.0 b-D-6-deoxy-GlcpNAc4NAc # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site B6D "Create component" 2008-05-01 RCSB B6D "Modify descriptor" 2011-06-04 RCSB B6D "Modify synonyms" 2020-05-26 PDBE B6D "Other modification" 2020-07-03 RCSB B6D "Modify name" 2020-07-17 RCSB B6D "Modify synonyms" 2020-07-17 RCSB B6D "Modify linking type" 2020-07-17 RCSB B6D "Modify atom id" 2020-07-17 RCSB B6D "Modify component atom id" 2020-07-17 RCSB B6D "Modify leaving atom flag" 2020-07-17 RCSB # # 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 B6D "CARBOHYDRATE ISOMER" D PDB ? B6D "CARBOHYDRATE RING" pyranose PDB ? B6D "CARBOHYDRATE ANOMER" beta PDB ? B6D "CARBOHYDRATE PRIMARY CARBONYL GROUP" aldose PDB ? # # 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 B6D "2,4-bis(acetylamino)-2,4,6-trideoxy-beta-D-glucopyranose" PDB ? 2 B6D "2,4-diacetamido-2,4,6-trideoxy-beta-D-glucopyranose" PDB ? 3 B6D bacillosamine PDB ? 4 B6D "2,4-bisacetamido-2,4,6-trideoxy-beta-D-glucose" PDB ? 5 B6D "2,4-bisacetamido-2,4,6-trideoxy-D-glucose" PDB ? 6 B6D "2,4-bisacetamido-2,4,6-trideoxy-glucose" PDB ? ##