data_DAG # _chem_comp.id DAG _chem_comp.name "4-amino-4,6-dideoxy-beta-D-glucopyranose" _chem_comp.type "D-saccharide, beta linking" _chem_comp.pdbx_type ATOMS _chem_comp.formula "C6 H13 N O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ;4,6-DIDEOXY-4-AMINO-BETA-D-GLUCOPYRANOSIDE; 4-amino-4,6-dideoxy-beta-D-glucose; 4-amino-4,6-dideoxy-D-glucose; 4-amino-4,6-dideoxy-glucose ; _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _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 163.172 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DAG _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code ? _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 DAG "4,6-DIDEOXY-4-AMINO-BETA-D-GLUCOPYRANOSIDE" PDB ? 2 DAG "4-amino-4,6-dideoxy-beta-D-glucose" PDB ? 3 DAG "4-amino-4,6-dideoxy-D-glucose" PDB ? 4 DAG "4-amino-4,6-dideoxy-glucose" 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 DAG C1 C1 C 0 1 N N R 2.139 8.399 -3.815 0.978 0.276 -1.111 C1 DAG 1 DAG C2 C2 C 0 1 N N R 1.600 9.364 -2.734 -0.457 -0.241 -1.218 C2 DAG 2 DAG C3 C3 C 0 1 N N S 0.319 8.800 -2.061 -1.242 0.203 0.020 C3 DAG 3 DAG C4 C4 C 0 1 N N S -0.685 8.271 -3.103 -0.478 -0.245 1.271 C4 DAG 4 DAG C5 C5 C 0 1 N N R 0.017 7.281 -4.048 0.959 0.273 1.190 C5 DAG 5 DAG C6 C6 C 0 1 N N N -0.921 6.749 -5.139 1.720 -0.139 2.451 C6 DAG 6 DAG O1 O1 O 0 1 N Y N 3.157 9.015 -4.596 1.708 -0.108 -2.278 O1 DAG 7 DAG O2 O2 O 0 1 N N N 2.610 9.539 -1.746 -1.072 0.292 -2.392 O2 DAG 8 DAG O3 O3 O 0 1 N N N -0.323 9.771 -1.226 -2.540 -0.394 0.007 O3 DAG 9 DAG N4 N4 N 0 1 N N N -1.898 7.753 -2.449 -1.131 0.299 2.469 N4 DAG 10 DAG O5 O5 O 0 1 N N N 1.080 7.983 -4.670 1.606 -0.275 0.044 O5 DAG 11 DAG H1 H1 H 0 1 N N N 2.579 7.549 -3.309 0.966 1.363 -1.033 H1 DAG 12 DAG H2 H2 H 0 1 N N N 1.354 10.316 -3.209 -0.450 -1.330 -1.273 H2 DAG 13 DAG H3 H3 H 0 1 N N N 0.632 7.955 -1.442 -1.340 1.289 0.021 H3 DAG 14 DAG H4 H4 H 0 1 N N N -0.998 9.128 -3.697 -0.471 -1.334 1.323 H4 DAG 15 DAG H5 H5 H 0 1 N N N 0.410 6.426 -3.489 0.947 1.360 1.114 H5 DAG 16 DAG H61 H61 H 0 1 N N N -1.391 7.556 -5.699 2.744 0.231 2.395 H61 DAG 17 DAG H62 H62 H 0 1 N N N -0.385 6.118 -5.848 1.228 0.281 3.327 H62 DAG 18 DAG H63 H63 H 0 1 N N N -1.722 6.146 -4.715 1.732 -1.226 2.528 H63 DAG 19 DAG HO1 HO1 H 0 1 N Y N 3.488 8.422 -5.260 2.604 0.239 -2.174 HO1 DAG 20 DAG HO2 HO2 H 0 1 N Y N 2.278 10.132 -1.081 -0.543 -0.006 -3.145 HO2 DAG 21 DAG HO3 HO3 H 0 1 N Y N -1.019 9.337 -0.719 -2.978 -0.094 -0.800 HO3 DAG 22 DAG HN41 HN41 H 0 0 N N N -2.336 8.522 -1.948 -0.596 -0.020 3.262 HN41 DAG 23 DAG HN42 HN42 H 0 0 N N N -2.322 8.449 -1.836 -1.019 1.301 2.429 HN42 DAG 24 # # 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 DAG C1 C2 SING N N 1 DAG C1 O1 SING N N 2 DAG C1 O5 SING N N 3 DAG C1 H1 SING N N 4 DAG C2 C3 SING N N 5 DAG C2 O2 SING N N 6 DAG C2 H2 SING N N 7 DAG C3 C4 SING N N 8 DAG C3 O3 SING N N 9 DAG C3 H3 SING N N 10 DAG C4 C5 SING N N 11 DAG C4 N4 SING N N 12 DAG C4 H4 SING N N 13 DAG C5 C6 SING N N 14 DAG C5 O5 SING N N 15 DAG C5 H5 SING N N 16 DAG C6 H61 SING N N 17 DAG C6 H62 SING N N 18 DAG C6 H63 SING N N 19 DAG O1 HO1 SING N N 20 DAG O2 HO2 SING N N 21 DAG O3 HO3 SING N N 22 DAG N4 HN41 SING N N 23 DAG N4 HN42 SING N N 24 # # 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 DAG SMILES ACDLabs 10.04 "OC1C(N)C(OC(O)C1O)C" DAG SMILES_CANONICAL CACTVS 3.341 "C[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1N" DAG SMILES CACTVS 3.341 "C[CH]1O[CH](O)[CH](O)[CH](O)[CH]1N" DAG SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)O)O)N" DAG SMILES "OpenEye OEToolkits" 1.5.0 "CC1C(C(C(C(O1)O)O)O)N" DAG InChI InChI 1.03 "InChI=1S/C6H13NO4/c1-2-3(7)4(8)5(9)6(10)11-2/h2-6,8-10H,7H2,1H3/t2-,3-,4+,5-,6-/m1/s1" DAG InChIKey InChI 1.03 RJKBJEZZABBYBA-VFUOTHLCSA-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 DAG "SYSTEMATIC NAME" ACDLabs 10.04 "4-amino-4,6-dideoxy-beta-D-glucopyranose" DAG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R,3R,4S,5S,6R)-5-amino-6-methyl-oxane-2,3,4-triol" DAG "IUPAC CARBOHYDRATE SYMBOL" PDB-CARE 1.0 b-D-6-deoxy-Glcp4N # # 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 DAG "CARBOHYDRATE ISOMER" D PDB ? DAG "CARBOHYDRATE RING" pyranose PDB ? DAG "CARBOHYDRATE ANOMER" beta PDB ? DAG "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 DAG "Create component" 1999-07-08 RCSB DAG "Modify descriptor" 2011-06-04 RCSB DAG "Other modification" 2020-07-03 RCSB DAG "Modify name" 2020-07-17 RCSB DAG "Modify synonyms" 2020-07-17 RCSB DAG "Modify linking type" 2020-07-17 RCSB DAG "Modify leaving atom flag" 2020-07-17 RCSB ##