data_DIG # _chem_comp.id DIG _chem_comp.name 2,5-DIDEOXY-2,5-IMINO-D-GLUCITOL _chem_comp.type SACCHARIDE _chem_comp.pdbx_type ATOMS _chem_comp.formula "C6 H13 N O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _chem_comp.pdbx_modified_date 2011-06-04 _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 DIG _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 1DID _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 DIG C1 C1 C 0 1 N N N 28.977 77.772 13.222 0.436 0.097 2.463 C1 DIG 1 DIG O1 O1 O 0 1 N N N 29.233 77.244 14.375 1.751 -0.313 2.843 O1 DIG 2 DIG C2 C2 C 0 1 N N S 27.694 77.415 12.473 0.064 -0.555 1.130 C2 DIG 3 DIG C3 C3 C 0 1 N N R 27.728 78.039 11.034 -1.337 -0.092 0.678 C3 DIG 4 DIG O3 O3 O 0 1 N N N 29.043 78.001 10.469 -1.662 1.164 1.274 O3 DIG 5 DIG C4 C4 C 0 1 N N R 26.729 77.238 10.278 -1.234 0.051 -0.856 C4 DIG 6 DIG O4 O4 O 0 1 N N N 25.660 78.009 9.816 -2.151 -0.834 -1.501 O4 DIG 7 DIG C5 C5 C 0 1 N N R 26.401 76.028 11.131 0.219 -0.338 -1.199 C5 DIG 8 DIG C6 C6 C 0 1 N N N 26.396 74.728 10.359 0.758 0.540 -2.329 C6 DIG 9 DIG O6 O6 O 0 1 N N N 27.553 74.048 10.236 2.127 0.212 -2.576 O6 DIG 10 DIG N5 N5 N 0 1 N N N 27.441 76.035 12.127 0.978 -0.094 0.054 N5 DIG 11 DIG H11 1H1 H 0 1 N N N 29.022 78.881 13.327 -0.275 -0.208 3.229 H11 DIG 12 DIG H12 2H1 H 0 1 N N N 29.842 77.573 12.547 0.411 1.182 2.356 H12 DIG 13 DIG HO1 HO1 H 0 1 N N N 30.030 77.466 14.840 1.946 0.119 3.686 HO1 DIG 14 DIG H2 H2 H 0 1 N N N 26.936 77.772 13.208 0.096 -1.641 1.218 H2 DIG 15 DIG H3 H3 H 0 1 N N N 27.474 79.124 11.018 -2.088 -0.839 0.938 H3 DIG 16 DIG HO3 HO3 H 0 1 N N N 29.063 78.378 9.597 -2.523 1.427 0.921 HO3 DIG 17 DIG H4 H4 H 0 1 N N N 27.133 76.855 9.311 -1.430 1.081 -1.154 H4 DIG 18 DIG HO4 HO4 H 0 1 N N N 25.021 77.497 9.333 -3.040 -0.545 -1.253 HO4 DIG 19 DIG H5 H5 H 0 1 N N N 25.370 76.090 11.551 0.274 -1.391 -1.477 H5 DIG 20 DIG H61 1H6 H 0 1 N N N 25.623 74.051 10.793 0.174 0.367 -3.233 H61 DIG 21 DIG H62 2H6 H 0 1 N N N 25.974 74.911 9.343 0.681 1.588 -2.042 H62 DIG 22 DIG HO6 HO6 H 0 1 N N N 27.549 73.231 9.750 2.427 0.787 -3.293 HO6 DIG 23 DIG HN5 HN5 H 0 1 N N N 27.222 75.454 12.936 1.761 -0.730 0.047 HN5 DIG 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 DIG C1 O1 SING N N 1 DIG C1 C2 SING N N 2 DIG C1 H11 SING N N 3 DIG C1 H12 SING N N 4 DIG O1 HO1 SING N N 5 DIG C2 C3 SING N N 6 DIG C2 N5 SING N N 7 DIG C2 H2 SING N N 8 DIG C3 O3 SING N N 9 DIG C3 C4 SING N N 10 DIG C3 H3 SING N N 11 DIG O3 HO3 SING N N 12 DIG C4 O4 SING N N 13 DIG C4 C5 SING N N 14 DIG C4 H4 SING N N 15 DIG O4 HO4 SING N N 16 DIG C5 C6 SING N N 17 DIG C5 N5 SING N N 18 DIG C5 H5 SING N N 19 DIG C6 O6 SING N N 20 DIG C6 H61 SING N N 21 DIG C6 H62 SING N N 22 DIG O6 HO6 SING N N 23 DIG N5 HN5 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 DIG SMILES ACDLabs 10.04 "OC1C(NC(CO)C1O)CO" DIG SMILES_CANONICAL CACTVS 3.341 "OC[C@@H]1N[C@H](CO)[C@@H](O)[C@@H]1O" DIG SMILES CACTVS 3.341 "OC[CH]1N[CH](CO)[CH](O)[CH]1O" DIG SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C([C@H]1[C@H]([C@@H]([C@H](N1)CO)O)O)O" DIG SMILES "OpenEye OEToolkits" 1.5.0 "C(C1C(C(C(N1)CO)O)O)O" DIG InChI InChI 1.03 "InChI=1S/C6H13NO4/c8-1-3-5(10)6(11)4(2-9)7-3/h3-11H,1-2H2/t3-,4+,5-,6-/m1/s1" DIG InChIKey InChI 1.03 PFYHYHZGDNWFIF-JGWLITMVSA-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 DIG "SYSTEMATIC NAME" ACDLabs 10.04 "(2R,3R,4R,5S)-2,5-bis(hydroxymethyl)pyrrolidine-3,4-diol" DIG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R,3R,4R,5S)-2,5-bis(hydroxymethyl)pyrrolidine-3,4-diol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site DIG "Create component" 1999-07-08 RCSB DIG "Modify descriptor" 2011-06-04 RCSB #