data_DNJ # _chem_comp.id DNJ _chem_comp.name 1-DEOXY-NOJIRIMYCIN _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _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 2008-10-14 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status OBS _chem_comp.pdbx_replaced_by NOJ _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 163.172 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DNJ _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 1DIE _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 DNJ C1 C1 C 0 1 N N N 44.396 37.774 0.363 1.773 0.179 -0.511 C1 DNJ 1 DNJ C2 C2 C 0 1 N N S 43.275 38.834 0.363 0.801 -0.275 -1.602 C2 DNJ 2 DNJ O2 O2 O 0 1 N N N 43.776 40.120 0.031 1.218 0.253 -2.862 O2 DNJ 3 DNJ C3 C3 C 0 1 N N R 42.484 38.718 1.635 -0.603 0.235 -1.270 C3 DNJ 4 DNJ O3 O3 O 0 1 N N N 41.412 39.599 1.593 -1.535 -0.270 -2.227 O3 DNJ 5 DNJ C4 C4 C 0 1 N N R 41.959 37.319 1.676 -0.989 -0.249 0.130 C4 DNJ 6 DNJ O4 O4 O 0 1 N N N 41.546 37.082 3.069 -2.255 0.305 0.495 O4 DNJ 7 DNJ C5 C5 C 0 1 N N R 42.999 36.303 1.354 0.074 0.205 1.131 C5 DNJ 8 DNJ C6 C6 C 0 1 N N N 42.352 34.941 1.167 -0.325 -0.243 2.538 C6 DNJ 9 DNJ O6 O6 O 0 1 N N N 42.557 34.602 -0.266 0.666 0.183 3.474 O6 DNJ 10 DNJ N5 N5 N 0 1 N N N 43.740 36.591 0.283 1.369 -0.387 0.780 N5 DNJ 11 DNJ H11 1H1 H 0 1 N N N 45.165 37.923 -0.430 1.764 1.267 -0.448 H11 DNJ 12 DNJ H12 2H1 H 0 1 N N N 45.095 37.850 1.228 2.779 -0.160 -0.757 H12 DNJ 13 DNJ H2 H2 H 0 1 N N N 42.538 38.645 -0.452 0.791 -1.364 -1.649 H2 DNJ 14 DNJ HO2 HO2 H 0 1 N N N 43.085 40.772 0.031 2.106 -0.089 -3.030 HO2 DNJ 15 DNJ H3 H3 H 0 1 N N N 43.110 38.953 2.526 -0.610 1.325 -1.295 H3 DNJ 16 DNJ HO3 HO3 H 0 1 N N N 40.911 39.525 2.397 -1.249 0.051 -3.093 HO3 DNJ 17 DNJ H4 H4 H 0 1 N N N 41.139 37.220 0.926 -1.054 -1.337 0.134 H4 DNJ 18 DNJ HO4 HO4 H 0 1 N N N 41.212 36.192 3.095 -2.894 -0.001 -0.161 HO4 DNJ 19 DNJ H5 H5 H 0 1 N N N 43.696 36.300 2.224 0.154 1.292 1.106 H5 DNJ 20 DNJ H61 1H6 H 0 1 N N N 42.729 34.163 1.871 -0.406 -1.330 2.564 H61 DNJ 21 DNJ H62 2H6 H 0 1 N N N 41.285 34.901 1.489 -1.286 0.198 2.800 H62 DNJ 22 DNJ HO6 HO6 H 0 1 N N N 42.152 33.750 -0.382 0.376 -0.118 4.346 HO6 DNJ 23 DNJ HN5 HN5 H 0 1 N N N 44.393 35.833 0.087 2.034 -0.056 1.462 HN5 DNJ 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 DNJ C1 C2 SING N N 1 DNJ C1 N5 SING N N 2 DNJ C1 H11 SING N N 3 DNJ C1 H12 SING N N 4 DNJ C2 O2 SING N N 5 DNJ C2 C3 SING N N 6 DNJ C2 H2 SING N N 7 DNJ O2 HO2 SING N N 8 DNJ C3 O3 SING N N 9 DNJ C3 C4 SING N N 10 DNJ C3 H3 SING N N 11 DNJ O3 HO3 SING N N 12 DNJ C4 O4 SING N N 13 DNJ C4 C5 SING N N 14 DNJ C4 H4 SING N N 15 DNJ O4 HO4 SING N N 16 DNJ C5 C6 SING N N 17 DNJ C5 N5 SING N N 18 DNJ C5 H5 SING N N 19 DNJ C6 O6 SING N N 20 DNJ C6 H61 SING N N 21 DNJ C6 H62 SING N N 22 DNJ O6 HO6 SING N N 23 DNJ 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 DNJ SMILES ACDLabs 10.04 "OC1C(NCC(O)C1O)CO" DNJ InChI InChI 1.02b "InChI=1/C6H13NO4/c8-2-3-5(10)6(11)4(9)1-7-3/h3-11H,1-2H2/t3-,4+,5-,6-/m1/s1" DNJ InChIKey InChI 1.02b LXBIFEVIBLOUGU-JGWLITMVBT DNJ SMILES_CANONICAL CACTVS 3.341 "OC[C@H]1NC[C@H](O)[C@@H](O)[C@@H]1O" DNJ SMILES CACTVS 3.341 "OC[CH]1NC[CH](O)[CH](O)[CH]1O" DNJ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C1[C@@H]([C@H]([C@@H]([C@H](N1)CO)O)O)O" DNJ SMILES "OpenEye OEToolkits" 1.5.0 "C1C(C(C(C(N1)CO)O)O)O" # 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 DNJ "SYSTEMATIC NAME" ACDLabs 10.04 "(2R,3R,4R,5S)-2-(hydroxymethyl)piperidine-3,4,5-triol" DNJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R,3R,4R,5S)-2-(hydroxymethyl)piperidine-3,4,5-triol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site DNJ "Create component" 1999-07-08 RCSB #