data_DJN
# 
_chem_comp.id                                    DJN 
_chem_comp.name                                  "N-[(3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)piperidin-3-yl]acetamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H16 N2 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "2-acetamido-1,2-dideoxy-D-galacto-nojirimycin; DGJNAc" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2012-02-14 
_chem_comp.pdbx_modified_date                    2020-05-27 
_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                        204.224 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     DJN 
_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        4DO4 
_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 
DJN O7  O7  O 0 1 N N N 58.030 -1.930 18.092 -2.939 -1.040 1.212  O7  DJN 1  
DJN C7  C7  C 0 1 N N N 57.324 -2.552 18.888 -3.159 -0.543 0.128  C7  DJN 2  
DJN C8  C8  C 0 1 N N N 56.413 -1.871 19.895 -4.556 -0.553 -0.436 C8  DJN 3  
DJN N2  N2  N 0 1 N N N 57.322 -3.888 18.896 -2.155 0.023  -0.571 N2  DJN 4  
DJN C2  C2  C 0 1 N N S 58.261 -4.680 18.114 -0.797 0.037  -0.020 C2  DJN 5  
DJN C3  C3  C 0 1 N N R 57.644 -5.576 17.075 -0.011 1.201  -0.629 C3  DJN 6  
DJN O3  O3  O 0 1 N N N 56.737 -4.876 16.214 -0.632 2.437  -0.270 O3  DJN 7  
DJN C4  C4  C 0 1 N N S 58.791 -6.190 16.272 1.424  1.174  -0.095 C4  DJN 8  
DJN O4  O4  O 0 1 N N N 59.502 -5.149 15.595 1.408  1.354  1.323  O4  DJN 9  
DJN C5  C5  C 0 1 N N R 59.734 -6.934 17.211 2.062  -0.176 -0.431 C5  DJN 10 
DJN C6  C6  C 0 1 N N N 60.963 -7.448 16.434 3.490  -0.216 0.119  C6  DJN 11 
DJN O6  O6  O 0 1 N N N 61.869 -8.103 17.341 4.126  -1.427 -0.294 O6  DJN 12 
DJN N5  N5  N 0 1 N N N 60.193 -6.203 18.397 1.274  -1.257 0.175  N5  DJN 13 
DJN C1  C1  C 0 1 N N N 59.068 -5.552 19.082 -0.094 -1.279 -0.359 C1  DJN 14 
DJN H1  H1  H 0 1 N N N 56.497 -0.780 19.787 -5.228 -1.045 0.267  H1  DJN 15 
DJN H2  H2  H 0 1 N N N 55.372 -2.178 19.714 -4.889 0.472  -0.599 H2  DJN 16 
DJN H3  H3  H 0 1 N N N 56.710 -2.162 20.913 -4.563 -1.092 -1.383 H3  DJN 17 
DJN H4  H4  H 0 1 N N N 56.648 -4.363 19.462 -2.330 0.420  -1.438 H4  DJN 18 
DJN H5  H5  H 0 1 N N N 58.963 -4.000 17.608 -0.844 0.156  1.062  H5  DJN 19 
DJN H6  H6  H 0 1 N N N 57.109 -6.389 17.588 0.003  1.103  -1.715 H6  DJN 20 
DJN H7  H7  H 0 1 N N N 56.033 -4.503 16.731 -0.185 3.219  -0.623 H7  DJN 21 
DJN H8  H8  H 0 1 N N N 58.375 -6.903 15.544 2.000  1.974  -0.558 H8  DJN 22 
DJN H9  H9  H 0 1 N N N 60.216 -5.526 15.095 1.013  2.189  1.609  H9  DJN 23 
DJN H10 H10 H 0 1 N N N 59.192 -7.824 17.563 2.086  -0.306 -1.513 H10 DJN 24 
DJN H11 H11 H 0 1 N N N 60.637 -8.162 15.664 4.050  0.638  -0.263 H11 DJN 25 
DJN H12 H12 H 0 1 N N N 61.474 -6.600 15.955 3.461  -0.174 1.208  H12 DJN 26 
DJN H13 H13 H 0 1 N N N 62.625 -8.419 16.861 5.036  -1.520 0.019  H13 DJN 27 
DJN H14 H14 H 0 1 N N N 60.633 -6.844 19.026 1.727  -2.149 0.047  H14 DJN 28 
DJN H16 H16 H 0 1 N N N 59.459 -4.921 19.894 -0.643 -2.109 0.086  H16 DJN 29 
DJN H17 H17 H 0 1 N N N 58.409 -6.325 19.504 -0.060 -1.405 -1.441 H17 DJN 30 
# 
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 
DJN O4 C4  SING N N 1  
DJN O3 C3  SING N N 2  
DJN C4 C3  SING N N 3  
DJN C4 C5  SING N N 4  
DJN C6 C5  SING N N 5  
DJN C6 O6  SING N N 6  
DJN C3 C2  SING N N 7  
DJN C5 N5  SING N N 8  
DJN O7 C7  DOUB N N 9  
DJN C2 N2  SING N N 10 
DJN C2 C1  SING N N 11 
DJN N5 C1  SING N N 12 
DJN C7 N2  SING N N 13 
DJN C7 C8  SING N N 14 
DJN C8 H1  SING N N 15 
DJN C8 H2  SING N N 16 
DJN C8 H3  SING N N 17 
DJN N2 H4  SING N N 18 
DJN C2 H5  SING N N 19 
DJN C3 H6  SING N N 20 
DJN O3 H7  SING N N 21 
DJN C4 H8  SING N N 22 
DJN O4 H9  SING N N 23 
DJN C5 H10 SING N N 24 
DJN C6 H11 SING N N 25 
DJN C6 H12 SING N N 26 
DJN O6 H13 SING N N 27 
DJN N5 H14 SING N N 28 
DJN C1 H16 SING N N 29 
DJN C1 H17 SING N N 30 
# 
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 
DJN SMILES           ACDLabs              12.01 "O=C(NC1C(O)C(O)C(NC1)CO)C"                                                                                    
DJN InChI            InChI                1.03  "InChI=1S/C8H16N2O4/c1-4(12)10-5-2-9-6(3-11)8(14)7(5)13/h5-9,11,13-14H,2-3H2,1H3,(H,10,12)/t5-,6+,7+,8-/m0/s1" 
DJN InChIKey         InChI                1.03  GBRAQQUMMCVTAV-OSMVPFSASA-N                                                                                    
DJN SMILES_CANONICAL CACTVS               3.370 "CC(=O)N[C@H]1CN[C@H](CO)[C@H](O)[C@@H]1O"                                                                     
DJN SMILES           CACTVS               3.370 "CC(=O)N[CH]1CN[CH](CO)[CH](O)[CH]1O"                                                                          
DJN SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(=O)N[C@H]1CN[C@@H]([C@@H]([C@@H]1O)O)CO"                                                                   
DJN SMILES           "OpenEye OEToolkits" 1.7.6 "CC(=O)NC1CNC(C(C1O)O)CO"                                                                                      
# 
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 
DJN "SYSTEMATIC NAME" ACDLabs              12.01 "N-[(3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)piperidin-3-yl]acetamide"      
DJN "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "N-[(3S,4R,5S,6R)-6-(hydroxymethyl)-4,5-bis(oxidanyl)piperidin-3-yl]ethanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
DJN "Create component" 2012-02-14 RCSB 
DJN "Initial release"  2012-10-05 RCSB 
DJN "Modify synonyms"  2020-05-27 PDBE 
# 
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 DJN 2-acetamido-1,2-dideoxy-D-galacto-nojirimycin ? ? 
2 DJN DGJNAc                                        ? ? 
# 
