data_DJE
#

_chem_comp.id                                   DJE
_chem_comp.name                                 "2-acetamido-2-deoxy-alpha-D-galactopyranuronic acid"
_chem_comp.type                                 "D-saccharide, alpha linking"
_chem_comp.pdbx_type                            ATOMS
_chem_comp.formula                              "C8 H13 N O7"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        
;alpha-D-2-N-acetylgalactosaminuronic acid; 2-acetamido-2-deoxy-alpha-D-galacturonic acid;
2-acetamido-2-deoxy-D-galacturonic acid; 2-acetamido-2-deoxy-galacturonic acid
;

_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2018-01-18
_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                       235.191
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    DJE
_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       6FI2
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 EBI
#   #
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  DJE  "alpha-D-2-N-acetylgalactosaminuronic acid"      PDB  ?  
2  DJE  "2-acetamido-2-deoxy-alpha-D-galacturonic acid"  PDB  ?  
3  DJE  "2-acetamido-2-deoxy-D-galacturonic acid"        PDB  ?  
4  DJE  "2-acetamido-2-deoxy-galacturonic acid"          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
DJE  C11   C11  C  0  1  N  N  N  -5.171  24.493  38.202   4.834   0.194  -0.149  C11   DJE   1  
DJE  C10   C10  C  0  1  N  N  N  -3.833  24.916  37.579   3.417   0.233   0.363  C10   DJE   2  
DJE  O10   O10  O  0  1  N  N  N  -3.196  24.157  36.852   3.185   0.650   1.478  O10   DJE   3  
DJE  N2    N2   N  0  1  N  N  N  -3.439  26.133  37.892   2.406  -0.196  -0.420  N2    DJE   4  
DJE  O1    O1   O  0  1  N  Y  N  -3.350  28.473  36.315   0.491   1.526  -1.572  O1    DJE   5  
DJE  C2    C2   C  0  1  N  N  R  -2.166  26.666  37.377   1.029  -0.158   0.077  C2    DJE   6  
DJE  C3    C3   C  0  1  N  N  R  -1.558  27.639  38.415   0.190  -1.208  -0.658  C3    DJE   7  
DJE  O3    O3   O  0  1  N  N  N  -1.239  26.925  39.556   0.697  -2.513  -0.368  O3    DJE   8  
DJE  C4    C4   C  0  1  N  N  R  -0.306  28.314  37.888  -1.263  -1.107  -0.186  C4    DJE   9  
DJE  O4    O4   O  0  1  N  N  N   0.822  27.373  37.850  -1.335  -1.410   1.208  O4    DJE  10  
DJE  C5    C5   C  0  1  N  N  S  -0.628  28.960  36.529  -1.772   0.316  -0.429  C5    DJE  11  
DJE  C6    C6   C  0  1  N  N  N   0.579  29.600  35.892  -3.183   0.440   0.086  C6    DJE  12  
DJE  O6A   O6B  O  0  1  N  N  N   0.903  29.291  34.699  -3.425   1.177   1.013  O6A   DJE  13  
DJE  O6B   O6A  O  0  1  N  N  N   1.185  30.484  36.567  -4.171  -0.267  -0.484  O6B   DJE  14  
DJE  O5    O5   O  0  1  N  N  N  -1.247  28.011  35.585  -0.931   1.245   0.257  O5    DJE  15  
DJE  C1    C1   C  0  1  N  N  S  -2.439  27.355  36.050   0.431   1.229  -0.176  C1    DJE  16  
DJE  H1A   H1   H  0  1  N  N  N  -5.413  23.467  37.889   4.914   0.811  -1.044  H1A   DJE  17  
DJE  H2A   H2   H  0  1  N  N  N  -5.094  24.534  39.299   5.507   0.578   0.618  H2A   DJE  18  
DJE  H3A   H3   H  0  1  N  N  N  -5.965  25.176  37.865   5.105  -0.833  -0.390  H3A   DJE  19  
DJE  H4A   H4   H  0  1  N  N  N  -4.010  26.701  38.485   2.591  -0.529  -1.312  H4A   DJE  20  
DJE  HO1   H5   H  0  1  N  Y  N  -4.180  28.137  36.632   0.128   2.391  -1.806  HO1   DJE  21  
DJE  H2    H6   H  0  1  N  N  N  -1.459  25.840  37.213   1.021  -0.369   1.147  H2    DJE  22  
DJE  H3    H7   H  0  1  N  N  N  -2.306  28.413  38.641   0.240  -1.028  -1.732  H3    DJE  23  
DJE  HO3   H8   H  0  1  N  Y  N  -0.864  27.511  40.203   0.212  -3.228  -0.802  HO3   DJE  24  
DJE  H4    H9   H  0  1  N  N  N  -0.050  29.127  38.584  -1.878  -1.814  -0.745  H4    DJE  25  
DJE  HO4   H10  H  0  1  N  Y  N   0.965  27.014  38.718  -2.229  -1.365   1.575  HO4   DJE  26  
DJE  H5    H11  H  0  1  N  N  N  -1.357  29.761  36.722  -1.755   0.531  -1.497  H5    DJE  27  
DJE  HO6B  H12  H  0  0  N  N  N   1.888  30.854  36.046  -5.059  -0.155  -0.119  HO6B  DJE  28  
DJE  H1    H13  H  0  1  N  N  N  -2.850  26.651  35.311   0.998   1.976   0.380  H1    DJE  29  
#   #
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
DJE  O6A  C6    DOUB  N  N   1  
DJE  O5   C1    SING  N  N   2  
DJE  O5   C5    SING  N  N   3  
DJE  C6   C5    SING  N  N   4  
DJE  C6   O6B   SING  N  N   5  
DJE  C1   O1    SING  N  N   6  
DJE  C1   C2    SING  N  N   7  
DJE  C5   C4    SING  N  N   8  
DJE  O10  C10   DOUB  N  N   9  
DJE  C2   N2    SING  N  N  10  
DJE  C2   C3    SING  N  N  11  
DJE  C10  N2    SING  N  N  12  
DJE  C10  C11   SING  N  N  13  
DJE  O4   C4    SING  N  N  14  
DJE  C4   C3    SING  N  N  15  
DJE  C3   O3    SING  N  N  16  
DJE  C11  H1A   SING  N  N  17  
DJE  C11  H2A   SING  N  N  18  
DJE  C11  H3A   SING  N  N  19  
DJE  N2   H4A   SING  N  N  20  
DJE  O1   HO1   SING  N  N  21  
DJE  C2   H2    SING  N  N  22  
DJE  C3   H3    SING  N  N  23  
DJE  O3   HO3   SING  N  N  24  
DJE  C4   H4    SING  N  N  25  
DJE  O4   HO4   SING  N  N  26  
DJE  C5   H5    SING  N  N  27  
DJE  O6B  HO6B  SING  N  N  28  
DJE  C1   H1    SING  N  N  29  
#   #
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
DJE  InChI             InChI                 1.03   "InChI=1S/C8H13NO7/c1-2(10)9-3-4(11)5(12)6(7(13)14)16-8(3)15/h3-6,8,11-12,15H,1H3,(H,9,10)(H,13,14)/t3-,4-,5-,6+,8+/m1/s1"  
DJE  InChIKey          InChI                 1.03   KSOXQRPSZKLEOR-BFHATVPZSA-N  
DJE  SMILES_CANONICAL  CACTVS                3.385  "CC(=O)N[C@H]1[C@@H](O)O[C@@H]([C@H](O)[C@@H]1O)C(O)=O"  
DJE  SMILES            CACTVS                3.385  "CC(=O)N[CH]1[CH](O)O[CH]([CH](O)[CH]1O)C(O)=O"  
DJE  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@@H]1O)C(=O)O)O)O"  
DJE  SMILES            "OpenEye OEToolkits"  2.0.6  "CC(=O)NC1C(C(C(OC1O)C(=O)O)O)O"  
#
_pdbx_chem_comp_identifier.comp_id          DJE
_pdbx_chem_comp_identifier.type             "SYSTEMATIC NAME"
_pdbx_chem_comp_identifier.program          "OpenEye OEToolkits"
_pdbx_chem_comp_identifier.program_version  2.0.6
_pdbx_chem_comp_identifier.identifier       "(2~{S},3~{R},4~{R},5~{R},6~{S})-5-acetamido-3,4,6-tris(oxidanyl)oxane-2-carboxylic acid"
#   #
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
DJE  "CARBOHYDRATE ISOMER"                  D         PDB  ?  
DJE  "CARBOHYDRATE RING"                    pyranose  PDB  ?  
DJE  "CARBOHYDRATE ANOMER"                  alpha     PDB  ?  
DJE  "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
DJE  "Create component"          2018-01-18  EBI   
DJE  "Initial release"           2018-05-02  RCSB  
DJE  "Other modification"        2020-07-03  RCSB  
DJE  "Modify name"               2020-07-17  RCSB  
DJE  "Modify synonyms"           2020-07-17  RCSB  
DJE  "Modify internal type"      2020-07-17  RCSB  
DJE  "Modify linking type"       2020-07-17  RCSB  
DJE  "Modify atom id"            2020-07-17  RCSB  
DJE  "Modify component atom id"  2020-07-17  RCSB  
DJE  "Modify leaving atom flag"  2020-07-17  RCSB  
##
