data_ABL
#

_chem_comp.id                                   ABL
_chem_comp.name                                 "(2R,3R,4R,5R)-4,5-dihydroxy-2-(hydroxymethyl)-6-oxopiperidin-3-yl beta-D-glucopyranoside"
_chem_comp.type                                 D-saccharide
_chem_comp.pdbx_type                            ATOMS
_chem_comp.formula                              "C12 H21 N O10"
_chem_comp.mon_nstd_parent_comp_id              BGC
_chem_comp.pdbx_synonyms                        
;5-amino-5-deoxy-cellobiono-1,5-lactam; (2R,3R,4R,5R)-4,5-dihydroxy-2-(hydroxymethyl)-6-oxopiperidin-3-yl
beta-D-glucoside; (2R,3R,4R,5R)-4,5-dihydroxy-2-(hydroxymethyl)-6-oxopiperidin-3-yl D-glucoside;
(2R,3R,4R,5R)-4,5-dihydroxy-2-(hydroxymethyl)-6-oxopiperidin-3-yl glucoside
;

_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2003-01-02
_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                       339.296
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    ABL
_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       1NAA
_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  ABL  "5-amino-5-deoxy-cellobiono-1,5-lactam"                                               PDB  ?  
2  ABL  "(2R,3R,4R,5R)-4,5-dihydroxy-2-(hydroxymethyl)-6-oxopiperidin-3-yl beta-D-glucoside"  PDB  ?  
3  ABL  "(2R,3R,4R,5R)-4,5-dihydroxy-2-(hydroxymethyl)-6-oxopiperidin-3-yl D-glucoside"       PDB  ?  
4  ABL  "(2R,3R,4R,5R)-4,5-dihydroxy-2-(hydroxymethyl)-6-oxopiperidin-3-yl glucoside"         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
ABL  C1A   C1    C  0  1  N  N  N  29.777  25.535  17.757  -3.998   0.248   0.412  C1A   ABL   1  
ABL  O1A   O1    O  0  1  N  N  N  29.014  24.864  18.495  -5.104   0.492   0.845  O1A   ABL   2  
ABL  C2A   C2    C  0  1  N  N  R  29.421  25.810  16.314  -3.282   1.322  -0.356  C2A   ABL   3  
ABL  O2A   O2    O  0  1  N  N  N  28.818  24.633  15.788  -4.202   1.968  -1.239  O2A   ABL   4  
ABL  C3A   C3    C  0  1  N  N  R  30.570  26.234  15.391  -2.142   0.707  -1.172  C3A   ABL   5  
ABL  O3A   O3    O  0  1  N  N  N  29.922  26.844  14.251  -1.305   1.745  -1.687  O3A   ABL   6  
ABL  C4A   C4    C  0  1  N  N  R  31.434  27.249  16.103  -1.324  -0.205  -0.250  C4A   ABL   7  
ABL  O1    O4    O  0  1  N  N  N  32.614  27.597  15.342  -0.156  -0.659  -0.937  O1    ABL   8  
ABL  C5A   C5    C  0  1  N  N  R  31.977  26.543  17.364  -2.187  -1.405   0.143  C5A   ABL   9  
ABL  N5    N5    N  0  1  N  N  N  30.891  26.065  18.227  -3.480  -0.958   0.647  N5    ABL  10  
ABL  C6A   C6    C  0  1  N  N  N  32.760  27.554  18.225  -1.473  -2.207   1.233  C6A   ABL  11  
ABL  O6A   O6    O  0  1  N  N  N  31.933  28.647  18.594  -2.219  -3.391   1.519  O6A   ABL  12  
ABL  C1    C1A   C  0  1  N  N  R  32.461  28.492  14.200   1.052  -0.514  -0.189  C1    ABL  13  
ABL  C2    C2A   C  0  1  N  N  R  33.772  29.241  13.908   2.202  -1.192  -0.939  C2    ABL  14  
ABL  O2    O2A   O  0  1  N  N  N  34.122  30.098  14.995   1.937  -2.591  -1.054  O2    ABL  15  
ABL  C3    C3A   C  0  1  N  N  S  33.651  30.018  12.616   3.504  -0.980  -0.161  C3    ABL  16  
ABL  O3    O3A   O  0  1  N  N  N  34.873  30.663  12.281   4.595  -1.546  -0.890  O3    ABL  17  
ABL  C4    C4A   C  0  1  N  N  S  33.188  29.046  11.503   3.737   0.523   0.024  C4    ABL  18  
ABL  O4    O4A   O  0  1  N  N  N  33.063  29.724  10.265   4.911   0.731   0.812  O4    ABL  19  
ABL  C5    C5A   C  0  1  N  N  R  31.903  28.355  11.890   2.528   1.135   0.737  C5    ABL  20  
ABL  O5    O5A   O  0  1  N  N  N  32.115  27.713  13.117   1.346   0.875  -0.024  O5    ABL  21  
ABL  C6    C6A   C  0  1  N  N  N  31.448  27.301  10.885   2.726   2.646   0.872  C6    ABL  22  
ABL  O6    O6A   O  0  1  N  N  N  30.200  26.728  11.206   1.655   3.200   1.638  O6    ABL  23  
ABL  H2A   H2    H  0  1  N  N  N  28.752  26.683  16.334  -2.874   2.054   0.340  H2A   ABL  24  
ABL  HO2A  HO2   H  0  0  N  N  N  28.556  24.065  16.503  -4.950   2.386  -0.790  HO2A  ABL  25  
ABL  H3A   H3    H  0  1  N  N  N  31.215  25.392  15.098  -2.553   0.124  -1.996  H3A   ABL  26  
ABL  HO3A  HO3   H  0  0  N  N  N  30.580  27.134  13.630  -1.764   2.369  -2.266  HO3A  ABL  27  
ABL  H4A   H4    H  0  1  N  N  N  30.830  28.150  16.286  -1.031   0.346   0.644  H4A   ABL  28  
ABL  H5A   H5    H  0  1  N  N  N  32.598  25.706  17.013  -2.337  -2.042  -0.729  H5A   ABL  29  
ABL  HN5   HN5   H  0  1  N  N  N  31.000  26.144  19.218  -3.997  -1.578   1.184  HN5   ABL  30  
ABL  H6    H6    H  0  1  N  N  N  33.116  27.050  19.136  -0.476  -2.480   0.888  H6    ABL  31  
ABL  H6A   H6A   H  0  1  N  N  N  33.616  27.931  17.646  -1.392  -1.601   2.135  H6A   ABL  32  
ABL  HO6A  HO6   H  0  0  N  N  N  32.432  29.258  19.123  -1.824  -3.949   2.203  HO6A  ABL  33  
ABL  H1    H1A   H  0  1  N  N  N  31.690  29.247  14.411   0.932  -0.979   0.790  H1    ABL  34  
ABL  H2    H2A   H  0  1  N  N  N  34.580  28.504  13.794   2.296  -0.755  -1.933  H2    ABL  35  
ABL  HO2   HO2A  H  0  1  N  Y  N  34.933  30.550  14.794   1.123  -2.799  -1.533  HO2   ABL  36  
ABL  H3    H3A   H  0  1  N  N  N  32.906  30.818  12.733   3.429  -1.461   0.815  H3    ABL  37  
ABL  HO3   HO3A  H  0  1  N  Y  N  34.766  31.142  11.467   4.510  -2.496  -1.050  HO3   ABL  38  
ABL  H4    H4A   H  0  1  N  N  N  33.956  28.268  11.381   3.863   0.994  -0.950  H4    ABL  39  
ABL  HO4   HO4A  H  0  1  N  Y  N  32.779  29.113   9.596   5.716   0.364   0.421  HO4   ABL  40  
ABL  H5    H5A   H  0  1  N  N  N  31.119  29.125  11.934   2.427   0.691   1.728  H5    ABL  41  
ABL  H61   H6AA  H  0  1  N  N  N  31.363  27.780   9.898   3.673   2.845   1.374  H61   ABL  42  
ABL  H62   H6AB  H  0  1  N  N  N  32.200  26.498  10.864   2.737   3.101  -0.119  H62   ABL  43  
ABL  HO6   HO6A  H  0  1  N  Y  N  29.969  26.082  10.549   1.716   4.157   1.764  HO6   ABL  44  
#   #
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
ABL  C1A  O1A   DOUB  N  N   1  
ABL  C1A  C2A   SING  N  N   2  
ABL  C1A  N5    SING  N  N   3  
ABL  C2A  O2A   SING  N  N   4  
ABL  C2A  C3A   SING  N  N   5  
ABL  C3A  O3A   SING  N  N   6  
ABL  C3A  C4A   SING  N  N   7  
ABL  C4A  O1    SING  N  N   8  
ABL  C4A  C5A   SING  N  N   9  
ABL  O1   C1    SING  N  N  10  
ABL  C5A  N5    SING  N  N  11  
ABL  C5A  C6A   SING  N  N  12  
ABL  C6A  O6A   SING  N  N  13  
ABL  C1   C2    SING  N  N  14  
ABL  C1   O5    SING  N  N  15  
ABL  C2   O2    SING  N  N  16  
ABL  C2   C3    SING  N  N  17  
ABL  C3   O3    SING  N  N  18  
ABL  C3   C4    SING  N  N  19  
ABL  C4   O4    SING  N  N  20  
ABL  C4   C5    SING  N  N  21  
ABL  C5   O5    SING  N  N  22  
ABL  C5   C6    SING  N  N  23  
ABL  C6   O6    SING  N  N  24  
ABL  C2A  H2A   SING  N  N  25  
ABL  O2A  HO2A  SING  N  N  26  
ABL  C3A  H3A   SING  N  N  27  
ABL  O3A  HO3A  SING  N  N  28  
ABL  C4A  H4A   SING  N  N  29  
ABL  C5A  H5A   SING  N  N  30  
ABL  N5   HN5   SING  N  N  31  
ABL  C6A  H6    SING  N  N  32  
ABL  C6A  H6A   SING  N  N  33  
ABL  O6A  HO6A  SING  N  N  34  
ABL  C1   H1    SING  N  N  35  
ABL  C2   H2    SING  N  N  36  
ABL  O2   HO2   SING  N  N  37  
ABL  C3   H3    SING  N  N  38  
ABL  O3   HO3   SING  N  N  39  
ABL  C4   H4    SING  N  N  40  
ABL  O4   HO4   SING  N  N  41  
ABL  C5   H5    SING  N  N  42  
ABL  C6   H61   SING  N  N  43  
ABL  C6   H62   SING  N  N  44  
ABL  O6   HO6   SING  N  N  45  
#   #
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
ABL  SMILES            ACDLabs               12.01  "O=C2NC(C(OC1OC(C(O)C(O)C1O)CO)C(O)C2O)CO"  
ABL  SMILES_CANONICAL  CACTVS                3.370  "OC[C@H]1NC(=O)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O"  
ABL  SMILES            CACTVS                3.370  "OC[CH]1NC(=O)[CH](O)[CH](O)[CH]1O[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O"  
ABL  SMILES_CANONICAL  "OpenEye OEToolkits"  1.7.2  "C([C@@H]1[C@H]([C@@H]([C@H](C(=O)N1)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O"  
ABL  SMILES            "OpenEye OEToolkits"  1.7.2  "C(C1C(C(C(C(=O)N1)O)O)OC2C(C(C(C(O2)CO)O)O)O)O"  
ABL  InChI             InChI                 1.03   "InChI=1S/C12H21NO10/c14-1-3-10(7(18)8(19)11(21)13-3)23-12-9(20)6(17)5(16)4(2-15)22-12/h3-10,12,14-20H,1-2H2,(H,13,21)/t3-,4-,5-,6+,7-,8-,9-,10-,12+/m1/s1"  
ABL  InChIKey          InChI                 1.03   WXSNJJDPPISYEF-ZNLUKOTNSA-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
ABL  "SYSTEMATIC NAME"            ACDLabs               12.01  "(2R,3R,4R,5R)-4,5-dihydroxy-2-(hydroxymethyl)-6-oxopiperidin-3-yl beta-D-glucopyranoside"  
ABL  "SYSTEMATIC NAME"            "OpenEye OEToolkits"  1.7.2  
;(3R,4R,5R,6R)-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3,4-bis(oxidany
l)piperidin-2-one
;
  
ABL  "IUPAC CARBOHYDRATE SYMBOL"  PDB-CARE              1.0    "5-amino-5-deoxy-cellobiono-1,5-lactam"  
#
_pdbx_chem_comp_related.comp_id            ABL
_pdbx_chem_comp_related.related_comp_id    BGC
_pdbx_chem_comp_related.relationship_type  "Carbohydrate core"
_pdbx_chem_comp_related.details            ?
#   #
loop_
_pdbx_chem_comp_atom_related.ordinal
_pdbx_chem_comp_atom_related.comp_id
_pdbx_chem_comp_atom_related.atom_id
_pdbx_chem_comp_atom_related.related_comp_id
_pdbx_chem_comp_atom_related.related_atom_id
_pdbx_chem_comp_atom_related.related_type
 1  ABL  C1   BGC  C1   "Carbohydrate core"  
 2  ABL  C2   BGC  C2   "Carbohydrate core"  
 3  ABL  C3   BGC  C3   "Carbohydrate core"  
 4  ABL  C4   BGC  C4   "Carbohydrate core"  
 5  ABL  C5   BGC  C5   "Carbohydrate core"  
 6  ABL  C6   BGC  C6   "Carbohydrate core"  
 7  ABL  O2   BGC  O2   "Carbohydrate core"  
 8  ABL  O3   BGC  O3   "Carbohydrate core"  
 9  ABL  O1   BGC  O1   "Carbohydrate core"  
10  ABL  O4   BGC  O4   "Carbohydrate core"  
11  ABL  O5   BGC  O5   "Carbohydrate core"  
12  ABL  O6   BGC  O6   "Carbohydrate core"  
13  ABL  H1   BGC  H1   "Carbohydrate core"  
14  ABL  H2   BGC  H2   "Carbohydrate core"  
15  ABL  H3   BGC  H3   "Carbohydrate core"  
16  ABL  H4   BGC  H4   "Carbohydrate core"  
17  ABL  H5   BGC  H5   "Carbohydrate core"  
18  ABL  H61  BGC  H61  "Carbohydrate core"  
19  ABL  H62  BGC  H62  "Carbohydrate core"  
20  ABL  HO2  BGC  HO2  "Carbohydrate core"  
21  ABL  HO3  BGC  HO3  "Carbohydrate core"  
22  ABL  HO4  BGC  HO4  "Carbohydrate core"  
23  ABL  HO6  BGC  HO6  "Carbohydrate core"  
#   #
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
ABL  "CARBOHYDRATE ISOMER"                  D         PDB  ?  
ABL  "CARBOHYDRATE RING"                    pyranose  PDB  ?  
ABL  "CARBOHYDRATE ANOMER"                  beta      PDB  ?  
ABL  "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
ABL  "Create component"          2003-01-02  RCSB  
ABL  "Other modification"        2011-05-12  RCSB  
ABL  "Modify descriptor"         2011-06-04  RCSB  
ABL  "Other modification"        2020-07-03  RCSB  
ABL  "Modify parent residue"     2020-07-17  RCSB  
ABL  "Modify synonyms"           2020-07-17  RCSB  
ABL  "Modify linking type"       2020-07-17  RCSB  
ABL  "Modify atom id"            2020-07-17  RCSB  
ABL  "Modify component atom id"  2020-07-17  RCSB  
ABL  "Modify leaving atom flag"  2020-07-17  RCSB  
##
