data_KBA
#

_chem_comp.id                                   KBA
_chem_comp.name                                 "2-(1H-1,2,3-triazol-1-yl)ethyl 6-deoxy-alpha-L-galactopyranoside"
_chem_comp.type                                 L-saccharide
_chem_comp.pdbx_type                            ATOMS
_chem_comp.formula                              "C10 H17 N3 O5"
_chem_comp.mon_nstd_parent_comp_id              FUC
_chem_comp.pdbx_synonyms                        
;(2~{S},3~{S},4~{R},5~{S},6~{R})-2-methyl-6-[2-(1,2,3-triazol-1-yl)ethoxy]oxane-3,4,5-triol;
2-(1H-1,2,3-triazol-1-yl)ethyl 6-deoxy-alpha-L-galactoside; 2-(1H-1,2,3-triazol-1-yl)ethyl 6-deoxy-L-galactoside;
2-(1H-1,2,3-triazol-1-yl)ethyl 6-deoxy-galactoside
;

_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2018-06-28
_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                       259.259
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    KBA
_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       6GY9
_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  KBA  "(2~{S},3~{S},4~{R},5~{S},6~{R})-2-methyl-6-[2-(1,2,3-triazol-1-yl)ethoxy]oxane-3,4,5-triol"  PDB  ?  
2  KBA  "2-(1H-1,2,3-triazol-1-yl)ethyl 6-deoxy-alpha-L-galactoside"                                  PDB  ?  
3  KBA  "2-(1H-1,2,3-triazol-1-yl)ethyl 6-deoxy-L-galactoside"                                        PDB  ?  
4  KBA  "2-(1H-1,2,3-triazol-1-yl)ethyl 6-deoxy-galactoside"                                          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
KBA  C04  C04  C  0  1  N  N  N  1.617   5.347  43.231  -1.246  -0.373   0.356  C04  KBA   1  
KBA  C05  C05  C  0  1  N  N  N  1.120   5.805  44.607  -2.234  -0.720  -0.760  C05  KBA   2  
KBA  C06  C06  C  0  1  Y  N  N  1.073   8.363  45.011  -4.362   0.562  -1.119  C06  KBA   3  
KBA  C07  C07  C  0  1  Y  N  N  1.900   9.276  45.559  -5.501   0.725  -0.406  C07  KBA   4  
KBA  C1   C1   C  0  1  N  N  R  2.623   6.594  41.203   1.064  -0.547   0.971  C1   KBA   5  
KBA  C2   C2   C  0  1  N  N  S  2.305   7.645  40.161   2.390  -1.177   0.535  C2   KBA   6  
KBA  C3   C3   C  0  1  N  N  R  2.247   9.004  40.850   2.839  -0.541  -0.784  C3   KBA   7  
KBA  C4   C4   C  0  1  N  N  S  3.539   9.308  41.611   2.951   0.975  -0.595  C4   KBA   8  
KBA  C5   C5   C  0  1  N  N  S  3.979   8.130  42.500   1.604   1.522  -0.116  C5   KBA   9  
KBA  C6   C6   C  0  1  N  N  N  5.423   8.283  42.979   1.724   3.027   0.132  C6   KBA  10  
KBA  N01  N01  N  0  1  Y  N  N  1.676   7.100  45.091  -3.573  -0.258  -0.387  N01  KBA  11  
KBA  N02  N02  N  0  1  Y  N  N  3.053   8.650  46.000  -5.355   0.007   0.713  N02  KBA  12  
KBA  N03  N03  N  0  1  Y  N  N  2.980   7.245  45.731  -4.202  -0.564   0.694  N03  KBA  13  
KBA  O1   O03  O  0  1  N  N  N  1.752   6.444  42.332   0.061  -0.823  -0.008  O1   KBA  14  
KBA  O2   O2   O  0  1  N  N  N  1.052   7.285  39.585   2.212  -2.583   0.351  O2   KBA  15  
KBA  O3   O3   O  0  1  N  N  N  1.952  10.051  39.924   4.112  -1.071  -1.161  O3   KBA  16  
KBA  O4   O4   O  0  1  N  N  N  4.604   9.625  40.709   3.957   1.262   0.378  O4   KBA  17  
KBA  O5   O5   O  0  1  N  N  N  3.886   6.873  41.821   1.230   0.867   1.098  O5   KBA  18  
KBA  H1A  H1   H  0  1  N  N  N  0.897   4.628  42.812  -1.230   0.707   0.504  H1A  KBA  19  
KBA  H2A  H2   H  0  1  N  N  N  2.596   4.859  43.349  -1.554  -0.862   1.280  H2A  KBA  20  
KBA  H3A  H3   H  0  1  N  N  N  0.026   5.904  44.557  -1.925  -0.230  -1.684  H3A  KBA  21  
KBA  H4A  H4   H  0  1  N  N  N  1.385   5.028  45.339  -2.250  -1.799  -0.908  H4A  KBA  22  
KBA  H5A  H5   H  0  1  N  N  N  0.104   8.571  44.581  -4.131   0.995  -2.081  H5A  KBA  23  
KBA  H6   H6   H  0  1  N  N  N  1.694  10.333  45.641  -6.359   1.319  -0.685  H6   KBA  24  
KBA  H1   H7   H  0  1  N  N  N  2.694   5.626  40.685   0.761  -0.965   1.930  H1   KBA  25  
KBA  H2   H8   H  0  1  N  N  N  3.097   7.657  39.397   3.145  -1.002   1.301  H2   KBA  26  
KBA  H3   H9   H  0  1  N  N  N  1.436   8.958  41.592   2.108  -0.759  -1.562  H3   KBA  27  
KBA  H4   H10  H  0  1  N  N  N  3.351  10.171  42.266   3.217   1.441  -1.544  H4   KBA  28  
KBA  H5   H11  H  0  1  N  N  N  3.327   8.113  43.386   0.846   1.339  -0.877  H5   KBA  29  
KBA  H61  H12  H  0  1  N  N  N  5.694   7.423  43.608   2.010   3.526  -0.793  H61  KBA  30  
KBA  H62  H13  H  0  1  N  N  N  6.095   8.327  42.109   0.765   3.417   0.474  H62  KBA  31  
KBA  H63  H14  H  0  1  N  N  N  5.519   9.210  43.564   2.482   3.210   0.894  H63  KBA  32  
KBA  HO2  H15  H  0  1  N  Y  N  1.128   6.435  39.167   1.927  -3.051   1.148  HO2  KBA  33  
KBA  HO3  H16  H  0  1  N  Y  N  1.923  10.882  40.384   4.116  -2.029  -1.291  HO3  KBA  34  
KBA  HO4  H17  H  0  1  N  Y  N  5.394   9.810  41.203   4.082   2.206   0.548  HO4  KBA  35  
#   #
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
KBA  O2   C2   SING  N  N   1  
KBA  O3   C3   SING  N  N   2  
KBA  C2   C3   SING  N  N   3  
KBA  C2   C1   SING  N  N   4  
KBA  O4   C4   SING  N  N   5  
KBA  C3   C4   SING  N  N   6  
KBA  C1   O5   SING  N  N   7  
KBA  C1   O1   SING  N  N   8  
KBA  C4   C5   SING  N  N   9  
KBA  O5   C5   SING  N  N  10  
KBA  O1   C04  SING  N  N  11  
KBA  C5   C6   SING  N  N  12  
KBA  C04  C05  SING  N  N  13  
KBA  C05  N01  SING  N  N  14  
KBA  C06  N01  SING  Y  N  15  
KBA  C06  C07  DOUB  Y  N  16  
KBA  N01  N03  SING  Y  N  17  
KBA  C07  N02  SING  Y  N  18  
KBA  N03  N02  DOUB  Y  N  19  
KBA  C04  H1A  SING  N  N  20  
KBA  C04  H2A  SING  N  N  21  
KBA  C05  H3A  SING  N  N  22  
KBA  C05  H4A  SING  N  N  23  
KBA  C06  H5A  SING  N  N  24  
KBA  C07  H6   SING  N  N  25  
KBA  C1   H1   SING  N  N  26  
KBA  C2   H2   SING  N  N  27  
KBA  C3   H3   SING  N  N  28  
KBA  C4   H4   SING  N  N  29  
KBA  C5   H5   SING  N  N  30  
KBA  C6   H61  SING  N  N  31  
KBA  C6   H62  SING  N  N  32  
KBA  C6   H63  SING  N  N  33  
KBA  O2   HO2  SING  N  N  34  
KBA  O3   HO3  SING  N  N  35  
KBA  O4   HO4  SING  N  N  36  
#   #
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
KBA  InChI             InChI                 1.03   "InChI=1S/C10H17N3O5/c1-6-7(14)8(15)9(16)10(18-6)17-5-4-13-3-2-11-12-13/h2-3,6-10,14-16H,4-5H2,1H3/t6-,7+,8+,9-,10+/m0/s1"  
KBA  InChIKey          InChI                 1.03   AQLGVIQGWAYMPY-LOLPMWEVSA-N  
KBA  SMILES_CANONICAL  CACTVS                3.385  "C[C@@H]1O[C@@H](OCCn2ccnn2)[C@@H](O)[C@H](O)[C@@H]1O"  
KBA  SMILES            CACTVS                3.385  "C[CH]1O[CH](OCCn2ccnn2)[CH](O)[CH](O)[CH]1O"  
KBA  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)OCCn2ccnn2)O)O)O"  
KBA  SMILES            "OpenEye OEToolkits"  2.0.6  "CC1C(C(C(C(O1)OCCn2ccnn2)O)O)O"  
#
_pdbx_chem_comp_identifier.comp_id          KBA
_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~{S},4~{R},5~{S},6~{R})-2-methyl-6-[2-(1,2,3-triazol-1-yl)ethoxy]oxane-3,4,5-triol"
#
_pdbx_chem_comp_related.comp_id            KBA
_pdbx_chem_comp_related.related_comp_id    FUC
_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  KBA  C1   FUC  C1   "Carbohydrate core"  
 2  KBA  C2   FUC  C2   "Carbohydrate core"  
 3  KBA  C3   FUC  C3   "Carbohydrate core"  
 4  KBA  C4   FUC  C4   "Carbohydrate core"  
 5  KBA  C5   FUC  C5   "Carbohydrate core"  
 6  KBA  C6   FUC  C6   "Carbohydrate core"  
 7  KBA  O1   FUC  O1   "Carbohydrate core"  
 8  KBA  O2   FUC  O2   "Carbohydrate core"  
 9  KBA  O3   FUC  O3   "Carbohydrate core"  
10  KBA  O4   FUC  O4   "Carbohydrate core"  
11  KBA  O5   FUC  O5   "Carbohydrate core"  
12  KBA  H4   FUC  H4   "Carbohydrate core"  
13  KBA  H5   FUC  H5   "Carbohydrate core"  
14  KBA  H61  FUC  H61  "Carbohydrate core"  
15  KBA  H62  FUC  H62  "Carbohydrate core"  
16  KBA  H63  FUC  H63  "Carbohydrate core"  
17  KBA  HO2  FUC  HO2  "Carbohydrate core"  
18  KBA  HO3  FUC  HO3  "Carbohydrate core"  
19  KBA  HO4  FUC  HO4  "Carbohydrate core"  
20  KBA  H1   FUC  H1   "Carbohydrate core"  
21  KBA  H2   FUC  H2   "Carbohydrate core"  
22  KBA  H3   FUC  H3   "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
KBA  "CARBOHYDRATE ISOMER"                  L         PDB  ?  
KBA  "CARBOHYDRATE RING"                    pyranose  PDB  ?  
KBA  "CARBOHYDRATE ANOMER"                  alpha     PDB  ?  
KBA  "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
KBA  "Create component"          2018-06-28  EBI   
KBA  "Initial release"           2018-08-22  RCSB  
KBA  "Other modification"        2020-07-03  RCSB  
KBA  "Modify parent residue"     2020-07-17  RCSB  
KBA  "Modify name"               2020-07-17  RCSB  
KBA  "Modify synonyms"           2020-07-17  RCSB  
KBA  "Modify internal type"      2020-07-17  RCSB  
KBA  "Modify linking type"       2020-07-17  RCSB  
KBA  "Modify atom id"            2020-07-17  RCSB  
KBA  "Modify component atom id"  2020-07-17  RCSB  
KBA  "Modify leaving atom flag"  2020-07-17  RCSB  
##
