data_Z2T
#

_chem_comp.id                                   Z2T
_chem_comp.name                                 "(1S)-1,5-anhydro-1-(3-chloro-2-hydroxy-5-methoxyphenyl)-D-glucitol"
_chem_comp.type                                 D-saccharide
_chem_comp.pdbx_type                            ATOMS
_chem_comp.formula                              "C13 H17 Cl O7"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2010-07-01
_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                       320.723
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    Z2T
_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       3NP9
_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
Z2T  C1A  C1      C   0  1  Y  N  N  33.638  23.978  30.133   1.656  -0.850  -0.585  C1A  Z2T   1  
Z2T  O1   O1      O   0  1  N  N  N  32.291  24.135  30.335   1.302  -2.015  -1.191  O1   Z2T   2  
Z2T  C2A  C2      C   0  1  Y  N  N  34.127  23.439  28.946   0.678   0.041  -0.171  C2A  Z2T   3  
Z2T  C3A  C3      C   0  1  Y  N  N  35.502  23.286  28.763   1.037   1.225   0.445  C3A  Z2T   4  
Z2T  C4A  C4      C   0  1  Y  N  N  36.396  23.684  29.758   2.376   1.521   0.650  C4A  Z2T   5  
Z2T  O4A  O4      O   0  1  N  N  N  37.729  23.525  29.538   2.729   2.686   1.256  O4A  Z2T   6  
Z2T  C5A  C5      C   0  1  Y  N  N  35.908  24.231  30.946   3.355   0.630   0.237  C5A  Z2T   7  
Z2T  C6A  C6      C   0  1  Y  N  N  34.532  24.376  31.122   2.996  -0.556  -0.375  C6A  Z2T   8  
Z2T  CL6  CL6     CL  0  1  N  N  N  33.905  25.034  32.582   4.221  -1.674  -0.887  CL6  Z2T   9  
Z2T  C7   C7      C   0  1  N  N  N  38.532  23.689  30.710   4.126   2.927   1.435  C7   Z2T  10  
Z2T  C1   "C1'"   C   0  1  N  N  S  33.146  22.983  27.867  -0.778  -0.281  -0.393  C1   Z2T  11  
Z2T  C2   "C2'"   C   0  1  N  N  R  33.610  23.159  26.415  -1.290  -1.149   0.759  C2   Z2T  12  
Z2T  O2   "O2'"   O   0  1  N  N  N  33.865  24.547  26.136  -0.576  -2.387   0.778  O2   Z2T  13  
Z2T  C3   "C3'"   C   0  1  N  N  R  32.549  22.568  25.464  -2.784  -1.422   0.557  C3   Z2T  14  
Z2T  O3   "O3'"   O   0  1  N  N  N  33.007  22.642  24.113  -3.287  -2.170   1.665  O3   Z2T  15  
Z2T  C4   "C4'"   C   0  1  N  N  S  32.243  21.103  25.823  -3.527  -0.086   0.460  C4   Z2T  16  
Z2T  O4   "O4'"   O   0  1  N  N  N  31.083  20.664  25.111  -4.911  -0.327   0.199  O4   Z2T  17  
Z2T  C5   "C5'"   C   0  1  N  N  R  31.998  20.918  27.337  -2.928   0.741  -0.680  C5   Z2T  18  
Z2T  O5   "O5'"   O   0  1  N  N  N  33.038  21.549  28.129  -1.531   0.932  -0.446  O5   Z2T  19  
Z2T  C6   "C6'"   C   0  1  N  N  N  31.926  19.436  27.748  -3.625   2.102  -0.744  C6   Z2T  20  
Z2T  O6   "O6'"   O   0  1  N  N  N  33.040  18.721  27.196  -3.149   2.828  -1.879  O6   Z2T  21  
Z2T  HO1  HO1     H   0  1  N  N  N  32.141  24.514  31.193   1.164  -2.751  -0.579  HO1  Z2T  22  
Z2T  H3A  H3      H   0  1  N  N  N  35.877  22.857  27.845   0.275   1.919   0.767  H3A  Z2T  23  
Z2T  H5A  H5      H   0  1  N  N  N  36.591  24.540  31.723   4.398   0.861   0.397  H5A  Z2T  24  
Z2T  H7   H7      H   0  1  N  N  N  39.592  23.546  30.452   4.620   2.941   0.463  H7   Z2T  25  
Z2T  H7A  H7A     H   0  1  N  N  N  38.387  24.701  31.115   4.269   3.888   1.929  H7A  Z2T  26  
Z2T  H7B  H7B     H   0  1  N  N  N  38.235  22.946  31.465   4.556   2.135   2.049  H7B  Z2T  27  
Z2T  H1   "H1'"   H   0  1  N  N  N  32.226  23.583  27.931  -0.891  -0.820  -1.334  H1   Z2T  28  
Z2T  H2   "H2'"   H   0  1  N  N  N  34.554  22.617  26.257  -1.140  -0.627   1.704  H2   Z2T  29  
Z2T  HO2  "HO2'"  H   0  1  N  Y  N  34.151  24.642  25.235  -0.850  -2.988   1.485  HO2  Z2T  30  
Z2T  H3   "H3'"   H   0  1  N  N  N  31.626  23.157  25.573  -2.930  -1.988  -0.363  H3   Z2T  31  
Z2T  HO3  "HO3'"  H   0  1  N  Y  N  32.348  22.276  23.534  -4.230  -2.379   1.604  HO3  Z2T  32  
Z2T  H4   "H4'"   H   0  1  N  N  N  33.121  20.505  25.539  -3.422   0.458   1.399  H4   Z2T  33  
Z2T  HO4  "HO4'"  H   0  1  N  Y  N  30.897  19.760  25.335  -5.354  -0.851   0.881  HO4  Z2T  34  
Z2T  H5   "H5'"   H   0  1  N  N  N  31.027  21.396  27.533  -3.070   0.215  -1.624  H5   Z2T  35  
Z2T  H61  "H6'"   H   0  1  N  N  N  31.953  19.361  28.845  -4.702   1.955  -0.833  H61  Z2T  36  
Z2T  H62  "H6'A"  H   0  1  N  N  N  30.990  18.999  27.371  -3.409   2.664   0.164  H62  Z2T  37  
Z2T  HO6  "HO6'"  H   0  1  N  Y  N  32.990  17.808  27.453  -3.548   3.702  -1.983  HO6  Z2T  38  
#   #
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
Z2T  C2A  C1A  DOUB  Y  N   1  
Z2T  C1A  O1   SING  N  N   2  
Z2T  C1A  C6A  SING  Y  N   3  
Z2T  O1   HO1  SING  N  N   4  
Z2T  C1   C2A  SING  N  N   5  
Z2T  C3A  C2A  SING  Y  N   6  
Z2T  C3A  C4A  DOUB  Y  N   7  
Z2T  C3A  H3A  SING  N  N   8  
Z2T  O4A  C4A  SING  N  N   9  
Z2T  C4A  C5A  SING  Y  N  10  
Z2T  O4A  C7   SING  N  N  11  
Z2T  C5A  C6A  DOUB  Y  N  12  
Z2T  C5A  H5A  SING  N  N  13  
Z2T  C6A  CL6  SING  N  N  14  
Z2T  C7   H7   SING  N  N  15  
Z2T  C7   H7A  SING  N  N  16  
Z2T  C7   H7B  SING  N  N  17  
Z2T  C2   C1   SING  N  N  18  
Z2T  C1   O5   SING  N  N  19  
Z2T  C1   H1   SING  N  N  20  
Z2T  C3   C2   SING  N  N  21  
Z2T  O2   C2   SING  N  N  22  
Z2T  C2   H2   SING  N  N  23  
Z2T  O2   HO2  SING  N  N  24  
Z2T  O3   C3   SING  N  N  25  
Z2T  C3   C4   SING  N  N  26  
Z2T  C3   H3   SING  N  N  27  
Z2T  O3   HO3  SING  N  N  28  
Z2T  O4   C4   SING  N  N  29  
Z2T  C4   C5   SING  N  N  30  
Z2T  C4   H4   SING  N  N  31  
Z2T  O4   HO4  SING  N  N  32  
Z2T  C5   C6   SING  N  N  33  
Z2T  C5   O5   SING  N  N  34  
Z2T  C5   H5   SING  N  N  35  
Z2T  O6   C6   SING  N  N  36  
Z2T  C6   H61  SING  N  N  37  
Z2T  C6   H62  SING  N  N  38  
Z2T  O6   HO6  SING  N  N  39  
#   #
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
Z2T  SMILES            ACDLabs               12.01  "Clc1cc(OC)cc(c1O)C2OC(CO)C(O)C(O)C2O"  
Z2T  SMILES_CANONICAL  CACTVS                3.370  "COc1cc(Cl)c(O)c(c1)[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O"  
Z2T  SMILES            CACTVS                3.370  "COc1cc(Cl)c(O)c(c1)[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O"  
Z2T  SMILES_CANONICAL  "OpenEye OEToolkits"  1.7.0  "COc1cc(c(c(c1)Cl)O)[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O"  
Z2T  SMILES            "OpenEye OEToolkits"  1.7.0  "COc1cc(c(c(c1)Cl)O)C2C(C(C(C(O2)CO)O)O)O"  
Z2T  InChI             InChI                 1.03   "InChI=1S/C13H17ClO7/c1-20-5-2-6(9(16)7(14)3-5)13-12(19)11(18)10(17)8(4-15)21-13/h2-3,8,10-13,15-19H,4H2,1H3/t8-,10-,11+,12-,13+/m1/s1"  
Z2T  InChIKey          InChI                 1.03   MBLREHINSXJTTD-ZMHPAJMFSA-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
Z2T  "SYSTEMATIC NAME"  ACDLabs               12.01  "(1S)-1,5-anhydro-1-(3-chloro-2-hydroxy-5-methoxyphenyl)-D-glucitol"  
Z2T  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.7.0  "(2S,3R,4R,5S,6R)-2-(3-chloro-2-hydroxy-5-methoxy-phenyl)-6-(hydroxymethyl)oxane-3,4,5-triol"  
#   #
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
Z2T  "CARBOHYDRATE ISOMER"                  D         PDB  ?  
Z2T  "CARBOHYDRATE RING"                    pyranose  PDB  ?  
Z2T  "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
Z2T  "Create component"          2010-07-01  RCSB  
Z2T  "Modify aromatic_flag"      2011-06-04  RCSB  
Z2T  "Modify descriptor"         2011-06-04  RCSB  
Z2T  "Other modification"        2020-07-03  RCSB  
Z2T  "Modify internal type"      2020-07-17  RCSB  
Z2T  "Modify linking type"       2020-07-17  RCSB  
Z2T  "Modify atom id"            2020-07-17  RCSB  
Z2T  "Modify component atom id"  2020-07-17  RCSB  
Z2T  "Modify leaving atom flag"  2020-07-17  RCSB  
##
