data_Z9H
#

_chem_comp.id                                   Z9H
_chem_comp.name                                 "3,4-di-O-methyl-2,6-di-O-sulfo-alpha-D-glucopyranose"
_chem_comp.type                                 "D-saccharide, alpha linking"
_chem_comp.pdbx_type                            ATOMS
_chem_comp.formula                              "C8 H16 O12 S2"
_chem_comp.mon_nstd_parent_comp_id              GLC
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2012-12-17
_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                       368.335
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    Z9H
_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       1E03
_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
Z9H  O4    O4    O  0  1  N  N  N  53.712  -3.021   -8.830  -0.725  -2.644  -0.308  O4    Z9H   1  
Z9H  C7    C7    C  0  1  N  N  N  52.310  -3.248   -8.954  -0.592  -3.698   0.648  C7    Z9H   2  
Z9H  C4    C4    C  0  1  N  N  R  54.145  -1.800   -9.431  -0.187  -1.394   0.128  C4    Z9H   3  
Z9H  C5    C5    C  0  1  N  N  R  54.807  -2.104  -10.784  -1.054  -0.250  -0.405  C5    Z9H   4  
Z9H  O5    O5    O  0  1  N  N  N  55.176  -0.856  -11.417  -0.482   1.000  -0.017  O5    Z9H   5  
Z9H  C6    C6    C  0  1  N  N  N  53.806  -2.803  -11.734  -2.466  -0.367   0.173  C6    Z9H   6  
Z9H  O6    O6    O  0  1  N  N  N  53.824  -2.078  -12.963  -3.306   0.628  -0.415  O6    Z9H   7  
Z9H  S1    S1    S  0  1  N  N  N  52.496  -2.092  -13.858  -4.741   0.604   0.090  S1    Z9H   8  
Z9H  O7    O7    O  0  1  N  N  N  52.107  -0.725  -13.969  -4.737   1.204   1.489  O7    Z9H   9  
Z9H  O8    O8    O  0  1  N  N  N  51.546  -2.899  -13.167  -5.471   1.505  -0.731  O8    Z9H  10  
Z9H  O12   O12   O  0  1  N  N  N  52.927  -2.627  -15.103  -5.090  -0.766   0.242  O12   Z9H  11  
Z9H  C3    C3    C  0  1  N  N  S  55.171  -1.076   -8.552   1.239  -1.235  -0.407  C3    Z9H  12  
Z9H  O3    O3    O  0  1  N  N  N  54.590  -0.794   -7.283   2.073  -2.257   0.144  O3    Z9H  13  
Z9H  C8    C8    C  0  1  N  N  N  55.260  -1.470   -6.218   3.149  -2.651  -0.709  C8    Z9H  14  
Z9H  C2    C2    C  0  1  N  N  R  55.583   0.229   -9.276   1.776   0.140   0.001  C2    Z9H  15  
Z9H  O2    O2    O  0  1  N  N  N  56.662   0.852   -8.554   3.079   0.328  -0.555  O2    Z9H  16  
Z9H  S2    S2    S  0  1  N  N  N  56.257   2.134   -7.664   4.024   1.120   0.337  S2    Z9H  17  
Z9H  O9    O9    O  0  1  N  N  N  55.243   1.651   -6.789   3.244   2.145   0.938  O9    Z9H  18  
Z9H  O10   O10   O  0  1  N  N  N  55.780   3.108   -8.597   4.462   0.196   1.463  O10   Z9H  19  
Z9H  O11   O11   O  0  1  N  N  N  57.463   2.502   -6.989   5.184   1.383  -0.441  O11   Z9H  20  
Z9H  C1    C1    C  0  1  N  N  S  56.152  -0.125  -10.670   0.833   1.224  -0.528  C1    Z9H  21  
Z9H  O1    O1    O  0  1  N  Y  N  57.294  -0.943  -10.404   0.804   1.176  -1.956  O1    Z9H  22  
Z9H  HO1   HO1   H  0  1  N  Y  N  57.933  -0.444   -9.908   0.225   1.837  -2.360  HO1   Z9H  23  
Z9H  H11   H11   H  0  1  N  N  N  52.048  -4.201   -8.471  -1.033  -3.388   1.595  H11   Z9H  24  
Z9H  H12   H12   H  0  1  N  N  N  51.761  -2.428   -8.468  -1.106  -4.587   0.282  H12   Z9H  25  
Z9H  H13   H13   H  0  1  N  N  N  52.038  -3.290  -10.019   0.464  -3.924   0.795  H13   Z9H  26  
Z9H  H4    H4    H  0  1  N  N  N  53.287  -1.132   -9.599  -0.174  -1.363   1.218  H4    Z9H  27  
Z9H  H5    H5    H  0  1  N  N  N  55.686  -2.747  -10.633  -1.101  -0.306  -1.493  H5    Z9H  28  
Z9H  H61   H61   H  0  1  N  N  N  54.112  -3.845  -11.905  -2.867  -1.357  -0.045  H61   Z9H  29  
Z9H  H62   H62   H  0  1  N  N  N  52.796  -2.785  -11.299  -2.429  -0.220   1.253  H62   Z9H  30  
Z9H  HO7   HO7   H  0  1  N  N  N  52.214  -0.437  -14.868  -5.609   1.236   1.905  HO7   Z9H  31  
Z9H  H3    H3    H  0  1  N  N  N  56.059  -1.714   -8.437   1.232  -1.318  -1.494  H3    Z9H  32  
Z9H  H6    H6    H  0  1  N  N  N  54.776  -1.221   -5.262   3.735  -3.429  -0.219  H6    Z9H  33  
Z9H  H7    H7    H  0  1  N  N  N  55.208  -2.556   -6.383   2.748  -3.035  -1.647  H7    Z9H  34  
Z9H  H63   H63   H  0  1  N  N  N  56.313  -1.154   -6.188   3.787  -1.791  -0.911  H63   Z9H  35  
Z9H  H2    H2    H  0  1  N  N  N  54.716   0.899   -9.377   1.831   0.202   1.087  H2    Z9H  36  
Z9H  HO10  HO10  H  0  0  N  N  N  54.852   3.255   -8.456   5.070   0.605   2.094  HO10  Z9H  37  
Z9H  H1    H1    H  0  1  N  N  N  56.440   0.799  -11.193   1.188   2.203  -0.204  H1    Z9H  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
Z9H  O4   C7    SING  N  N   1  
Z9H  O4   C4    SING  N  N   2  
Z9H  C7   H11   SING  N  N   3  
Z9H  C7   H12   SING  N  N   4  
Z9H  C7   H13   SING  N  N   5  
Z9H  C4   C5    SING  N  N   6  
Z9H  C4   C3    SING  N  N   7  
Z9H  C4   H4    SING  N  N   8  
Z9H  C5   O5    SING  N  N   9  
Z9H  C5   C6    SING  N  N  10  
Z9H  C5   H5    SING  N  N  11  
Z9H  O5   C1    SING  N  N  12  
Z9H  C6   O6    SING  N  N  13  
Z9H  C6   H61   SING  N  N  14  
Z9H  C6   H62   SING  N  N  15  
Z9H  O6   S1    SING  N  N  16  
Z9H  S1   O7    SING  N  N  17  
Z9H  S1   O8    DOUB  N  N  18  
Z9H  S1   O12   DOUB  N  N  19  
Z9H  O7   HO7   SING  N  N  20  
Z9H  C3   O3    SING  N  N  21  
Z9H  C3   C2    SING  N  N  22  
Z9H  C3   H3    SING  N  N  23  
Z9H  O3   C8    SING  N  N  24  
Z9H  C8   H6    SING  N  N  25  
Z9H  C8   H7    SING  N  N  26  
Z9H  C8   H63   SING  N  N  27  
Z9H  C2   O2    SING  N  N  28  
Z9H  C2   C1    SING  N  N  29  
Z9H  C2   H2    SING  N  N  30  
Z9H  O2   S2    SING  N  N  31  
Z9H  S2   O9    DOUB  N  N  32  
Z9H  S2   O10   SING  N  N  33  
Z9H  S2   O11   DOUB  N  N  34  
Z9H  O10  HO10  SING  N  N  35  
Z9H  C1   O1    SING  N  N  36  
Z9H  C1   H1    SING  N  N  37  
Z9H  HO1  O1    SING  N  N  38  
#   #
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
Z9H  SMILES            ACDLabs               12.01  "O=S(=O)(O)OCC1OC(O)C(OS(=O)(=O)O)C(OC)C1OC"  
Z9H  InChI             InChI                 1.03   "InChI=1S/C8H16O12S2/c1-16-5-4(3-18-21(10,11)12)19-8(9)7(6(5)17-2)20-22(13,14)15/h4-9H,3H2,1-2H3,(H,10,11,12)(H,13,14,15)/t4-,5-,6+,7-,8+/m1/s1"  
Z9H  InChIKey          InChI                 1.03   KXJTXUUGBKCQJT-CBQIKETKSA-N  
Z9H  SMILES_CANONICAL  CACTVS                3.370  "CO[C@@H]1[C@@H](CO[S](O)(=O)=O)O[C@H](O)[C@H](O[S](O)(=O)=O)[C@H]1OC"  
Z9H  SMILES            CACTVS                3.370  "CO[CH]1[CH](CO[S](O)(=O)=O)O[CH](O)[CH](O[S](O)(=O)=O)[CH]1OC"  
Z9H  SMILES_CANONICAL  "OpenEye OEToolkits"  1.7.6  "CO[C@@H]1[C@H](O[C@@H]([C@@H]([C@H]1OC)OS(=O)(=O)O)O)COS(=O)(=O)O"  
Z9H  SMILES            "OpenEye OEToolkits"  1.7.6  "COC1C(OC(C(C1OC)OS(=O)(=O)O)O)COS(=O)(=O)O"  
#   #
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
Z9H  "SYSTEMATIC NAME"  ACDLabs               12.01  "3,4-di-O-methyl-2,6-di-O-sulfo-alpha-D-glucopyranose"  
Z9H  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.7.6  "[(2S,3R,4S,5R,6R)-4,5-dimethoxy-2-oxidanyl-6-(sulfooxymethyl)oxan-3-yl] hydrogen sulfate"  
#
_pdbx_chem_comp_related.comp_id            Z9H
_pdbx_chem_comp_related.related_comp_id    GLC
_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  Z9H  C1   GLC  C1   "Carbohydrate core"  
 2  Z9H  C2   GLC  C2   "Carbohydrate core"  
 3  Z9H  C3   GLC  C3   "Carbohydrate core"  
 4  Z9H  C4   GLC  C4   "Carbohydrate core"  
 5  Z9H  C5   GLC  C5   "Carbohydrate core"  
 6  Z9H  C6   GLC  C6   "Carbohydrate core"  
 7  Z9H  O1   GLC  O1   "Carbohydrate core"  
 8  Z9H  O2   GLC  O2   "Carbohydrate core"  
 9  Z9H  O3   GLC  O3   "Carbohydrate core"  
10  Z9H  O4   GLC  O4   "Carbohydrate core"  
11  Z9H  O5   GLC  O5   "Carbohydrate core"  
12  Z9H  O6   GLC  O6   "Carbohydrate core"  
13  Z9H  H1   GLC  H1   "Carbohydrate core"  
14  Z9H  H2   GLC  H2   "Carbohydrate core"  
15  Z9H  H3   GLC  H3   "Carbohydrate core"  
16  Z9H  H4   GLC  H4   "Carbohydrate core"  
17  Z9H  H5   GLC  H5   "Carbohydrate core"  
18  Z9H  H61  GLC  H61  "Carbohydrate core"  
19  Z9H  H62  GLC  H62  "Carbohydrate core"  
20  Z9H  HO1  GLC  HO1  "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
Z9H  "CARBOHYDRATE ISOMER"                  D         PDB  ?  
Z9H  "CARBOHYDRATE RING"                    pyranose  PDB  ?  
Z9H  "CARBOHYDRATE ANOMER"                  alpha     PDB  ?  
Z9H  "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
Z9H  "Create component"          2012-12-17  RCSB  
Z9H  "Modify atom id"            2020-05-09  RCSB  
Z9H  "Modify component atom id"  2020-07-17  RCSB  
Z9H  "Initial release"           2020-07-29  RCSB  
##
