data_TCB
# 
_chem_comp.id                                    TCB 
_chem_comp.name                                  THIOCELLOBIOSE 
_chem_comp.type                                  SACCHARIDE 
_chem_comp.pdbx_type                             ATOMS 
_chem_comp.formula                               "C12 H22 O10 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2001-04-16 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        358.362 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     TCB 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1IEX 
_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 
TCB C1     C1     C 0 1 N N S 25.339 26.787 36.448 -0.651 0.056  -1.305 C1     TCB 1  
TCB C2     C2     C 0 1 N N R 24.386 25.905 37.476 -1.587 0.312  -2.488 C2     TCB 2  
TCB C3     C3     C 0 1 N N S 23.711 24.649 36.751 -1.051 -0.428 -3.718 C3     TCB 3  
TCB C4     C4     C 0 1 N N S 23.104 25.040 35.272 0.408  -0.014 -3.940 C4     TCB 4  
TCB C5     C5     C 0 1 N N R 24.286 25.692 34.398 1.194  -0.246 -2.647 C5     TCB 5  
TCB C6     C6     C 0 1 N N N 23.991 26.207 32.955 2.660  0.130  -2.869 C6     TCB 6  
TCB O2     O2     O 0 1 N N N 25.137 25.473 38.569 -2.897 -0.166 -2.173 O2     TCB 7  
TCB O3     O3     O 0 1 N N N 22.695 24.140 37.608 -1.830 -0.080 -4.864 O3     TCB 8  
TCB O4     O4     O 0 1 N N N 22.507 23.943 34.683 0.973  -0.800 -4.991 O4     TCB 9  
TCB O5     O5     O 0 1 N N N 24.696 26.879 35.109 0.650  0.557  -1.602 O5     TCB 10 
TCB O6     O6     O 0 1 N N N 23.147 27.402 32.992 3.422  -0.222 -1.713 O6     TCB 11 
TCB "C1'"  "C1'"  C 0 1 N N R 26.118 32.627 35.157 0.733  -0.013 4.052  "C1'"  TCB 12 
TCB "C2'"  "C2'"  C 0 1 N N R 25.171 31.680 34.264 1.635  -0.190 2.829  "C2'"  TCB 13 
TCB "C3'"  "C3'"  C 0 1 N N R 24.637 30.413 35.117 0.986  0.497  1.622  "C3'"  TCB 14 
TCB "C4'"  "C4'"  C 0 1 N N S 25.888 29.543 35.925 -0.442 -0.036 1.464  "C4'"  TCB 15 
TCB "C5'"  "C5'"  C 0 1 N N R 26.802 30.665 36.692 -1.187 0.128  2.791  "C5'"  TCB 16 
TCB "C6'"  "C6'"  C 0 1 N N N 28.189 30.177 37.307 -2.624 -0.373 2.632  "C6'"  TCB 17 
TCB "O1'"  "O1'"  O 0 1 N Y N 26.758 33.707 34.369 1.347  -0.627 5.187  "O1'"  TCB 18 
TCB "O2'"  "O2'"  O 0 1 N N N 24.020 32.400 33.758 2.912  0.398  3.087  "O2'"  TCB 19 
TCB "O3'"  "O3'"  O 0 1 N N N 23.838 29.686 34.083 1.743  0.214  0.444  "O3'"  TCB 20 
TCB "S4'"  "S4'"  S 0 1 N N N 25.339 28.409 37.240 -1.298 0.896  0.166  "S4'"  TCB 21 
TCB "O5'"  "O5'"  O 0 1 N N N 27.189 31.779 35.775 -0.533 -0.624 3.810  "O5'"  TCB 22 
TCB "O6'"  "O6'"  O 0 1 N N N 28.047 29.546 38.598 -3.321 -0.220 3.870  "O6'"  TCB 23 
TCB H1     H1     H 0 1 N N N 26.354 26.355 36.287 -0.592 -1.014 -1.114 H1     TCB 24 
TCB H2     H2     H 0 1 N N N 23.563 26.573 37.821 -1.630 1.381  -2.695 H2     TCB 25 
TCB H3     H3     H 0 1 N N N 24.486 23.868 36.567 -1.106 -1.503 -3.551 H3     TCB 26 
TCB H4     H4     H 0 1 N N N 22.291 25.798 35.358 0.451  1.040  -4.210 H4     TCB 27 
TCB H5     H5     H 0 1 N N N 25.006 24.850 34.272 1.128  -1.297 -2.367 H5     TCB 28 
TCB H61    1H6    H 0 1 N N N 24.929 26.382 32.379 2.737  1.203  -3.041 H61    TCB 29 
TCB H62    2H6    H 0 1 N N N 23.548 25.408 32.314 3.046  -0.405 -3.736 H62    TCB 30 
TCB HO2    HO2    H 0 1 N N N 24.590 24.967 39.158 -3.192 0.320  -1.391 HO2    TCB 31 
TCB HO3    HO3    H 0 1 N N N 22.294 23.394 37.177 -2.740 -0.347 -4.675 HO3    TCB 32 
TCB HO4    HO4    H 0 1 N N N 22.156 24.168 33.829 0.445  -0.630 -5.782 HO4    TCB 33 
TCB HO6    HO6    H 0 1 N N N 22.967 27.715 32.113 4.338  0.031  -1.893 HO6    TCB 34 
TCB "H1'"  "H1'"  H 0 1 N N N 25.478 33.114 35.929 0.591  1.049  4.247  "H1'"  TCB 35 
TCB "H2'"  "H2'"  H 0 1 N N N 25.795 31.327 33.410 1.760  -1.252 2.618  "H2'"  TCB 36 
TCB "H3'"  "H3'"  H 0 1 N N N 24.016 30.660 36.010 0.955  1.574  1.788  "H3'"  TCB 37 
TCB "H4'"  "H4'"  H 0 1 N N N 26.395 28.929 35.144 -0.409 -1.091 1.193  "H4'"  TCB 38 
TCB "H5'"  "H5'"  H 0 1 N N N 26.119 30.958 37.523 -1.200 1.182  3.070  "H5'"  TCB 39 
TCB "H6'1" "1H6'" H 0 0 N N N 28.725 29.507 36.594 -3.127 0.204  1.858  "H6'1" TCB 40 
TCB "H6'2" "2H6'" H 0 0 N N N 28.920 31.017 37.354 -2.612 -1.426 2.350  "H6'2" TCB 41 
TCB "HO1'" "'HO1" H 0 0 N N N 27.316 34.265 34.896 0.751  -0.490 5.935  "HO1'" TCB 42 
TCB "HO2'" "'HO2" H 0 0 N N N 23.461 31.841 33.231 3.281  -0.060 3.855  "HO2'" TCB 43 
TCB "HO3'" "'HO3" H 0 0 N N N 23.524 28.942 34.583 2.602  0.644  0.554  "HO3'" TCB 44 
TCB "HO6'" "'HO6" H 0 0 N N N 28.873 29.255 38.964 -4.220 -0.547 3.727  "HO6'" TCB 45 
# 
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 
TCB C1    C2     SING N N 1  
TCB C1    O5     SING N N 2  
TCB C1    "S4'"  SING N N 3  
TCB C1    H1     SING N N 4  
TCB C2    C3     SING N N 5  
TCB C2    O2     SING N N 6  
TCB C2    H2     SING N N 7  
TCB C3    C4     SING N N 8  
TCB C3    O3     SING N N 9  
TCB C3    H3     SING N N 10 
TCB C4    C5     SING N N 11 
TCB C4    O4     SING N N 12 
TCB C4    H4     SING N N 13 
TCB C5    C6     SING N N 14 
TCB C5    O5     SING N N 15 
TCB C5    H5     SING N N 16 
TCB C6    O6     SING N N 17 
TCB C6    H61    SING N N 18 
TCB C6    H62    SING N N 19 
TCB O2    HO2    SING N N 20 
TCB O3    HO3    SING N N 21 
TCB O4    HO4    SING N N 22 
TCB O6    HO6    SING N N 23 
TCB "C1'" "C2'"  SING N N 24 
TCB "C1'" "O1'"  SING N N 25 
TCB "C1'" "O5'"  SING N N 26 
TCB "C1'" "H1'"  SING N N 27 
TCB "C2'" "C3'"  SING N N 28 
TCB "C2'" "O2'"  SING N N 29 
TCB "C2'" "H2'"  SING N N 30 
TCB "C3'" "C4'"  SING N N 31 
TCB "C3'" "O3'"  SING N N 32 
TCB "C3'" "H3'"  SING N N 33 
TCB "C4'" "C5'"  SING N N 34 
TCB "C4'" "S4'"  SING N N 35 
TCB "C4'" "H4'"  SING N N 36 
TCB "C5'" "C6'"  SING N N 37 
TCB "C5'" "O5'"  SING N N 38 
TCB "C5'" "H5'"  SING N N 39 
TCB "C6'" "O6'"  SING N N 40 
TCB "C6'" "H6'1" SING N N 41 
TCB "C6'" "H6'2" SING N N 42 
TCB "O1'" "HO1'" SING N N 43 
TCB "O2'" "HO2'" SING N N 44 
TCB "O3'" "HO3'" SING N N 45 
TCB "O6'" "HO6'" SING N N 46 
# 
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 
TCB SMILES           ACDLabs              10.04 S(C1C(OC(O)C(O)C1O)CO)C2OC(C(O)C(O)C2O)CO                                                                                                 
TCB InChI            InChI                1.02b InChI=1/C12H22O10S/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11-,12+/m1/s1 
TCB InChIKey         InChI                1.02b VDQIIPZYLPYPNM-QRZGKKJRBE                                                                                                                 
TCB SMILES_CANONICAL CACTVS               3.341 OC[C@H]1O[C@@H](S[C@@H]2[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O                                                     
TCB SMILES           CACTVS               3.341 OC[CH]1O[CH](S[CH]2[CH](CO)O[CH](O)[CH](O)[CH]2O)[CH](O)[CH](O)[CH]1O                                                                     
TCB SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)S[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O)CO)O)O)O)O                                                  
TCB SMILES           "OpenEye OEToolkits" 1.5.0 C(C1C(C(C(C(O1)SC2C(OC(C(C2O)O)O)CO)O)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 
TCB "SYSTEMATIC NAME" ACDLabs              10.04 4-S-beta-D-glucopyranosyl-4-thio-beta-D-glucopyranose                                                                         
TCB "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]sulfanyl-oxane-3,4,5-triol 
# 
