data_CBI
# 
_chem_comp.id                                    CBI 
_chem_comp.name                                  CELLOBIOSE 
_chem_comp.type                                  SACCHARIDE 
_chem_comp.pdbx_type                             ATOMS 
_chem_comp.formula                               "C12 H22 O11" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_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                        342.296 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     CBI 
_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        3ENG 
_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 
CBI C1     C1     C 0 1 N N S -23.809 31.671 3.948  -0.462 0.267  -1.087 C1     CBI 1  
CBI C2     C2     C 0 1 N N R -24.492 32.304 5.145  -1.225 0.903  -2.252 C2     CBI 2  
CBI C3     C3     C 0 1 N N S -25.965 31.925 5.168  -0.993 0.068  -3.516 C3     CBI 3  
CBI C4     C4     C 0 1 N N S -26.595 32.197 3.773  0.517  -0.083 -3.731 C4     CBI 4  
CBI C5     C5     C 0 1 N N R -25.808 31.495 2.702  1.148  -0.645 -2.455 C5     CBI 5  
CBI C6     C6     C 0 1 N N N -26.342 31.716 1.308  2.650  -0.834 -2.672 C6     CBI 6  
CBI O2     O2     O 0 1 N N N -23.803 31.788 6.288  -2.621 0.935  -1.948 O2     CBI 7  
CBI O3     O3     O 0 1 N N N -26.685 32.667 6.125  -1.576 0.728  -4.641 O3     CBI 8  
CBI O4     O4     O 0 1 N N N -27.946 31.691 3.773  0.757  -0.979 -4.818 O4     CBI 9  
CBI O5     O5     O 0 1 N N N -24.460 32.038 2.721  0.935  0.258  -1.373 O5     CBI 10 
CBI O6     O6     O 0 1 N N N -26.500 33.072 1.012  3.241  -1.362 -1.482 O6     CBI 11 
CBI "C1'"  "C1'"  C 0 1 N N R -18.969 31.728 1.967  -0.005 -0.091 4.005  "C1'"  CBI 12 
CBI "C2'"  "C2'"  C 0 1 N N R -20.066 32.233 1.030  1.252  0.286  3.219  "C2'"  CBI 13 
CBI "C3'"  "C3'"  C 0 1 N N R -21.186 32.770 1.932  0.841  1.071  1.968  "C3'"  CBI 14 
CBI "C4'"  "C4'"  C 0 1 N N S -21.616 31.614 2.858  -0.192 0.248  1.190  "C4'"  CBI 15 
CBI "C5'"  "C5'"  C 0 1 N N R -20.510 30.968 3.601  -1.340 -0.128 2.129  "C5'"  CBI 16 
CBI "C6'"  "C6'"  C 0 1 N N N -20.852 29.727 4.360  -2.392 -0.924 1.354  "C6'"  CBI 17 
CBI "O1'"  "O1'"  O 0 1 N Y N -17.940 31.365 1.137  0.369  -0.797 5.190  "O1'"  CBI 18 
CBI "O2'"  "O2'"  O 0 1 N N N -19.518 33.340 0.310  2.102  1.096  4.034  "O2'"  CBI 19 
CBI "O3'"  "O3'"  O 0 1 N N N -22.235 33.130 1.076  1.987  1.302  1.146  "O3'"  CBI 20 
CBI "O4'"  "O4'"  O 0 1 N N N -22.520 32.206 3.821  -0.698 1.023  0.102  "O4'"  CBI 21 
CBI "O5'"  "O5'"  O 0 1 N N N -19.479 30.565 2.641  -0.844 -0.922 3.205  "O5'"  CBI 22 
CBI "O6'"  "O6'"  O 0 1 N N N -21.490 28.797 3.530  -3.469 -1.268 2.228  "O6'"  CBI 23 
CBI H1     H1     H 0 1 N N N -23.826 30.568 4.110  -0.809 -0.755 -0.942 H1     CBI 24 
CBI H2     H2     H 0 1 N N N -24.452 33.418 5.118  -0.864 1.918  -2.414 H2     CBI 25 
CBI H3     H3     H 0 1 N N N -26.024 30.843 5.433  -1.447 -0.915 -3.393 H3     CBI 26 
CBI H4     H4     H 0 1 N N N -26.586 33.293 3.569  0.952  0.889  -3.957 H4     CBI 27 
CBI H5     H5     H 0 1 N N N -25.863 30.403 2.921  0.692  -1.607 -2.219 H5     CBI 28 
CBI H61    1H6    H 0 1 N N N -25.704 31.208 0.546  3.107  0.126  -2.908 H61    CBI 29 
CBI H62    2H6    H 0 1 N N N -27.291 31.154 1.146  2.814  -1.527 -3.497 H62    CBI 30 
CBI HO2    HO2    H 0 1 N N N -24.230 32.184 7.037  -2.720 1.463  -1.144 HO2    CBI 31 
CBI HO3    HO3    H 0 1 N N N -27.604 32.430 6.139  -2.522 0.813  -4.456 HO3    CBI 32 
CBI HO4    HO4    H 0 1 N N N -28.331 31.857 2.920  0.337  -0.591 -5.598 HO4    CBI 33 
CBI HO6    HO6    H 0 1 N N N -26.836 33.211 0.134  4.185  -1.466 -1.661 HO6    CBI 34 
CBI "H1'"  "H1'"  H 0 1 N N N -18.643 32.479 2.724  -0.547 0.813  4.279  "H1'"  CBI 35 
CBI "H2'"  "H2'"  H 0 1 N N N -20.435 31.442 0.335  1.783  -0.618 2.924  "H2'"  CBI 36 
CBI "H3'"  "H3'"  H 0 1 N N N -20.877 33.643 2.552  0.403  2.025  2.262  "H3'"  CBI 37 
CBI "H4'"  "H4'"  H 0 1 N N N -22.062 30.810 2.227  0.277  -0.657 0.806  "H4'"  CBI 38 
CBI "H5'"  "H5'"  H 0 1 N N N -20.197 31.736 4.346  -1.793 0.779  2.527  "H5'"  CBI 39 
CBI "H6'1" "1H6'" H 0 0 N N N -19.956 29.288 4.859  -2.772 -0.318 0.531  "H6'1" CBI 40 
CBI "H6'2" "2H6'" H 0 0 N N N -21.457 29.952 5.268  -1.941 -1.833 0.957  "H6'2" CBI 41 
CBI "HO1'" "'HO1" H 0 0 N N N -17.258 31.051 1.719  -0.449 -1.016 5.655  "HO1'" CBI 42 
CBI "HO2'" "'HO2" H 0 0 N N N -20.199 33.653 -0.272 2.335  0.565  4.808  "HO2'" CBI 43 
CBI "HO3'" "'HO3" H 0 0 N N N -22.928 33.462 1.634  2.609  1.821  1.673  "HO3'" CBI 44 
CBI "HO6'" "'HO6" H 0 0 N N N -21.707 28.008 4.012  -4.108 -1.767 1.701  "HO6'" CBI 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 
CBI C1    C2     SING N N 1  
CBI C1    O5     SING N N 2  
CBI C1    "O4'"  SING N N 3  
CBI C1    H1     SING N N 4  
CBI C2    C3     SING N N 5  
CBI C2    O2     SING N N 6  
CBI C2    H2     SING N N 7  
CBI C3    C4     SING N N 8  
CBI C3    O3     SING N N 9  
CBI C3    H3     SING N N 10 
CBI C4    C5     SING N N 11 
CBI C4    O4     SING N N 12 
CBI C4    H4     SING N N 13 
CBI C5    C6     SING N N 14 
CBI C5    O5     SING N N 15 
CBI C5    H5     SING N N 16 
CBI C6    O6     SING N N 17 
CBI C6    H61    SING N N 18 
CBI C6    H62    SING N N 19 
CBI O2    HO2    SING N N 20 
CBI O3    HO3    SING N N 21 
CBI O4    HO4    SING N N 22 
CBI O6    HO6    SING N N 23 
CBI "C1'" "C2'"  SING N N 24 
CBI "C1'" "O1'"  SING N N 25 
CBI "C1'" "O5'"  SING N N 26 
CBI "C1'" "H1'"  SING N N 27 
CBI "C2'" "C3'"  SING N N 28 
CBI "C2'" "O2'"  SING N N 29 
CBI "C2'" "H2'"  SING N N 30 
CBI "C3'" "C4'"  SING N N 31 
CBI "C3'" "O3'"  SING N N 32 
CBI "C3'" "H3'"  SING N N 33 
CBI "C4'" "C5'"  SING N N 34 
CBI "C4'" "O4'"  SING N N 35 
CBI "C4'" "H4'"  SING N N 36 
CBI "C5'" "C6'"  SING N N 37 
CBI "C5'" "O5'"  SING N N 38 
CBI "C5'" "H5'"  SING N N 39 
CBI "C6'" "O6'"  SING N N 40 
CBI "C6'" "H6'1" SING N N 41 
CBI "C6'" "H6'2" SING N N 42 
CBI "O1'" "HO1'" SING N N 43 
CBI "O2'" "HO2'" SING N N 44 
CBI "O3'" "HO3'" SING N N 45 
CBI "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 
CBI SMILES           ACDLabs              10.04 O(C1C(OC(O)C(O)C1O)CO)C2OC(C(O)C(O)C2O)CO                                                                                                
CBI InChI            InChI                1.02b InChI=1/C12H22O11/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 
CBI InChIKey         InChI                1.02b GUBGYTABKSRVRQ-QRZGKKJRBU                                                                                                                
CBI SMILES_CANONICAL CACTVS               3.341 OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O                                                     
CBI SMILES           CACTVS               3.341 OC[CH]1O[CH](O[CH]2[CH](O)[CH](O)[CH](O)O[CH]2CO)[CH](O)[CH](O)[CH]1O                                                                    
CBI SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O)CO)O)O)O)O                                                 
CBI SMILES           "OpenEye OEToolkits" 1.5.0 C(C1C(C(C(C(O1)OC2C(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 
CBI "SYSTEMATIC NAME" ACDLabs              10.04 4-O-beta-D-glucopyranosyl-beta-D-glucopyranose                                                                           
CBI "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]oxy-oxane-3,4,5-triol 
# 
