data_SUC
# 
_chem_comp.id                                    SUC 
_chem_comp.name                                  SUCROSE 
_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                     SUC 
_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        1EX2 
_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 
SUC C1     C1     C 0 1 N N R 14.109 -17.615 31.437 -0.596 0.833  -0.918 C1     SUC 1  
SUC C2     C2     C 0 1 N N R 15.486 -17.695 30.780 -0.990 0.760  -2.396 C2     SUC 2  
SUC C3     C3     C 0 1 N N S 15.638 -19.030 30.046 -0.219 -0.384 -3.062 C3     SUC 3  
SUC C4     C4     C 0 1 N N S 15.330 -20.219 30.991 1.277  -0.188 -2.795 C4     SUC 4  
SUC C5     C5     C 0 1 N N R 13.964 -19.997 31.663 1.499  -0.045 -1.287 C5     SUC 5  
SUC C6     C6     C 0 1 N N N 13.450 -21.066 32.631 2.994  0.116  -1.007 C6     SUC 6  
SUC O1     O1     O 0 1 N N N 13.113 -17.567 30.442 -0.895 -0.413 -0.286 O1     SUC 7  
SUC O2     O2     O 0 1 N N N 15.641 -16.625 29.863 -2.394 0.520  -2.505 O2     SUC 8  
SUC O3     O3     O 0 1 N N N 16.957 -19.136 29.537 -0.463 -0.371 -4.470 O3     SUC 9  
SUC O4     O4     O 0 1 N N N 15.290 -21.427 30.239 2.002  -1.319 -3.280 O4     SUC 10 
SUC O5     O5     O 0 1 N N N 13.933 -18.719 32.344 0.799  1.099  -0.803 O5     SUC 11 
SUC O6     O6     O 0 1 N N N 14.258 -21.157 33.792 3.215  0.139  0.404  O6     SUC 12 
SUC "C1'"  "C1'"  C 0 1 N N N 12.423 -15.249 30.118 -2.757 0.432  1.010  "C1'"  SUC 13 
SUC "C2'"  "C2'"  C 0 1 N N S 12.061 -16.627 30.641 -1.327 -0.109 1.041  "C2'"  SUC 14 
SUC "C3'"  "C3'"  C 0 1 N N S 10.797 -17.143 29.961 -1.268 -1.381 1.914  "C3'"  SUC 15 
SUC "C4'"  "C4'"  C 0 1 N N S 10.291 -18.111 31.002 0.088  -1.207 2.654  "C4'"  SUC 16 
SUC "C5'"  "C5'"  C 0 1 N N R 10.525 -17.287 32.281 0.135  0.331  2.826  "C5'"  SUC 17 
SUC "C6'"  "C6'"  C 0 1 N N N 10.840 -18.140 33.491 1.582  0.808  2.964  "C6'"  SUC 18 
SUC "O1'"  "O1'"  O 0 1 N N N 11.359 -14.340 30.386 -2.772 1.697  0.345  "O1'"  SUC 19 
SUC "O2'"  "O2'"  O 0 1 N N N 11.717 -16.509 32.004 -0.451 0.860  1.626  "O2'"  SUC 20 
SUC "O3'"  "O3'"  O 0 1 N N N 11.133 -17.832 28.760 -1.259 -2.559 1.105  "O3'"  SUC 21 
SUC "O4'"  "O4'"  O 0 1 N N N 8.894  -18.325 30.830 0.072  -1.867 3.921  "O4'"  SUC 22 
SUC "O6'"  "O6'"  O 0 1 N N N 10.701 -17.358 34.668 1.607  2.235  3.043  "O6'"  SUC 23 
SUC H1     H1     H 0 1 N N N 14.023 -16.680 32.039 -1.159 1.630  -0.432 H1     SUC 24 
SUC H2     H2     H 0 1 N N N 16.270 -17.621 31.568 -0.741 1.701  -2.886 H2     SUC 25 
SUC H3     H3     H 0 1 N N N 14.908 -19.064 29.203 -0.544 -1.337 -2.643 H3     SUC 26 
SUC H4     H4     H 0 1 N N N 16.125 -20.288 31.769 1.623  0.712  -3.303 H4     SUC 27 
SUC H5     H5     H 0 1 N N N 13.269 -20.049 30.792 1.130  -0.936 -0.780 H5     SUC 28 
SUC H61    1H6    H 0 1 N N N 12.379 -20.895 32.893 3.347  1.050  -1.445 H61    SUC 29 
SUC H62    2H6    H 0 1 N N N 13.350 -22.055 32.127 3.539  -0.719 -1.446 H62    SUC 30 
SUC HO2    HO2    H 0 1 N N N 16.497 -16.674 29.454 -2.839 1.260  -2.068 HO2    SUC 31 
SUC HO3    HO3    H 0 1 N N N 17.051 -19.964 29.081 -1.416 -0.485 -4.589 HO3    SUC 32 
SUC HO4    HO4    H 0 1 N N N 15.101 -22.155 30.818 1.828  -1.377 -4.229 HO4    SUC 33 
SUC HO6    HO6    H 0 1 N N N 13.939 -21.820 34.392 4.172  0.162  0.537  HO6    SUC 34 
SUC "H1'1" "1H1'" H 0 0 N N N 13.396 -14.887 30.524 -3.400 -0.266 0.476  "H1'1" SUC 35 
SUC "H1'2" "2H1'" H 0 0 N N N 12.697 -15.268 29.037 -3.121 0.554  2.030  "H1'2" SUC 36 
SUC "H3'"  "H3'"  H 0 1 N N N 10.065 -16.354 29.667 -2.096 -1.405 2.623  "H3'"  SUC 37 
SUC "H4'"  "H4'"  H 0 1 N N N 10.774 -19.115 30.982 0.918  -1.559 2.041  "H4'"  SUC 38 
SUC "H5'"  "H5'"  H 0 1 N N N 9.606  -16.698 32.513 -0.446 0.632  3.697  "H5'"  SUC 39 
SUC "H6'1" "1H6'" H 0 0 N N N 10.222 -19.067 33.525 2.019  0.387  3.869  "H6'1" SUC 40 
SUC "H6'2" "2H6'" H 0 0 N N N 11.843 -18.619 33.419 2.157  0.482  2.097  "H6'2" SUC 41 
SUC "HO1'" "'HO1" H 0 0 N N N 11.585 -13.477 30.058 -3.690 2.003  0.347  "HO1'" SUC 42 
SUC "HO3'" "'HO3" H 0 0 N N N 10.345 -18.153 28.336 -1.130 -3.308 1.704  "HO3'" SUC 43 
SUC "HO4'" "'HO4" H 0 0 N N N 8.575  -18.934 31.485 0.895  -1.628 4.371  "HO4'" SUC 44 
SUC "HO6'" "'HO6" H 0 0 N N N 10.898 -17.893 35.427 2.538  2.498  3.049  "HO6'" SUC 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 
SUC C1    C2     SING N N 1  
SUC C1    O1     SING N N 2  
SUC C1    O5     SING N N 3  
SUC C1    H1     SING N N 4  
SUC C2    C3     SING N N 5  
SUC C2    O2     SING N N 6  
SUC C2    H2     SING N N 7  
SUC C3    C4     SING N N 8  
SUC C3    O3     SING N N 9  
SUC C3    H3     SING N N 10 
SUC C4    C5     SING N N 11 
SUC C4    O4     SING N N 12 
SUC C4    H4     SING N N 13 
SUC C5    C6     SING N N 14 
SUC C5    O5     SING N N 15 
SUC C5    H5     SING N N 16 
SUC C6    O6     SING N N 17 
SUC C6    H61    SING N N 18 
SUC C6    H62    SING N N 19 
SUC O1    "C2'"  SING N N 20 
SUC O2    HO2    SING N N 21 
SUC O3    HO3    SING N N 22 
SUC O4    HO4    SING N N 23 
SUC O6    HO6    SING N N 24 
SUC "C1'" "C2'"  SING N N 25 
SUC "C1'" "O1'"  SING N N 26 
SUC "C1'" "H1'1" SING N N 27 
SUC "C1'" "H1'2" SING N N 28 
SUC "C2'" "C3'"  SING N N 29 
SUC "C2'" "O2'"  SING N N 30 
SUC "C3'" "C4'"  SING N N 31 
SUC "C3'" "O3'"  SING N N 32 
SUC "C3'" "H3'"  SING N N 33 
SUC "C4'" "C5'"  SING N N 34 
SUC "C4'" "O4'"  SING N N 35 
SUC "C4'" "H4'"  SING N N 36 
SUC "C5'" "C6'"  SING N N 37 
SUC "C5'" "O2'"  SING N N 38 
SUC "C5'" "H5'"  SING N N 39 
SUC "C6'" "O6'"  SING N N 40 
SUC "C6'" "H6'1" SING N N 41 
SUC "C6'" "H6'2" SING N N 42 
SUC "O1'" "HO1'" SING N N 43 
SUC "O3'" "HO3'" SING N N 44 
SUC "O4'" "HO4'" SING N N 45 
SUC "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 
SUC SMILES           ACDLabs              10.04 O1C(CO)C(O)C(O)C(O)C1OC2(OC(C(O)C2O)CO)CO                                                                                                   
SUC InChI            InChI                1.02b InChI=1/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1 
SUC InChIKey         InChI                1.02b CZMRCDWAGMRECN-UGDNZRGBBE                                                                                                                   
SUC SMILES_CANONICAL CACTVS               3.341 OC[C@H]1O[C@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O                                                              
SUC SMILES           CACTVS               3.341 OC[CH]1O[CH](O[C]2(CO)O[CH](CO)[CH](O)[CH]2O)[CH](O)[CH](O)[CH]1O                                                                           
SUC SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@]2([C@H]([C@@H]([C@H](O2)CO)O)O)CO)O)O)O)O                                                         
SUC SMILES           "OpenEye OEToolkits" 1.5.0 C(C1C(C(C(C(O1)OC2(C(C(C(O2)CO)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 
SUC "SYSTEMATIC NAME" ACDLabs              10.04 "beta-D-fructofuranosyl alpha-D-glucopyranoside"                                                                         
SUC "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol 
# 
