data_DEL
# 
_chem_comp.id                                    DEL 
_chem_comp.name                                  4-DEOXYLACTOSE 
_chem_comp.type                                  SACCHARIDE 
_chem_comp.pdbx_type                             ATOMS 
_chem_comp.formula                               "C12 H22 O10" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2000-11-30 
_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                        326.297 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     DEL 
_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        1GA8 
_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 
DEL C1     C1     C 0 1 N N S 22.025 53.821 65.773 -0.376 0.187  -1.341 C1     DEL 1  
DEL C2     C2     C 0 1 N N R 22.285 52.460 65.211 -1.079 0.799  -2.554 C2     DEL 2  
DEL C3     C3     C 0 1 N N S 22.302 51.487 66.383 -0.817 -0.081 -3.781 C3     DEL 3  
DEL C4     C4     C 0 1 N N N 23.469 51.896 67.335 0.696  -0.273 -3.932 C4     DEL 4  
DEL C5     C5     C 0 1 N N S 23.349 53.194 67.910 1.265  -0.803 -2.614 C5     DEL 5  
DEL C6     C6     C 0 1 N N N 24.315 53.629 68.705 2.770  -1.030 -2.765 C6     DEL 6  
DEL O1     O1     O 0 1 N N N 21.781 55.096 65.145 -0.640 0.986  -0.186 O1     DEL 7  
DEL O2     O2     O 0 1 N N N 21.240 52.137 64.311 -2.485 0.870  -2.309 O2     DEL 8  
DEL O3     O3     O 0 1 N N N 22.547 50.210 65.851 -1.339 0.551  -4.951 O3     DEL 9  
DEL O5     O5     O 0 1 N N N 23.097 54.158 66.749 1.030  0.141  -1.572 O5     DEL 10 
DEL O6     O6     O 0 1 N N N 24.696 52.835 69.870 3.303  -1.529 -1.536 O6     DEL 11 
DEL "C1'"  "C1'"  C 0 1 N N R 21.022 59.167 65.115 -0.114 -0.011 3.774  "C1'"  DEL 12 
DEL "C2'"  "C2'"  C 0 1 N N R 22.233 58.735 66.003 1.178  0.315  3.024  "C2'"  DEL 13 
DEL "C3'"  "C3'"  C 0 1 N N R 22.701 57.339 65.546 0.830  1.065  1.733  "C3'"  DEL 14 
DEL "C4'"  "C4'"  C 0 1 N N S 21.502 56.404 65.722 -0.190 0.238  0.945  "C4'"  DEL 15 
DEL "C5'"  "C5'"  C 0 1 N N R 20.260 56.819 64.873 -1.380 -0.084 1.851  "C5'"  DEL 16 
DEL "C6'"  "C6'"  C 0 1 N N N 19.026 55.915 65.060 -2.419 -0.884 1.063  "C6'"  DEL 17 
DEL "O1'"  "O1'"  O 0 1 N Y N 20.587 60.439 65.536 0.201  -0.685 4.994  "O1'"  DEL 18 
DEL "O2'"  "O2'"  O 0 1 N N N 23.291 59.666 65.850 2.014  1.134  3.843  "O2'"  DEL 19 
DEL "O3'"  "O3'"  O 0 1 N N N 23.817 56.939 66.379 2.010  1.247  0.948  "O3'"  DEL 20 
DEL "O5'"  "O5'"  O 0 1 N N N 19.938 58.186 65.255 -0.940 -0.851 2.970  "O5'"  DEL 21 
DEL "O6'"  "O6'"  O 0 1 N N N 18.115 56.108 63.988 -3.534 -1.178 1.907  "O6'"  DEL 22 
DEL H1     H1     H 0 1 N N N 20.972 53.530 65.998 -0.750 -0.822 -1.176 H1     DEL 23 
DEL H2     H2     H 0 1 N N N 23.254 52.413 64.662 -0.690 1.801  -2.735 H2     DEL 24 
DEL H3     H3     H 0 1 N N N 21.341 51.495 66.950 -1.296 -1.050 -3.645 H3     DEL 25 
DEL HC41   1HC4   H 0 0 N N N 23.599 51.130 68.135 1.162  0.682  -4.172 HC41   DEL 26 
DEL HC42   2HC4   H 0 0 N N N 24.447 51.796 66.809 0.895  -0.988 -4.730 HC42   DEL 27 
DEL H5     H5     H 0 1 N N N 22.507 53.132 68.639 0.780  -1.747 -2.364 H5     DEL 28 
DEL H61    1H6    H 0 1 N N N 25.225 53.818 68.089 3.257  -0.088 -3.016 H61    DEL 29 
DEL H62    2H6    H 0 1 N N N 24.060 54.660 69.044 2.951  -1.755 -3.560 H62    DEL 30 
DEL HO2    HO2    H 0 1 N N N 21.405 51.272 63.953 -2.888 1.255  -3.099 HO2    DEL 31 
DEL HO3    HO3    H 0 1 N N N 22.557 49.603 66.581 -1.140 -0.031 -5.696 HO3    DEL 32 
DEL HO6    HO6    H 0 1 N N N 25.388 53.147 70.440 4.251  -1.658 -1.674 HO6    DEL 33 
DEL "H1'"  "H1'"  H 0 1 N N N 21.324 59.213 64.042 -0.647 0.912  3.998  "H1'"  DEL 34 
DEL "H2'"  "H2'"  H 0 1 N N N 21.929 58.704 67.075 1.701  -0.609 2.779  "H2'"  DEL 35 
DEL "H3'"  "H3'"  H 0 1 N N N 23.041 57.319 64.484 0.402  2.037  1.980  "H3'"  DEL 36 
DEL "H4'"  "H4'"  H 0 1 N N N 21.315 56.426 66.821 0.273  -0.688 0.608  "H4'"  DEL 37 
DEL "H5'"  "H5'"  H 0 1 N N N 20.523 56.718 63.794 -1.828 0.844  2.202  "H5'"  DEL 38 
DEL "H6'1" "1H6'" H 0 0 N N N 19.307 54.843 65.180 -2.756 -0.299 0.207  "H6'1" DEL 39 
DEL "H6'2" "2H6'" H 0 0 N N N 18.541 56.069 66.052 -1.973 -1.815 0.713  "H6'2" DEL 40 
DEL "HO1'" "'HO1" H 0 0 N N N 19.850 60.701 64.996 -0.638 -0.873 5.435  "HO1'" DEL 41 
DEL "HO2'" "'HO2" H 0 0 N N N 24.027 59.403 66.389 2.208  0.625  4.642  "HO2'" DEL 42 
DEL "HO3'" "'HO3" H 0 0 N N N 24.105 56.078 66.097 2.623  1.771  1.481  "HO3'" DEL 43 
DEL "HO6'" "'HO6" H 0 0 N N N 17.354 55.550 64.103 -4.164 -1.682 1.373  "HO6'" DEL 44 
# 
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 
DEL C1    C2     SING N N 1  
DEL C1    O1     SING N N 2  
DEL C1    O5     SING N N 3  
DEL C1    H1     SING N N 4  
DEL C2    C3     SING N N 5  
DEL C2    O2     SING N N 6  
DEL C2    H2     SING N N 7  
DEL C3    C4     SING N N 8  
DEL C3    O3     SING N N 9  
DEL C3    H3     SING N N 10 
DEL C4    C5     SING N N 11 
DEL C4    HC41   SING N N 12 
DEL C4    HC42   SING N N 13 
DEL C5    C6     SING N N 14 
DEL C5    O5     SING N N 15 
DEL C5    H5     SING N N 16 
DEL C6    O6     SING N N 17 
DEL C6    H61    SING N N 18 
DEL C6    H62    SING N N 19 
DEL O1    "C4'"  SING N N 20 
DEL O2    HO2    SING N N 21 
DEL O3    HO3    SING N N 22 
DEL O6    HO6    SING N N 23 
DEL "C1'" "C2'"  SING N N 24 
DEL "C1'" "O1'"  SING N N 25 
DEL "C1'" "O5'"  SING N N 26 
DEL "C1'" "H1'"  SING N N 27 
DEL "C2'" "C3'"  SING N N 28 
DEL "C2'" "O2'"  SING N N 29 
DEL "C2'" "H2'"  SING N N 30 
DEL "C3'" "C4'"  SING N N 31 
DEL "C3'" "O3'"  SING N N 32 
DEL "C3'" "H3'"  SING N N 33 
DEL "C4'" "C5'"  SING N N 34 
DEL "C4'" "H4'"  SING N N 35 
DEL "C5'" "C6'"  SING N N 36 
DEL "C5'" "O5'"  SING N N 37 
DEL "C5'" "H5'"  SING N N 38 
DEL "C6'" "O6'"  SING N N 39 
DEL "C6'" "H6'1" SING N N 40 
DEL "C6'" "H6'2" SING N N 41 
DEL "O1'" "HO1'" SING N N 42 
DEL "O2'" "HO2'" SING N N 43 
DEL "O3'" "HO3'" SING N N 44 
DEL "O6'" "HO6'" SING N N 45 
# 
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 
DEL SMILES           ACDLabs              10.04 OC2C(OC1OC(CO)CC(O)C1O)C(OC(O)C2O)CO                                                                                               
DEL InChI            InChI                1.02b InChI=1/C12H22O10/c13-2-4-1-5(15)7(16)12(20-4)22-10-6(3-14)21-11(19)9(18)8(10)17/h4-19H,1-3H2/t4-,5-,6+,7+,8+,9+,10+,11+,12-/m0/s1 
DEL InChIKey         InChI                1.02b DSYGIMVFFQCOQZ-KYYLAPRMBQ                                                                                                          
DEL SMILES_CANONICAL CACTVS               3.341 OC[C@@H]1C[C@H](O)[C@@H](O)[C@@H](O1)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO                                                    
DEL SMILES           CACTVS               3.341 OC[CH]1C[CH](O)[CH](O)[CH](O1)O[CH]2[CH](O)[CH](O)[CH](O)O[CH]2CO                                                                  
DEL SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C1[C@H](O[C@H]([C@@H]([C@H]1O)O)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O)CO)CO                                                      
DEL SMILES           "OpenEye OEToolkits" 1.5.0 C1C(OC(C(C1O)O)OC2C(OC(C(C2O)O)O)CO)CO                                                                                             
# 
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 
DEL "SYSTEMATIC NAME" ACDLabs              10.04 4-O-(4-deoxy-beta-D-xylo-hexopyranosyl)-beta-D-glucopyranose                                                      
DEL "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2R,3R,4R,5S,6R)-5-[(2S,3R,4S,6S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,4-triol 
# 
