data_PRDCC_900048
# 
_chem_comp.id                                    PRD_900048 
_chem_comp.name                                  "2'-DEOXYMALTOSE" 
_chem_comp.type                                  saccharide 
_chem_comp.formula                               "C12 H22 O10" 
_chem_comp.pdbx_release_status                   REF_ONLY 
_chem_comp.formula_weight                        326.297 
_chem_comp.pdbx_type                             ? 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    ? 
_chem_comp.pdbx_initial_date                     ? 
_chem_comp.pdbx_modified_date                    ? 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ? 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   ? 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   ? 
_chem_comp.pdbx_model_coordinates_db_code        ? 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_pcm                              ? 
_chem_comp.pdbx_processing_site                  ? 
# 
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_comp_id 
_chem_comp_atom.pdbx_residue_numbering 
_chem_comp_atom.pdbx_component_atom_id 
_chem_comp_atom.pdbx_polymer_type 
_chem_comp_atom.pdbx_ref_id 
_chem_comp_atom.pdbx_component_id 
_chem_comp_atom.pdbx_ordinal 
_chem_comp_atom.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
PRD_900048 "C1'"  C7  C 0 1 N N R 0.039  33.775 24.774 4.113  -0.209 -0.326 RR7 1 C1  polymer 1 1 1  ? ? ? 
PRD_900048 "C2'"  C8  C 0 1 N N N -0.852 32.694 24.341 3.547  -1.191 0.704  RR7 1 C2  polymer 1 1 2  ? ? ? 
PRD_900048 "C3'"  C9  C 0 1 N N R -0.028 31.464 24.195 2.138  -1.612 0.275  RR7 1 C3  polymer 1 1 3  ? ? ? 
PRD_900048 "C4'"  C10 C 0 1 N N S 1.064  31.660 23.104 1.267  -0.362 0.126  RR7 1 C4  polymer 1 1 4  ? ? ? 
PRD_900048 "C5'"  C11 C 0 1 N N R 2.055  32.570 23.854 1.920  0.589  -0.881 RR7 1 C5  polymer 1 1 5  ? ? ? 
PRD_900048 "C6'"  C12 C 0 1 N N N 3.055  33.000 22.805 1.087  1.867  -0.992 RR7 1 C6  polymer 1 1 6  ? ? ? 
PRD_900048 "O1'"  O7  O 0 1 N N N -0.666 34.965 24.497 5.405  0.232  0.096  RR7 1 O1  polymer 1 1 7  ? ? ? 
PRD_900048 "O3'"  O8  O 0 1 N N N -0.898 30.357 24.021 1.574  -2.472 1.268  RR7 1 O3  polymer 1 1 8  ? ? ? 
PRD_900048 O1     O1  O 0 1 N N N 1.769  30.434 22.792 -0.030 -0.737 -0.343 RR7 1 O4  polymer 1 1 9  ? ? ? 
PRD_900048 "O5'"  O9  O 0 1 N N N 1.327  33.794 24.145 3.239  0.916  -0.439 RR7 1 O5  polymer 1 1 10 ? ? ? 
PRD_900048 "O6'"  O10 O 0 1 N N N 2.424  33.823 21.839 1.643  2.713  -2.000 RR7 1 O6  polymer 1 1 11 ? ? ? 
PRD_900048 C1     C1  C 0 1 N N R 1.082  29.646 21.850 -0.933 -1.128 0.693  GLC 2 C1  polymer 1 1 12 ? ? ? 
PRD_900048 C2     C2  C 0 1 N N R 1.952  28.402 21.566 -2.163 -1.795 0.074  GLC 2 C2  polymer 1 1 13 ? ? ? 
PRD_900048 C3     C3  C 0 1 N N S 3.290  28.847 21.086 -2.889 -0.782 -0.817 GLC 2 C3  polymer 1 1 14 ? ? ? 
PRD_900048 C4     C4  C 0 1 N N S 3.132  29.667 19.816 -3.254 0.448  0.020  GLC 2 C4  polymer 1 1 15 ? ? ? 
PRD_900048 C5     C5  C 0 1 N N R 2.302  30.933 20.162 -1.981 1.029  0.641  GLC 2 C5  polymer 1 1 16 ? ? ? 
PRD_900048 C6     C6  C 0 1 N N N 1.902  31.613 18.843 -2.344 2.222  1.527  GLC 2 C6  polymer 1 1 17 ? ? ? 
PRD_900048 O2     O2  O 0 1 N N N 2.161  27.601 22.702 -1.754 -2.915 -0.713 GLC 2 O2  polymer 1 1 18 ? ? ? 
PRD_900048 O3     O3  O 0 1 N N N 4.098  27.708 20.917 -4.080 -1.374 -1.342 GLC 2 O3  polymer 1 1 19 ? ? ? 
PRD_900048 O4     O4  O 0 1 N N N 4.467  29.990 19.313 -3.868 1.430  -0.818 GLC 2 O4  polymer 1 1 20 ? ? ? 
PRD_900048 O5     O5  O 0 1 N N N 1.039  30.538 20.673 -1.339 0.026  1.432  GLC 2 O5  polymer 1 1 21 ? ? ? 
PRD_900048 O6     O6  O 0 1 N N N 1.258  30.788 17.864 -1.149 2.835  2.013  GLC 2 O6  polymer 1 1 22 ? ? ? 
PRD_900048 "H1'"  H12 H 0 1 N N N 0.180  33.689 25.861 4.195  -0.704 -1.293 RR7 1 H1  polymer 1 1 23 ? ? ? 
PRD_900048 "H2'1" H13 H 0 1 N N N -1.638 32.532 25.093 4.189  -2.070 0.759  RR7 1 H21 polymer 1 1 24 ? ? ? 
PRD_900048 "H2'2" H14 H 0 1 N N N -1.314 32.952 23.377 3.503  -0.709 1.680  RR7 1 H22 polymer 1 1 25 ? ? ? 
PRD_900048 "H3'"  H15 H 0 1 N N N 0.509  31.323 25.145 2.189  -2.139 -0.677 RR7 1 H3  polymer 1 1 26 ? ? ? 
PRD_900048 "H4'"  H16 H 0 1 N N N 0.654  32.158 22.213 1.175  0.136  1.091  RR7 1 H4  polymer 1 1 27 ? ? ? 
PRD_900048 "H5'"  H17 H 0 1 N N N 2.512  32.086 24.730 1.974  0.104  -1.856 RR7 1 H5  polymer 1 1 28 ? ? ? 
PRD_900048 "H6'1" H18 H 0 1 N N N 3.868  33.562 23.287 0.061  1.610  -1.258 RR7 1 H61 polymer 1 1 29 ? ? ? 
PRD_900048 "H6'2" H19 H 0 1 N N N 3.468  32.109 22.310 1.094  2.389  -0.035 RR7 1 H62 polymer 1 1 30 ? ? ? 
PRD_900048 "HO1'" H20 H 0 1 N N N -0.140 35.713 24.756 5.824  0.858  -0.510 RR7 1 HO1 polymer 1 1 31 ? ? ? 
PRD_900048 "HO3'" H21 H 0 1 N N N -0.386 29.563 23.926 2.080  -3.282 1.420  RR7 1 HO3 polymer 1 1 32 ? ? ? 
PRD_900048 "HO6'" H22 H 0 1 N N N 3.059  34.088 21.184 1.164  3.543  -2.125 RR7 1 HO6 polymer 1 1 33 ? ? ? 
PRD_900048 H1     H1  H 0 1 N N N 0.075  29.355 22.183 -0.436 -1.831 1.362  GLC 2 H1  polymer 1 1 34 ? ? ? 
PRD_900048 H2     H2  H 0 1 N N N 1.465  27.815 20.773 -2.833 -2.129 0.866  GLC 2 H2  polymer 1 1 35 ? ? ? 
PRD_900048 H3     H3  H 0 1 N N N 3.733  29.497 21.855 -2.237 -0.486 -1.639 GLC 2 H3  polymer 1 1 36 ? ? ? 
PRD_900048 H4     H4  H 0 1 N N N 2.582  29.076 19.069 -3.947 0.159  0.809  GLC 2 H4  polymer 1 1 37 ? ? ? 
PRD_900048 H5     H5  H 0 1 N N N 2.857  31.614 20.824 -1.306 1.355  -0.150 GLC 2 H5  polymer 1 1 38 ? ? ? 
PRD_900048 H61    H6  H 0 1 N N N 1.216  32.438 19.087 -2.913 2.947  0.944  GLC 2 H61 polymer 1 1 39 ? ? ? 
PRD_900048 H62    H7  H 0 1 N N N 2.817  32.020 18.387 -2.946 1.880  2.369  GLC 2 H62 polymer 1 1 40 ? ? ? 
PRD_900048 HO2    H8  H 0 1 N N N 2.700  26.854 22.469 -1.283 -3.596 -0.213 GLC 2 HO2 polymer 1 1 41 ? ? ? 
PRD_900048 HO3    H9  H 0 1 N N N 4.958  27.972 20.611 -3.923 -2.164 -1.877 GLC 2 HO3 polymer 1 1 42 ? ? ? 
PRD_900048 HO4    H10 H 0 1 N N N 4.390  30.504 18.517 -4.679 1.128  -1.249 GLC 2 HO4 polymer 1 1 43 ? ? ? 
PRD_900048 HO6    H11 H 0 1 N N N 1.057  31.307 17.094 -1.304 3.601  2.584  GLC 2 HO6 polymer 1 1 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 
PRD_900048 C1    C2     SING N N 1  
PRD_900048 C1    O5     SING N N 2  
PRD_900048 C1    O1     SING N N 3  
PRD_900048 C2    C3     SING N N 4  
PRD_900048 C2    O2     SING N N 5  
PRD_900048 C3    O3     SING N N 6  
PRD_900048 C3    C4     SING N N 7  
PRD_900048 C4    O4     SING N N 8  
PRD_900048 C4    C5     SING N N 9  
PRD_900048 C5    C6     SING N N 10 
PRD_900048 C5    O5     SING N N 11 
PRD_900048 C6    O6     SING N N 12 
PRD_900048 O1    "C4'"  SING N N 13 
PRD_900048 "C1'" "C2'"  SING N N 14 
PRD_900048 "C1'" "O1'"  SING N N 15 
PRD_900048 "C1'" "O5'"  SING N N 16 
PRD_900048 "C2'" "C3'"  SING N N 17 
PRD_900048 "C3'" "O3'"  SING N N 18 
PRD_900048 "C3'" "C4'"  SING N N 19 
PRD_900048 "C4'" "C5'"  SING N N 20 
PRD_900048 "C5'" "C6'"  SING N N 21 
PRD_900048 "C5'" "O5'"  SING N N 22 
PRD_900048 "C6'" "O6'"  SING N N 23 
PRD_900048 C1    H1     SING N N 24 
PRD_900048 C2    H2     SING N N 25 
PRD_900048 C3    H3     SING N N 26 
PRD_900048 C4    H4     SING N N 27 
PRD_900048 C5    H5     SING N N 28 
PRD_900048 C6    H61    SING N N 29 
PRD_900048 C6    H62    SING N N 30 
PRD_900048 O2    HO2    SING N N 31 
PRD_900048 O3    HO3    SING N N 32 
PRD_900048 O4    HO4    SING N N 33 
PRD_900048 O6    HO6    SING N N 34 
PRD_900048 "C1'" "H1'"  SING N N 35 
PRD_900048 "C2'" "H2'1" SING N N 36 
PRD_900048 "C2'" "H2'2" SING N N 37 
PRD_900048 "C3'" "H3'"  SING N N 38 
PRD_900048 "C4'" "H4'"  SING N N 39 
PRD_900048 "C5'" "H5'"  SING N N 40 
PRD_900048 "C6'" "H6'1" SING N N 41 
PRD_900048 "C6'" "H6'2" SING N N 42 
PRD_900048 "O1'" "HO1'" SING N N 43 
PRD_900048 "O3'" "HO3'" SING N N 44 
PRD_900048 "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 
PRD_900048 SMILES           ACDLabs              10.04 "O(C1C(OC(O)CC1O)CO)C2OC(C(O)C(O)C2O)CO"                                                                                                
PRD_900048 SMILES_CANONICAL CACTVS               3.341 "OC[C@H]1O[C@H](O[C@H]2[C@H](O)C[C@@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O"                                                          
PRD_900048 SMILES           CACTVS               3.341 "OC[CH]1O[CH](O[CH]2[CH](O)C[CH](O)O[CH]2CO)[CH](O)[CH](O)[CH]1O"                                                                       
PRD_900048 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C1[C@H]([C@@H]([C@H](O[C@@H]1O)CO)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O"                                                     
PRD_900048 SMILES           "OpenEye OEToolkits" 1.5.0 "C1C(C(C(OC1O)CO)OC2C(C(C(C(O2)CO)O)O)O)O"                                                                                              
PRD_900048 InChI            InChI                1.03  
;InChI=1S/C12H22O10/c13-2-5-8(17)9(18)10(19)12(21-5)22-11-4(15)1-7(16)20-6(11)3-14/h4-19H,1-3H2/t4-,5-,6-,7+,8-,9+,10-,1
 1+,12-/m1/s1
;
PRD_900048 InChIKey         InChI                1.03  FDCIWBIYHZDLEG-AEEGTDTOSA-N                                                                                                             
# 
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 
PRD_900048 "SYSTEMATIC NAME" ACDLabs              10.04 2-deoxy-4-O-alpha-D-glucopyranosyl-alpha-D-arabino-hexopyranose                                                     
PRD_900048 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,6S)-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol" 
# 
