data_PRDCC_900076
# 
_chem_comp.id                                    PRD_900076 
_chem_comp.name                                  "METHYL 4-O-L-GLUCOPYRANOSYL-ALPHA-L-RIBO-HEXOPYRANOSIDE" 
_chem_comp.type                                  saccharide 
_chem_comp.formula                               "C13 H24 O11" 
_chem_comp.pdbx_release_status                   REF_ONLY 
_chem_comp.formula_weight                        356.323 
_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_900076 CAV  C10 C 0 1 N N R 18.950 69.089 46.690 -3.679 0.491  -0.304 MGL 1 C1  polymer 1 1 1  ? ? ? 
PRD_900076 CAR  C9  C 0 1 N N R 19.899 68.008 47.209 -2.539 1.488  -0.083 MGL 1 C2  polymer 1 1 2  ? ? ? 
PRD_900076 CAS  C8  C 0 1 N N R 19.507 66.653 46.614 -1.234 0.885  -0.611 MGL 1 C3  polymer 1 1 3  ? ? ? 
PRD_900076 CAX  C7  C 0 1 N N S 18.037 66.333 46.905 -0.981 -0.452 0.092  MGL 1 C4  polymer 1 1 4  ? ? ? 
PRD_900076 CAU  C12 C 0 1 N N R 17.189 67.508 46.436 -2.181 -1.375 -0.136 MGL 1 C5  polymer 1 1 5  ? ? ? 
PRD_900076 CAJ  C13 C 0 1 N N N 15.715 67.248 46.757 -1.963 -2.691 0.613  MGL 1 C6  polymer 1 1 6  ? ? ? 
PRD_900076 CAA  C11 C 0 1 N N N 18.599 71.403 46.603 -6.043 0.218  -0.016 MGL 1 C7  polymer 1 1 7  ? ? ? 
PRD_900076 OAK  O9  O 0 1 N N N 19.303 70.353 47.271 -4.890 1.023  0.237  MGL 1 O1  polymer 1 1 8  ? ? ? 
PRD_900076 OAG  O8  O 0 1 N N N 21.238 68.327 46.820 -2.823 2.701  -0.782 MGL 1 O2  polymer 1 1 9  ? ? ? 
PRD_900076 OAH  O7  O 0 1 N N N 20.344 65.647 47.190 -0.151 1.778  -0.342 MGL 1 O3  polymer 1 1 10 ? ? ? 
PRD_900076 O1   O6  O 0 1 N N N 17.587 65.148 46.228 0.197  -1.058 -0.444 MGL 1 O4  polymer 1 1 11 ? ? ? 
PRD_900076 OAM  O10 O 0 1 N N N 17.608 68.733 47.062 -3.366 -0.741 0.350  MGL 1 O5  polymer 1 1 12 ? ? ? 
PRD_900076 OAC  O11 O 0 1 N N N 15.550 67.070 48.166 -3.026 -3.595 0.307  MGL 1 O6  polymer 1 1 13 ? ? ? 
PRD_900076 C1   C6  C 0 1 N N S 18.159 63.948 46.772 1.399  -0.695 0.238  GAL 2 C1  polymer 1 1 14 ? ? ? 
PRD_900076 C2   C1  C 0 1 N N R 17.264 62.760 46.409 2.573  -1.492 -0.336 GAL 2 C2  polymer 1 1 15 ? ? ? 
PRD_900076 C3   C2  C 0 1 N N S 17.907 61.452 46.878 3.866  -1.054 0.358  GAL 2 C3  polymer 1 1 16 ? ? ? 
PRD_900076 C4   C3  C 0 1 N N R 19.329 61.340 46.326 4.044  0.456  0.175  GAL 2 C4  polymer 1 1 17 ? ? ? 
PRD_900076 C5   C4  C 0 1 N N R 20.121 62.590 46.720 2.814  1.178  0.730  GAL 2 C5  polymer 1 1 18 ? ? ? 
PRD_900076 C6   C5  C 0 1 N N N 21.546 62.524 46.168 2.957  2.683  0.497  GAL 2 C6  polymer 1 1 19 ? ? ? 
PRD_900076 O2   O1  O 0 1 N N N 15.975 62.914 47.008 2.359  -2.887 -0.111 GAL 2 O2  polymer 1 1 20 ? ? ? 
PRD_900076 O3   O2  O 0 1 N N N 17.129 60.347 46.409 4.977  -1.742 -0.221 GAL 2 O3  polymer 1 1 21 ? ? ? 
PRD_900076 O4   O3  O 0 1 N N N 19.268 61.251 44.899 4.187  0.755  -1.215 GAL 2 O4  polymer 1 1 22 ? ? ? 
PRD_900076 O5   O5  O 0 1 N N N 19.462 63.755 46.196 1.643  0.702  0.063  GAL 2 O5  polymer 1 1 23 ? ? ? 
PRD_900076 O6   O4  O 0 1 N N N 22.249 63.714 46.537 1.867  3.368  1.117  GAL 2 O6  polymer 1 1 24 ? ? ? 
PRD_900076 HAV  H17 H 0 1 N N N 19.036 69.140 45.595 -3.805 0.313  -1.372 MGL 1 H1  polymer 1 1 25 ? ? ? 
PRD_900076 HAR  H15 H 0 1 N N N 19.819 67.956 48.305 -2.439 1.696  0.983  MGL 1 H2  polymer 1 1 26 ? ? ? 
PRD_900076 HAS  H13 H 0 1 N N N 19.652 66.689 45.524 -1.316 0.722  -1.685 MGL 1 H3  polymer 1 1 27 ? ? ? 
PRD_900076 HAX  H12 H 0 1 N N N 17.910 66.216 47.991 -0.850 -0.283 1.161  MGL 1 H4  polymer 1 1 28 ? ? ? 
PRD_900076 HAU  H21 H 0 1 N N N 17.294 67.598 45.345 -2.287 -1.577 -1.202 MGL 1 H5  polymer 1 1 29 ? ? ? 
PRD_900076 HAJ1 H22 H 0 1 N N N 15.112 68.106 46.424 -1.013 -3.130 0.307  MGL 1 H61 polymer 1 1 30 ? ? ? 
PRD_900076 HAJ2 H23 H 0 1 N N N 15.382 66.340 46.233 -1.946 -2.500 1.686  MGL 1 H62 polymer 1 1 31 ? ? ? 
PRD_900076 HAA1 H18 H 0 1 N N N 18.871 72.370 47.050 -6.188 0.118  -1.092 MGL 1 H71 polymer 1 1 32 ? ? ? 
PRD_900076 HAA2 H19 H 0 1 N N N 18.868 71.404 45.536 -5.901 -0.769 0.425  MGL 1 H72 polymer 1 1 33 ? ? ? 
PRD_900076 HAA3 H20 H 0 1 N N N 17.516 71.243 46.708 -6.920 0.690  0.427  MGL 1 H73 polymer 1 1 34 ? ? ? 
PRD_900076 HAG  H16 H 0 1 N N N 21.483 69.168 47.188 -3.640 3.135  -0.501 MGL 1 HO2 polymer 1 1 35 ? ? ? 
PRD_900076 HAH  H14 H 0 1 N N N 21.254 65.849 47.007 -0.246 2.647  -0.757 MGL 1 HO3 polymer 1 1 36 ? ? ? 
PRD_900076 HAC  H24 H 0 1 N N N 14.634 66.909 48.360 -2.953 -4.453 0.748  MGL 1 HO6 polymer 1 1 37 ? ? ? 
PRD_900076 H1   H11 H 0 1 N N N 18.232 64.021 47.867 1.295  -0.916 1.301  GAL 2 H1  polymer 1 1 38 ? ? ? 
PRD_900076 H2   H2  H 0 1 N N N 17.163 62.724 45.314 2.652  -1.304 -1.407 GAL 2 H2  polymer 1 1 39 ? ? ? 
PRD_900076 H3   H3  H 0 1 N N N 17.950 61.450 47.977 3.807  -1.288 1.421  GAL 2 H3  polymer 1 1 40 ? ? ? 
PRD_900076 H4   H5  H 0 1 N N N 19.817 60.451 46.752 4.933  0.786  0.713  GAL 2 H4  polymer 1 1 41 ? ? ? 
PRD_900076 H5   H7  H 0 1 N N N 20.169 62.646 47.818 2.728  0.982  1.799  GAL 2 H5  polymer 1 1 42 ? ? ? 
PRD_900076 H61  H8  H 0 1 N N N 21.512 62.442 45.072 3.896  3.030  0.929  GAL 2 H61 polymer 1 1 43 ? ? ? 
PRD_900076 H62  H9  H 0 1 N N N 22.062 61.647 46.586 2.953  2.887  -0.574 GAL 2 H62 polymer 1 1 44 ? ? ? 
PRD_900076 HO2  H1  H 0 1 N N N 15.427 62.173 46.777 1.553  -3.233 -0.519 GAL 2 HO2 polymer 1 1 45 ? ? ? 
PRD_900076 HO3  H4  H 0 1 N N N 16.245 60.414 46.750 4.925  -2.705 -0.147 GAL 2 HO3 polymer 1 1 46 ? ? ? 
PRD_900076 HO4  H6  H 0 1 N N N 18.777 60.477 44.650 4.949  0.329  -1.632 GAL 2 HO4 polymer 1 1 47 ? ? ? 
PRD_900076 HO6  H10 H 0 1 N N N 23.135 63.677 46.196 1.893  4.328  1.009  GAL 2 HO6 polymer 1 1 48 ? ? ? 
# 
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_900076 O4  C4   SING N N 1  
PRD_900076 C6  O6   SING N N 2  
PRD_900076 C6  C5   SING N N 3  
PRD_900076 O5  C5   SING N N 4  
PRD_900076 O5  C1   SING N N 5  
PRD_900076 O1  C1   SING N N 6  
PRD_900076 O1  CAX  SING N N 7  
PRD_900076 C4  C5   SING N N 8  
PRD_900076 C4  C3   SING N N 9  
PRD_900076 C2  C1   SING N N 10 
PRD_900076 C2  C3   SING N N 11 
PRD_900076 C2  O2   SING N N 12 
PRD_900076 O3  C3   SING N N 13 
PRD_900076 CAU CAJ  SING N N 14 
PRD_900076 CAU CAX  SING N N 15 
PRD_900076 CAU OAM  SING N N 16 
PRD_900076 CAA OAK  SING N N 17 
PRD_900076 CAS CAX  SING N N 18 
PRD_900076 CAS OAH  SING N N 19 
PRD_900076 CAS CAR  SING N N 20 
PRD_900076 CAV OAM  SING N N 21 
PRD_900076 CAV CAR  SING N N 22 
PRD_900076 CAV OAK  SING N N 23 
PRD_900076 CAJ OAC  SING N N 24 
PRD_900076 OAG CAR  SING N N 25 
PRD_900076 O2  HO2  SING N N 26 
PRD_900076 C2  H2   SING N N 27 
PRD_900076 C3  H3   SING N N 28 
PRD_900076 O3  HO3  SING N N 29 
PRD_900076 C4  H4   SING N N 30 
PRD_900076 O4  HO4  SING N N 31 
PRD_900076 C5  H5   SING N N 32 
PRD_900076 C6  H61  SING N N 33 
PRD_900076 C6  H62  SING N N 34 
PRD_900076 O6  HO6  SING N N 35 
PRD_900076 C1  H1   SING N N 36 
PRD_900076 CAX HAX  SING N N 37 
PRD_900076 CAS HAS  SING N N 38 
PRD_900076 OAH HAH  SING N N 39 
PRD_900076 CAR HAR  SING N N 40 
PRD_900076 OAG HAG  SING N N 41 
PRD_900076 CAV HAV  SING N N 42 
PRD_900076 CAA HAA1 SING N N 43 
PRD_900076 CAA HAA2 SING N N 44 
PRD_900076 CAA HAA3 SING N N 45 
PRD_900076 CAU HAU  SING N N 46 
PRD_900076 CAJ HAJ1 SING N N 47 
PRD_900076 CAJ HAJ2 SING N N 48 
PRD_900076 OAC HAC  SING N N 49 
# 
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_900076 SMILES           ACDLabs              12.01 "C1(OC(C(C(C1O)O)OC2C(C(C(C(CO)O2)O)O)O)CO)OC"                                                                                                         
PRD_900076 InChI            InChI                1.03  
;InChI=1S/C13H24O11/c1-21-12-10(20)8(18)11(5(3-15)23-12)24-13-9(19)7(17)6(16)4(2-14)22-13/h4-20H,2-3H2,1H3/t4-,5-,6+,7+,
 8-,9-,10-,11-,12-,13+/m1/s1
;
PRD_900076 InChIKey         InChI                1.03  FHNIYFZSHCGBPP-ABBMIVAOSA-N                                                                                                                            
PRD_900076 SMILES_CANONICAL CACTVS               3.385 "CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O"                                                                  
PRD_900076 SMILES           CACTVS               3.385 "CO[CH]1O[CH](CO)[CH](O[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O)[CH](O)[CH]1O"                                                                               
PRD_900076 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O)O"                                                              
PRD_900076 SMILES           "OpenEye OEToolkits" 2.0.7 "COC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)CO)O)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 
PRD_900076 "SYSTEMATIC NAME" ACDLabs              12.01 "methyl 4-O-beta-D-galactopyranosyl-beta-D-glucopyranoside"                                                                                                           
PRD_900076 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 
;(2~{R},3~{R},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{R},3~{S},4~{R},5~{R},6~{R})-2-(hydroxymethyl)-6-methoxy-4,5-bi
 s(oxidanyl)oxan-3-yl]oxy-oxane-3,4,5-triol
;
# 
