data_DR5
# 
_chem_comp.id                                    DR5 
_chem_comp.name                                  "METHYL 4-O-L-GLUCOPYRANOSYL-ALPHA-L-RIBO-HEXOPYRANOSIDE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H24 O11" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         BETA-METHYLLACTOSIDE 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2005-07-18 
_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                        356.323 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     DR5 
_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        2A8U 
_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 
DR5 O2   O2   O 0 1 N N N 15.975 62.914 47.008 -2.152 2.493  -1.144 O2   DR5 1  
DR5 C2   C2   C 0 1 N N R 17.264 62.760 46.409 -2.517 1.139  -0.869 C2   DR5 2  
DR5 C3   C3   C 0 1 N N S 17.907 61.452 46.878 -3.700 1.115  0.106  C3   DR5 3  
DR5 O3   O3   O 0 1 N N N 17.129 60.347 46.409 -4.858 1.660  -0.529 O3   DR5 4  
DR5 C4   C4   C 0 1 N N R 19.329 61.340 46.326 -3.971 -0.339 0.510  C4   DR5 5  
DR5 O4   O4   O 0 1 N N N 19.268 61.251 44.899 -4.422 -1.077 -0.627 O4   DR5 6  
DR5 C5   C5   C 0 1 N N R 20.121 62.590 46.720 -2.676 -0.958 1.042  C5   DR5 7  
DR5 C6   C6   C 0 1 N N N 21.546 62.524 46.168 -2.945 -2.399 1.478  C6   DR5 8  
DR5 O6   O6   O 0 1 N N N 22.249 63.714 46.537 -1.771 -2.940 2.088  O6   DR5 9  
DR5 O5   O5   O 0 1 N N N 19.462 63.755 46.196 -1.682 -0.950 0.019  O5   DR5 10 
DR5 C1   C1   C 0 1 N N S 18.159 63.948 46.772 -1.332 0.409  -0.232 C1   DR5 11 
DR5 O1   O1   O 0 1 N N N 17.587 65.148 46.228 -0.213 0.455  -1.120 O1   DR5 12 
DR5 CAX  CAX  C 0 1 N N S 18.037 66.333 46.905 0.918  -0.018 -0.385 CAX  DR5 13 
DR5 CAS  CAS  C 0 1 N N R 19.507 66.653 46.614 1.764  -0.935 -1.276 CAS  DR5 14 
DR5 OAH  OAH  O 0 1 N N N 20.344 65.647 47.190 1.027  -2.121 -1.579 OAH  DR5 15 
DR5 CAR  CAR  C 0 1 N N R 19.899 68.008 47.209 3.047  -1.301 -0.522 CAR  DR5 16 
DR5 OAG  OAG  O 0 1 N N N 21.238 68.327 46.820 3.918  -2.033 -1.387 OAG  DR5 17 
DR5 CAV  CAV  C 0 1 N N R 18.950 69.089 46.690 3.741  -0.015 -0.066 CAV  DR5 18 
DR5 OAK  OAK  O 0 1 N N N 19.303 70.353 47.271 4.957  -0.345 0.609  OAK  DR5 19 
DR5 CAA  CAA  C 0 1 N N N 18.599 71.403 46.603 5.615  0.889  0.901  CAA  DR5 20 
DR5 OAM  OAM  O 0 1 N N N 17.608 68.733 47.062 2.887  0.706  0.820  OAM  DR5 21 
DR5 CAU  CAU  C 0 1 N N R 17.189 67.508 46.436 1.772  1.170  0.062  CAU  DR5 22 
DR5 CAJ  CAJ  C 0 1 N N N 15.715 67.248 46.757 0.925  2.108  0.925  CAJ  DR5 23 
DR5 OAC  OAC  O 0 1 N N N 15.550 67.070 48.166 1.683  3.278  1.241  OAC  DR5 24 
DR5 HO2  HO2  H 0 1 N N N 15.576 63.726 46.717 -1.406 2.462  -1.759 HO2  DR5 25 
DR5 H2   H2   H 0 1 N N N 17.146 62.726 45.301 -2.798 0.641  -1.796 H2   DR5 26 
DR5 H3   H3   H 0 1 N N N 17.945 61.442 47.992 -3.457 1.702  0.992  H3   DR5 27 
DR5 HO3  HO3  H 0 1 N N N 17.528 59.535 46.700 -4.644 2.573  -0.765 HO3  DR5 28 
DR5 H4   H4   H 0 1 N N N 19.828 60.433 46.741 -4.734 -0.365 1.288  H4   DR5 29 
DR5 HO4  HO4  H 0 1 N N N 20.151 61.181 44.556 -5.238 -0.654 -0.929 HO4  DR5 30 
DR5 H5   H5   H 0 1 N N N 20.171 62.645 47.833 -2.322 -0.381 1.896  H5   DR5 31 
DR5 H61  1H6  H 0 1 N N N 21.566 62.345 45.068 -3.767 -2.415 2.195  H61  DR5 32 
DR5 H62  2H6  H 0 1 N N N 22.081 61.600 46.488 -3.212 -2.999 0.608  H62  DR5 33 
DR5 HO6  HO6  H 0 1 N N N 23.134 63.673 46.194 -1.984 -3.847 2.348  HO6  DR5 34 
DR5 H1   H1   H 0 1 N N N 18.242 64.030 47.881 -1.069 0.895  0.707  H1   DR5 35 
DR5 HAX  HAX  H 0 1 N N N 17.936 66.157 48.001 0.578  -0.572 0.490  HAX  DR5 36 
DR5 HAS  HAS  H 0 1 N N N 19.640 66.684 45.507 2.017  -0.415 -2.200 HAS  DR5 37 
DR5 HAH  HAH  H 0 1 N N N 21.255 65.845 47.010 1.596  -2.667 -2.139 HAH  DR5 38 
DR5 HAR  HAR  H 0 1 N N N 19.833 67.958 48.321 2.799  -1.910 0.347  HAR  DR5 39 
DR5 HAG  HAG  H 0 1 N N N 21.481 69.168 47.189 4.710  -2.242 -0.874 HAG  DR5 40 
DR5 HAV  HAV  H 0 1 N N N 19.024 69.171 45.581 3.966  0.603  -0.935 HAV  DR5 41 
DR5 HAA1 1HAA H 0 0 N N N 17.497 71.235 46.601 5.821  1.420  -0.028 HAA1 DR5 42 
DR5 HAA2 2HAA H 0 0 N N N 18.873 72.385 47.054 4.974  1.502  1.535  HAA2 DR5 43 
DR5 HAA3 3HAA H 0 0 N N N 18.766 71.386 45.501 6.553  0.687  1.420  HAA3 DR5 44 
DR5 HAU  HAU  H 0 1 N N N 17.322 67.612 45.334 2.130  1.710  -0.816 HAU  DR5 45 
DR5 HAJ1 1HAJ H 0 0 N N N 15.304 66.390 46.175 0.027  2.394  0.377  HAJ1 DR5 46 
DR5 HAJ2 2HAJ H 0 0 N N N 15.051 68.048 46.355 0.643  1.598  1.846  HAJ2 DR5 47 
DR5 HAC  HAC  H 0 1 N N N 14.635 66.909 48.365 1.114  3.841  1.784  HAC  DR5 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 
DR5 O2  C2   SING N N 1  
DR5 O2  HO2  SING N N 2  
DR5 C2  C3   SING N N 3  
DR5 C2  C1   SING N N 4  
DR5 C2  H2   SING N N 5  
DR5 C3  O3   SING N N 6  
DR5 C3  C4   SING N N 7  
DR5 C3  H3   SING N N 8  
DR5 O3  HO3  SING N N 9  
DR5 C4  O4   SING N N 10 
DR5 C4  C5   SING N N 11 
DR5 C4  H4   SING N N 12 
DR5 O4  HO4  SING N N 13 
DR5 C5  C6   SING N N 14 
DR5 C5  O5   SING N N 15 
DR5 C5  H5   SING N N 16 
DR5 C6  O6   SING N N 17 
DR5 C6  H61  SING N N 18 
DR5 C6  H62  SING N N 19 
DR5 O6  HO6  SING N N 20 
DR5 O5  C1   SING N N 21 
DR5 C1  O1   SING N N 22 
DR5 C1  H1   SING N N 23 
DR5 O1  CAX  SING N N 24 
DR5 CAX CAS  SING N N 25 
DR5 CAX CAU  SING N N 26 
DR5 CAX HAX  SING N N 27 
DR5 CAS OAH  SING N N 28 
DR5 CAS CAR  SING N N 29 
DR5 CAS HAS  SING N N 30 
DR5 OAH HAH  SING N N 31 
DR5 CAR OAG  SING N N 32 
DR5 CAR CAV  SING N N 33 
DR5 CAR HAR  SING N N 34 
DR5 OAG HAG  SING N N 35 
DR5 CAV OAK  SING N N 36 
DR5 CAV OAM  SING N N 37 
DR5 CAV HAV  SING N N 38 
DR5 OAK CAA  SING N N 39 
DR5 CAA HAA1 SING N N 40 
DR5 CAA HAA2 SING N N 41 
DR5 CAA HAA3 SING N N 42 
DR5 OAM CAU  SING N N 43 
DR5 CAU CAJ  SING N N 44 
DR5 CAU HAU  SING N N 45 
DR5 CAJ OAC  SING N N 46 
DR5 CAJ HAJ1 SING N N 47 
DR5 CAJ HAJ2 SING N N 48 
DR5 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 
DR5 SMILES           ACDLabs              10.04 OC2C(O)C(OC1OC(CO)C(O)C(O)C1O)C(OC2OC)CO                                                                                                          
DR5 InChI            InChI                1.02b InChI=1/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 
DR5 InChIKey         InChI                1.02b FHNIYFZSHCGBPP-ABBMIVAOBI                                                                                                                         
DR5 SMILES_CANONICAL CACTVS               3.341 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                                                               
DR5 SMILES           CACTVS               3.341 CO[CH]1O[CH](CO)[CH](O[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O)[CH](O)[CH]1O                                                                            
DR5 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 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                                                           
DR5 SMILES           "OpenEye OEToolkits" 1.5.0 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 
DR5 "SYSTEMATIC NAME" ACDLabs              10.04 "methyl 4-O-beta-D-galactopyranosyl-beta-D-glucopyranoside"                                                                     
DR5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxy-oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol 
# 
