data_DR2
# 
_chem_comp.id                                    DR2 
_chem_comp.name                                  6-DEOXY-ALPHA-L-IDOPYRANOSYL-(1->2)-ALPHA-D-GLUCOPYRANOSYL-(1->4)-2-(ACETYLAMINO)-2-DEOXY-BETA-L-GULOPYRANOSE 
_chem_comp.type                                  SACCHARIDE 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H35 N O15" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "H TYPE II TRISACCHARIDE" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2005-05-11 
_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                        529.490 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     DR2 
_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        1ZI4 
_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 
DR2 OAZ    OAZ  O 0 1 N Y N 19.704 66.228 47.009 2.599  0.802  1.710  OAZ    DR2 1  
DR2 CBV    CBV  C 0 1 N N R 19.256 66.954 45.854 2.489  -0.294 0.799  CBV    DR2 2  
DR2 CBS    CBS  C 0 1 N N R 19.484 68.453 46.076 3.843  -0.548 0.128  CBS    DR2 3  
DR2 NAX    NAX  N 0 1 N N N 20.929 68.733 46.076 4.806  -1.016 1.128  NAX    DR2 4  
DR2 CBF    CBF  C 0 1 N N N 21.439 69.929 46.356 6.126  -0.831 0.931  CBF    DR2 5  
DR2 CAB    CAB  C 0 1 N N N 22.956 70.037 46.186 7.116  -1.313 1.960  CAB    DR2 6  
DR2 OAD    OAD  O 0 1 N N N 20.766 70.919 46.639 6.517  -0.277 -0.074 OAD    DR2 7  
DR2 CBI    CBI  C 0 1 N N R 18.802 69.289 44.989 3.670  -1.613 -0.957 CBI    DR2 8  
DR2 OAH    OAH  O 0 1 N N N 18.837 70.638 45.463 4.934  -1.879 -1.568 OAH    DR2 9  
DR2 OBA    OBA  O 0 1 N N N 17.403 68.966 44.955 2.754  -1.150 -1.947 OBA    DR2 10 
DR2 CBK    CBK  C 0 1 N N R 17.192 67.601 44.559 1.465  -1.068 -1.341 CBK    DR2 11 
DR2 CAV    CAV  C 0 1 N N N 15.687 67.335 44.496 0.418  -0.758 -2.412 CAV    DR2 12 
DR2 OAG    OAG  O 0 1 N N N 15.132 67.455 45.809 0.327  -1.857 -3.321 OAG    DR2 13 
DR2 CBU    CBU  C 0 1 N N S 17.795 66.629 45.562 1.459  0.041  -0.286 CBU    DR2 14 
DR2 "O1'"  O1*  O 0 1 N N N 17.571 65.311 45.033 0.159  0.134  0.301  "O1'"  DR2 15 
DR2 "C1'"  C1*  C 0 1 N N S 17.908 64.226 45.911 -0.467 1.288  -0.264 "C1'"  DR2 16 
DR2 "O5'"  O5*  O 0 1 N N N 19.255 63.826 45.601 0.165  2.464  0.237  "O5'"  DR2 17 
DR2 "C5'"  C5*  C 0 1 N N R 19.701 62.695 46.368 -0.362 3.579  -0.479 "C5'"  DR2 18 
DR2 "C6'"  C6*  C 0 1 N N N 21.153 62.365 46.013 0.424  4.838  -0.108 "C6'"  DR2 19 
DR2 "O6'"  O6*  O 0 1 N N N 21.998 63.470 46.345 1.776  4.703  -0.547 "O6'"  DR2 20 
DR2 "C4'"  C4*  C 0 1 N N R 18.818 61.491 46.037 -1.837 3.775  -0.120 "C4'"  DR2 21 
DR2 "O4'"  O4*  O 0 1 N N N 18.935 61.185 44.644 -1.965 3.984  1.287  "O4'"  DR2 22 
DR2 "C3'"  C3*  C 0 1 N N S 17.362 61.831 46.360 -2.620 2.521  -0.526 "C3'"  DR2 23 
DR2 "O3'"  O3*  O 0 1 N N N 16.527 60.736 45.976 -3.969 2.625  -0.064 "O3'"  DR2 24 
DR2 "C2'"  C2*  C 0 1 N N R 16.931 63.097 45.612 -1.951 1.298  0.110  "C2'"  DR2 25 
DR2 "O2'"  O2*  O 0 1 N N N 15.600 63.489 45.985 -2.574 0.106  -0.374 "O2'"  DR2 26 
DR2 CBQ    CBQ  C 0 1 N N S 14.602 62.773 45.241 -3.576 -0.252 0.579  CBQ    DR2 27 
DR2 OBB    OBB  O 0 1 N N N 14.617 63.186 43.863 -2.953 -0.792 1.743  OBB    DR2 28 
DR2 CBH    CBH  C 0 1 N N S 14.384 64.597 43.706 -2.075 -1.833 1.318  CBH    DR2 29 
DR2 CAC    CAC  C 0 1 N N N 14.514 64.987 42.232 -1.242 -2.313 2.509  CAC    DR2 30 
DR2 CBL    CBL  C 0 1 N N S 12.994 64.970 44.232 -2.890 -3.003 0.763  CBL    DR2 31 
DR2 OAI    OAI  O 0 1 N N N 11.979 64.351 43.437 -3.785 -3.486 1.768  OAI    DR2 32 
DR2 CBN    CBN  C 0 1 N N R 12.852 64.526 45.690 -3.694 -2.521 -0.450 CBN    DR2 33 
DR2 OAK    OAK  O 0 1 N N N 11.504 64.730 46.120 -4.572 -3.558 -0.890 OAK    DR2 34 
DR2 CBO    CBO  C 0 1 N N S 13.217 63.046 45.835 -4.514 -1.293 -0.037 CBO    DR2 35 
DR2 OAL    OAL  O 0 1 N N N 13.182 62.664 47.213 -5.156 -0.737 -1.186 OAL    DR2 36 
DR2 HAZ    HAZ  H 0 1 N N N 19.563 65.299 46.871 3.255  0.549  2.373  HAZ    DR2 37 
DR2 HBV    HBV  H 0 1 N N N 19.844 66.647 44.958 2.174  -1.187 1.339  HBV    DR2 38 
DR2 HBS    HBS  H 0 1 N N N 19.038 68.732 47.059 4.206  0.376  -0.323 HBS    DR2 39 
DR2 HAX    HAX  H 0 1 N N N 21.642 68.035 45.863 4.493  -1.459 1.932  HAX    DR2 40 
DR2 HAB1   1HAB H 0 0 N N N 23.253 69.722 45.158 6.582  -1.782 2.787  HAB1   DR2 41 
DR2 HAB2   2HAB H 0 0 N N N 23.384 71.040 46.421 7.789  -2.039 1.505  HAB2   DR2 42 
DR2 HAB3   3HAB H 0 0 N N N 23.469 69.249 46.786 7.693  -0.467 2.333  HAB3   DR2 43 
DR2 HBI    HBI  H 0 1 N N N 19.292 69.122 44.001 3.285  -2.529 -0.507 HBI    DR2 44 
DR2 HAH    HAH  H 0 1 N N N 18.414 71.157 44.789 4.781  -2.554 -2.244 HAH    DR2 45 
DR2 HBK    HBK  H 0 1 N N N 17.681 67.449 43.568 1.227  -2.019 -0.865 HBK    DR2 46 
DR2 HAV1   1HAV H 0 0 N N N 15.450 66.353 44.025 -0.550 -0.598 -1.938 HAV1   DR2 47 
DR2 HAV2   2HAV H 0 0 N N N 15.172 67.992 43.757 0.709  0.140  -2.956 HAV2   DR2 48 
DR2 HAG    HAG  H 0 1 N N N 14.197 67.290 45.770 -0.342 -1.621 -3.979 HAG    DR2 49 
DR2 HBU    HBU  H 0 1 N N N 17.309 66.706 46.563 1.717  0.991  -0.753 HBU    DR2 50 
DR2 "H1'"  H1*  H 0 1 N N N 17.845 64.504 46.989 -0.369 1.258  -1.349 "H1'"  DR2 51 
DR2 "H5'"  H5*  H 0 1 N N N 19.634 62.934 47.455 -0.271 3.397  -1.550 "H5'"  DR2 52 
DR2 "H6'1" 1H6* H 0 0 N N N 21.264 62.059 44.947 -0.030 5.705  -0.589 "H6'1" DR2 53 
DR2 "H6'2" 2H6* H 0 0 N N N 21.496 61.418 46.491 0.405  4.972  0.974  "H6'2" DR2 54 
DR2 "H6'"  H6*  H 0 1 N N N 22.899 63.265 46.125 2.235  5.515  -0.294 "H6'"  DR2 55 
DR2 "H4'"  H4*  H 0 1 N N N 19.142 60.611 46.641 -2.230 4.640  -0.655 "H4'"  DR2 56 
DR2 H1     H1   H 0 1 N N N 18.387 60.437 44.438 -1.458 4.781  1.499  H1     DR2 57 
DR2 "H3'"  H3*  H 0 1 N N N 17.264 62.014 47.456 -2.612 2.420  -1.611 "H3'"  DR2 58 
DR2 H2     H2   H 0 1 N N N 15.623 60.947 46.177 -4.350 3.405  -0.488 H2     DR2 59 
DR2 "H2'"  H2*  H 0 1 N N N 16.935 62.879 44.519 -2.053 1.348  1.194  "H2'"  DR2 60 
DR2 HBQ    HBQ  H 0 1 N N N 14.827 61.683 45.300 -4.149 0.634  0.853  HBQ    DR2 61 
DR2 HBH    HBH  H 0 1 N N N 15.148 65.155 44.297 -1.412 -1.453 0.542  HBH    DR2 62 
DR2 HAC1   1HAC H 0 0 N N N 13.848 64.378 41.578 -1.905 -2.597 3.325  HAC1   DR2 63 
DR2 HAC2   2HAC H 0 0 N N N 14.333 66.081 42.110 -0.644 -3.174 2.210  HAC2   DR2 64 
DR2 HAC3   3HAC H 0 0 N N N 15.494 64.674 41.802 -0.583 -1.510 2.838  HAC3   DR2 65 
DR2 HBL    HBL  H 0 1 N N N 12.874 66.077 44.171 -2.216 -3.804 0.459  HBL    DR2 66 
DR2 HAI    HAI  H 0 1 N N N 11.117 64.582 43.763 -3.239 -3.779 2.510  HAI    DR2 67 
DR2 HBN    HBN  H 0 1 N N N 13.545 65.131 46.321 -3.013 -2.251 -1.257 HBN    DR2 68 
DR2 HAK    HAK  H 0 1 N N N 11.416 64.454 47.025 -5.065 -3.206 -1.644 HAK    DR2 69 
DR2 HBO    HBO  H 0 1 N N N 12.469 62.438 45.274 -5.266 -1.586 0.695  HBO    DR2 70 
DR2 HAL    HAL  H 0 1 N N N 12.323 62.833 47.582 -5.654 0.034  -0.882 HAL    DR2 71 
# 
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 
DR2 OAZ   CBV    SING N N 1  
DR2 OAZ   HAZ    SING N N 2  
DR2 CBV   CBS    SING N N 3  
DR2 CBV   CBU    SING N N 4  
DR2 CBV   HBV    SING N N 5  
DR2 CBS   NAX    SING N N 6  
DR2 CBS   CBI    SING N N 7  
DR2 CBS   HBS    SING N N 8  
DR2 NAX   CBF    SING N N 9  
DR2 NAX   HAX    SING N N 10 
DR2 CBF   CAB    SING N N 11 
DR2 CBF   OAD    DOUB N N 12 
DR2 CAB   HAB1   SING N N 13 
DR2 CAB   HAB2   SING N N 14 
DR2 CAB   HAB3   SING N N 15 
DR2 CBI   OAH    SING N N 16 
DR2 CBI   OBA    SING N N 17 
DR2 CBI   HBI    SING N N 18 
DR2 OAH   HAH    SING N N 19 
DR2 OBA   CBK    SING N N 20 
DR2 CBK   CAV    SING N N 21 
DR2 CBK   CBU    SING N N 22 
DR2 CBK   HBK    SING N N 23 
DR2 CAV   OAG    SING N N 24 
DR2 CAV   HAV1   SING N N 25 
DR2 CAV   HAV2   SING N N 26 
DR2 OAG   HAG    SING N N 27 
DR2 CBU   "O1'"  SING N N 28 
DR2 CBU   HBU    SING N N 29 
DR2 "O1'" "C1'"  SING N N 30 
DR2 "C1'" "O5'"  SING N N 31 
DR2 "C1'" "C2'"  SING N N 32 
DR2 "C1'" "H1'"  SING N N 33 
DR2 "O5'" "C5'"  SING N N 34 
DR2 "C5'" "C6'"  SING N N 35 
DR2 "C5'" "C4'"  SING N N 36 
DR2 "C5'" "H5'"  SING N N 37 
DR2 "C6'" "O6'"  SING N N 38 
DR2 "C6'" "H6'1" SING N N 39 
DR2 "C6'" "H6'2" SING N N 40 
DR2 "O6'" "H6'"  SING N N 41 
DR2 "C4'" "O4'"  SING N N 42 
DR2 "C4'" "C3'"  SING N N 43 
DR2 "C4'" "H4'"  SING N N 44 
DR2 "O4'" H1     SING N N 45 
DR2 "C3'" "O3'"  SING N N 46 
DR2 "C3'" "C2'"  SING N N 47 
DR2 "C3'" "H3'"  SING N N 48 
DR2 "O3'" H2     SING N N 49 
DR2 "C2'" "O2'"  SING N N 50 
DR2 "C2'" "H2'"  SING N N 51 
DR2 "O2'" CBQ    SING N N 52 
DR2 CBQ   OBB    SING N N 53 
DR2 CBQ   CBO    SING N N 54 
DR2 CBQ   HBQ    SING N N 55 
DR2 OBB   CBH    SING N N 56 
DR2 CBH   CAC    SING N N 57 
DR2 CBH   CBL    SING N N 58 
DR2 CBH   HBH    SING N N 59 
DR2 CAC   HAC1   SING N N 60 
DR2 CAC   HAC2   SING N N 61 
DR2 CAC   HAC3   SING N N 62 
DR2 CBL   OAI    SING N N 63 
DR2 CBL   CBN    SING N N 64 
DR2 CBL   HBL    SING N N 65 
DR2 OAI   HAI    SING N N 66 
DR2 CBN   OAK    SING N N 67 
DR2 CBN   CBO    SING N N 68 
DR2 CBN   HBN    SING N N 69 
DR2 OAK   HAK    SING N N 70 
DR2 CBO   OAL    SING N N 71 
DR2 CBO   HBO    SING N N 72 
DR2 OAL   HAL    SING N N 73 
# 
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 
DR2 SMILES           ACDLabs              10.04 O=C(NC3C(O)C(OC2OC(C(O)C(O)C2OC1OC(C)C(O)C(O)C1O)CO)C(OC3O)CO)C 
DR2 InChI            InChI                1.02b 
InChI=1/C20H35NO15/c1-5-10(25)13(28)15(30)19(32-5)36-17-14(29)11(26)7(3-22)34-20(17)35-16-8(4-23)33-18(31)9(12(16)27)21-6(2)24/h5,7-20,22-23,25-31H,3-4H2,1-2H3,(H,21,24)/t5-,7+,8+,9+,10+,11-,12+,13+,14-,15-,16+,17+,18+,19-,20-/m0/s1/f/h21H 
DR2 InChIKey         InChI                1.02b PHTAQVMXYWFMHF-GRPBOOKKDR 
DR2 SMILES_CANONICAL CACTVS               3.341 C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@H]3[C@H](O)[C@@H](NC(C)=O)[C@H](O)O[C@@H]3CO)[C@@H](O)[C@H](O)[C@@H]1O 
DR2 SMILES           CACTVS               3.341 C[CH]1O[CH](O[CH]2[CH](O)[CH](O)[CH](CO)O[CH]2O[CH]3[CH](O)[CH](NC(C)=O)[CH](O)O[CH]3CO)[CH](O)[CH](O)[CH]1O 
DR2 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)NC(=O)C)O)CO)CO)O)O)O)O)O 
DR2 SMILES           "OpenEye OEToolkits" 1.5.0 CC1C(C(C(C(O1)OC2C(C(C(OC2OC3C(OC(C(C3O)NC(=O)C)O)CO)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 
DR2 "SYSTEMATIC NAME" ACDLabs              10.04 6-deoxy-alpha-L-galactopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->4)-2-(acetylamino)-2-deoxy-beta-D-glucopyranose                                                                                   
DR2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 N-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyl-oxan-2-yl]oxy-oxan-2-yl]oxy-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]ethanamide 
# 
