data_DR3
# 
_chem_comp.id                                    DR3 
_chem_comp.name                                  6-DEOXY-ALPHA-L-GLUCOPYRANOSYL-(1->2)-BETA-D-GULOPYRANOSYL-(1->3)-2-DEOXY-2-[(1-HYDROXYETHYL)AMINO]-ALPHA-L-TALOPYRANOSE 
_chem_comp.type                                  SACCHARIDE 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H37 N O15" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "H TYPE I 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                        531.505 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     DR3 
_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        1ZI5 
_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 
DR3 OAL    OAL  O 0 1 N N N 13.161 62.151 47.606 -4.876 0.305  -1.164 OAL    DR3 1  
DR3 CBO    CBO  C 0 1 N N S 13.201 62.643 46.264 -4.376 -0.190 0.080  CBO    DR3 2  
DR3 CBN    CBN  C 0 1 N N R 12.814 64.124 46.234 -3.878 -1.627 -0.104 CBN    DR3 3  
DR3 OAK    OAK  O 0 1 N N N 11.460 64.275 46.670 -4.981 -2.487 -0.397 OAK    DR3 4  
DR3 CBL    CBL  C 0 1 N N S 12.962 64.682 44.817 -3.203 -2.081 1.195  CBL    DR3 5  
DR3 OAI    OAI  O 0 1 N N N 11.993 64.074 43.959 -4.177 -2.166 2.238  OAI    DR3 6  
DR3 CBH    CBH  C 0 1 N N S 14.374 64.395 44.296 -2.128 -1.062 1.581  CBH    DR3 7  
DR3 CAC    CAC  C 0 1 N N N 14.530 64.915 42.866 -1.426 -1.525 2.860  CAC    DR3 8  
DR3 OBB    OBB  O 0 1 N N N 14.634 62.981 44.332 -2.728 0.212  1.804  OBB    DR3 9  
DR3 CBQ    CBQ  C 0 1 N N S 14.597 62.443 45.667 -3.213 0.686  0.549  CBQ    DR3 10 
DR3 "O2'"  O2*  O 0 1 N N N 15.566 63.106 46.494 -2.160 0.636  -0.417 "O2'"  DR3 11 
DR3 "C2'"  C2*  C 0 1 N N R 16.907 62.837 46.054 -1.268 1.710  -0.111 "C2'"  DR3 12 
DR3 "C3'"  C3*  C 0 1 N N S 17.450 61.572 46.724 -1.631 2.935  -0.957 "C3'"  DR3 13 
DR3 "O3'"  O3*  O 0 1 N N N 16.683 60.440 46.307 -2.912 3.431  -0.564 "O3'"  DR3 14 
DR3 "C4'"  C4*  C 0 1 N N R 18.922 61.357 46.362 -0.569 4.017  -0.731 "C4'"  DR3 15 
DR3 "O4'"  O4*  O 0 1 N N N 19.037 61.102 44.959 -0.632 4.478  0.620  "O4'"  DR3 16 
DR3 "C5'"  C5*  C 0 1 N N R 19.721 62.612 46.725 0.815  3.423  -1.005 "C5'"  DR3 17 
DR3 "C6'"  C6*  C 0 1 N N N 21.188 62.447 46.322 1.879  4.505  -0.814 "C6'"  DR3 18 
DR3 "O6'"  O6*  O 0 1 N N N 21.913 63.629 46.672 3.157  3.988  -1.188 "O6'"  DR3 19 
DR3 "O5'"  O5*  O 0 1 N N N 19.158 63.746 46.046 1.066  2.347  -0.103 "O5'"  DR3 20 
DR3 "C1'"  C1*  C 0 1 N N R 17.801 64.002 46.451 0.168  1.289  -0.433 "C1'"  DR3 21 
DR3 "O1'"  O1*  O 0 1 N N N 17.326 65.188 45.796 0.504  0.126  0.328  "O1'"  DR3 22 
DR3 CBV    CBV  C 0 1 N N R 17.946 66.349 46.367 1.810  -0.277 -0.090 CBV    DR3 23 
DR3 CBU    CBU  C 0 1 N N S 18.423 67.308 45.273 2.799  -0.097 1.068  CBU    DR3 24 
DR3 OAE    OAE  O 0 1 N N N 19.427 66.664 44.483 2.944  1.293  1.363  OAE    DR3 25 
DR3 CBK    CBK  C 0 1 N N R 18.999 68.580 45.901 4.155  -0.679 0.662  CBK    DR3 26 
DR3 CAV    CAV  C 0 1 N N N 19.413 69.561 44.802 5.156  -0.475 1.801  CAV    DR3 27 
DR3 OAG    OAG  O 0 1 N N N 18.273 69.907 44.012 6.452  -0.905 1.379  OAG    DR3 28 
DR3 OBA    OBA  O 0 1 N N N 18.016 69.201 46.747 4.021  -2.073 0.392  OBA    DR3 29 
DR3 CBI    CBI  C 0 1 N N R 17.633 68.356 47.845 3.225  -2.211 -0.783 CBI    DR3 30 
DR3 OAH    OAH  O 0 1 N N N 16.706 69.047 48.686 3.215  -3.581 -1.190 OAH    DR3 31 
DR3 CBS    CBS  C 0 1 N N R 16.983 67.078 47.308 1.793  -1.755 -0.496 CBS    DR3 32 
DR3 NAX    NAX  N 0 1 N N N 16.594 66.197 48.420 0.972  -1.925 -1.702 NAX    DR3 33 
DR3 CBF    CBF  C 0 1 N N S 15.338 65.836 48.674 0.395  -3.274 -1.634 CBF    DR3 34 
DR3 CAB    CAB  C 0 1 N N N 14.252 66.826 48.244 0.329  -3.872 -3.040 CAB    DR3 35 
DR3 OAD    OAD  O 0 1 N N N 15.091 65.010 49.725 -0.922 -3.201 -1.085 OAD    DR3 36 
DR3 HAL    HAL  H 0 1 N N N 13.401 61.232 47.625 -5.179 1.209  -1.003 HAL    DR3 37 
DR3 HBO    HBO  H 0 1 N N N 12.468 62.071 45.649 -5.170 -0.172 0.826  HBO    DR3 38 
DR3 HBN    HBN  H 0 1 N N N 13.492 64.688 46.917 -3.158 -1.663 -0.922 HBN    DR3 39 
DR3 HAK    HAK  H 0 1 N N N 11.220 65.194 46.651 -5.375 -2.166 -1.220 HAK    DR3 40 
DR3 HBL    HBL  H 0 1 N N N 12.796 65.784 44.833 -2.743 -3.058 1.046  HBL    DR3 41 
DR3 HAI    HAI  H 0 1 N N N 12.085 64.420 43.079 -3.705 -2.425 3.041  HAI    DR3 42 
DR3 HBH    HBH  H 0 1 N N N 15.108 64.919 44.951 -1.398 -0.984 0.775  HBH    DR3 43 
DR3 HAC1   1HAC H 0 0 N N N 14.270 65.996 42.787 -2.162 -1.642 3.655  HAC1   DR3 44 
DR3 HAC2   2HAC H 0 0 N N N 15.558 64.706 42.487 -0.932 -2.479 2.678  HAC2   DR3 45 
DR3 HAC3   3HAC H 0 0 N N N 13.746 64.506 42.187 -0.685 -0.782 3.157  HAC3   DR3 46 
DR3 HBQ    HBQ  H 0 1 N N N 14.835 61.355 45.624 -3.555 1.715  0.658  HBQ    DR3 47 
DR3 "H2'"  H2*  H 0 1 N N N 16.897 62.697 44.948 -1.348 1.960  0.947  "H2'"  DR3 48 
DR3 "H3'"  H3*  H 0 1 N N N 17.370 61.693 47.830 -1.653 2.659  -2.011 "H3'"  DR3 49 
DR3 H2     H2   H 0 1 N N N 17.020 59.655 46.723 -3.092 4.207  -1.112 H2     DR3 50 
DR3 "H4'"  H4*  H 0 1 N N N 19.323 60.484 46.928 -0.748 4.851  -1.410 "H4'"  DR3 51 
DR3 H1     H1   H 0 1 N N N 19.950 60.969 44.734 0.055  5.150  0.719  H1     DR3 52 
DR3 "H5'"  H5*  H 0 1 N N N 19.670 62.768 47.828 0.854  3.053  -2.030 "H5'"  DR3 53 
DR3 "H6'1" 1H6* H 0 0 N N N 21.303 62.186 45.244 1.638  5.366  -1.439 "H6'1" DR3 54 
DR3 "H6'2" 2H6* H 0 0 N N N 21.644 61.528 46.758 1.902  4.811  0.232  "H6'2" DR3 55 
DR3 "H6'"  H6*  H 0 1 N N N 22.824 63.527 46.422 3.798  4.700  -1.053 "H6'"  DR3 56 
DR3 "H1'"  H1*  H 0 1 N N N 17.774 64.132 47.558 0.250  1.063  -1.496 "H1'"  DR3 57 
DR3 HBV    HBV  H 0 1 N N N 18.829 66.004 46.954 2.126  0.330  -0.939 HBV    DR3 58 
DR3 HBU    HBU  H 0 1 N N N 17.558 67.585 44.627 2.426  -0.621 1.948  HBU    DR3 59 
DR3 HAE    HAE  H 0 1 N N N 19.723 67.259 43.804 3.577  1.359  2.092  HAE    DR3 60 
DR3 HBK    HBK  H 0 1 N N N 19.891 68.306 46.511 4.515  -0.170 -0.232 HBK    DR3 61 
DR3 HAV1   1HAV H 0 0 N N N 20.251 69.167 44.181 5.192  0.581  2.068  HAV1   DR3 62 
DR3 HAV2   2HAV H 0 0 N N N 19.928 70.460 45.214 4.844  -1.058 2.668  HAV2   DR3 63 
DR3 HAG    HAG  H 0 1 N N N 18.530 70.516 43.330 7.050  -0.759 2.125  HAG    DR3 64 
DR3 HBI    HBI  H 0 1 N N N 18.540 68.090 48.437 3.647  -1.600 -1.580 HBI    DR3 65 
DR3 HAH    HAH  H 0 1 N N N 16.453 68.489 49.412 4.134  -3.829 -1.361 HAH    DR3 66 
DR3 HBS    HBS  H 0 1 N N N 16.067 67.357 46.737 1.376  -2.351 0.316  HBS    DR3 67 
DR3 HAX    HAX  H 0 1 N N N 16.967 66.610 49.275 1.606  -1.920 -2.487 HAX    DR3 68 
DR3 HBF    HBF  H 0 1 N N N 15.204 65.042 47.902 1.018  -3.904 -0.999 HBF    DR3 69 
DR3 HAB1   1HAB H 0 0 N N N 14.365 67.063 47.160 1.334  -3.928 -3.459 HAB1   DR3 70 
DR3 HAB2   2HAB H 0 0 N N N 13.200 66.524 48.457 -0.099 -4.873 -2.989 HAB2   DR3 71 
DR3 HAB3   3HAB H 0 0 N N N 14.455 67.827 48.691 -0.294 -3.242 -3.674 HAB3   DR3 72 
DR3 HAD    HAD  H 0 1 N N N 14.195 64.752 49.906 -1.290 -4.095 -1.122 HAD    DR3 73 
# 
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 
DR3 OAL   CBO    SING N N 1  
DR3 OAL   HAL    SING N N 2  
DR3 CBO   CBN    SING N N 3  
DR3 CBO   CBQ    SING N N 4  
DR3 CBO   HBO    SING N N 5  
DR3 CBN   OAK    SING N N 6  
DR3 CBN   CBL    SING N N 7  
DR3 CBN   HBN    SING N N 8  
DR3 OAK   HAK    SING N N 9  
DR3 CBL   OAI    SING N N 10 
DR3 CBL   CBH    SING N N 11 
DR3 CBL   HBL    SING N N 12 
DR3 OAI   HAI    SING N N 13 
DR3 CBH   CAC    SING N N 14 
DR3 CBH   OBB    SING N N 15 
DR3 CBH   HBH    SING N N 16 
DR3 CAC   HAC1   SING N N 17 
DR3 CAC   HAC2   SING N N 18 
DR3 CAC   HAC3   SING N N 19 
DR3 OBB   CBQ    SING N N 20 
DR3 CBQ   "O2'"  SING N N 21 
DR3 CBQ   HBQ    SING N N 22 
DR3 "O2'" "C2'"  SING N N 23 
DR3 "C2'" "C3'"  SING N N 24 
DR3 "C2'" "C1'"  SING N N 25 
DR3 "C2'" "H2'"  SING N N 26 
DR3 "C3'" "O3'"  SING N N 27 
DR3 "C3'" "C4'"  SING N N 28 
DR3 "C3'" "H3'"  SING N N 29 
DR3 "O3'" H2     SING N N 30 
DR3 "C4'" "O4'"  SING N N 31 
DR3 "C4'" "C5'"  SING N N 32 
DR3 "C4'" "H4'"  SING N N 33 
DR3 "O4'" H1     SING N N 34 
DR3 "C5'" "C6'"  SING N N 35 
DR3 "C5'" "O5'"  SING N N 36 
DR3 "C5'" "H5'"  SING N N 37 
DR3 "C6'" "O6'"  SING N N 38 
DR3 "C6'" "H6'1" SING N N 39 
DR3 "C6'" "H6'2" SING N N 40 
DR3 "O6'" "H6'"  SING N N 41 
DR3 "O5'" "C1'"  SING N N 42 
DR3 "C1'" "O1'"  SING N N 43 
DR3 "C1'" "H1'"  SING N N 44 
DR3 "O1'" CBV    SING N N 45 
DR3 CBV   CBU    SING N N 46 
DR3 CBV   CBS    SING N N 47 
DR3 CBV   HBV    SING N N 48 
DR3 CBU   OAE    SING N N 49 
DR3 CBU   CBK    SING N N 50 
DR3 CBU   HBU    SING N N 51 
DR3 OAE   HAE    SING N N 52 
DR3 CBK   CAV    SING N N 53 
DR3 CBK   OBA    SING N N 54 
DR3 CBK   HBK    SING N N 55 
DR3 CAV   OAG    SING N N 56 
DR3 CAV   HAV1   SING N N 57 
DR3 CAV   HAV2   SING N N 58 
DR3 OAG   HAG    SING N N 59 
DR3 OBA   CBI    SING N N 60 
DR3 CBI   OAH    SING N N 61 
DR3 CBI   CBS    SING N N 62 
DR3 CBI   HBI    SING N N 63 
DR3 OAH   HAH    SING N N 64 
DR3 CBS   NAX    SING N N 65 
DR3 CBS   HBS    SING N N 66 
DR3 NAX   CBF    SING N N 67 
DR3 NAX   HAX    SING N N 68 
DR3 CBF   CAB    SING N N 69 
DR3 CBF   OAD    SING N N 70 
DR3 CBF   HBF    SING N N 71 
DR3 CAB   HAB1   SING N N 72 
DR3 CAB   HAB2   SING N N 73 
DR3 CAB   HAB3   SING N N 74 
DR3 OAD   HAD    SING N N 75 
# 
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 
DR3 SMILES           ACDLabs              10.04 O(C1C(O)C(OC(O)C1NC(O)C)CO)C3OC(C(O)C(O)C3OC2OC(C)C(O)C(O)C2O)CO 
DR3 InChI            InChI                1.02b 
InChI=1/C20H37NO15/c1-5-10(25)13(28)15(30)19(32-5)36-17-14(29)11(26)7(3-22)34-20(17)35-16-9(21-6(2)24)18(31)33-8(4-23)12(16)27/h5-31H,3-4H2,1-2H3/t5-,6-,7+,8+,9+,10+,11-,12+,13+,14-,15-,16+,17+,18+,19-,20-/m0/s1 
DR3 InChIKey         InChI                1.02b XWHQMQWQSYEMJS-WLZYAXAUBU 
DR3 SMILES_CANONICAL CACTVS               3.341 C[C@H](O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O 
DR3 SMILES           CACTVS               3.341 C[CH](O)N[CH]1[CH](O)O[CH](CO)[CH](O)[CH]1O[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O[CH]3O[CH](C)[CH](O)[CH](O)[CH]3O 
DR3 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]([C@@H](O[C@@H]([C@H]3O)CO)O)N[C@H](C)O)CO)O)O)O)O)O 
DR3 SMILES           "OpenEye OEToolkits" 1.5.0 CC1C(C(C(C(O1)OC2C(C(C(OC2OC3C(C(OC(C3O)CO)O)NC(C)O)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 
DR3 "SYSTEMATIC NAME" ACDLabs              10.04 6-deoxy-alpha-L-galactopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->3)-2-deoxy-2-{[(1S)-1-hydroxyethyl]amino}-beta-D-glucopyranose                                                                    
DR3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2S,3S,4R,5S,6S)-2-[(2R,3R,4S,5R,6R)-2-[(2R,3R,4R,5S,6R)-2,5-dihydroxy-3-(1-hydroxyethylamino)-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyl-oxane-3,4,5-triol 
# 
