data_BAD
# 
_chem_comp.id                                    BAD 
_chem_comp.name                                  "(1S)-2-amino-1-phenylethyl 6-O-beta-L-glucopyranosyl-alpha-D-mannopyranoside" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H31 N O11" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2008-05-06 
_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                        461.460 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     BAD 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        2QJE 
_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 
BAD C1   C1   C 0 1 Y N N 17.096 20.894 15.836 5.396  -3.157 -1.918 C1   BAD 1  
BAD C2   C2   C 0 1 Y N N 16.042 20.329 15.128 4.181  -2.750 -1.399 C2   BAD 2  
BAD C3   C3   C 0 1 Y N N 15.671 19.005 15.344 4.143  -1.821 -0.376 C3   BAD 3  
BAD C4   C4   C 0 1 Y N N 16.375 18.254 16.282 5.320  -1.300 0.128  C4   BAD 4  
BAD C5   C5   C 0 1 Y N N 17.428 18.814 16.992 6.535  -1.708 -0.391 C5   BAD 5  
BAD C6   C6   C 0 1 Y N N 17.790 20.136 16.769 6.573  -2.636 -1.414 C6   BAD 6  
BAD C13  C13  C 0 1 N N S 14.531 18.393 14.573 2.819  -1.376 0.190  C13  BAD 7  
BAD C15  C15  C 0 1 N N N 15.044 17.650 13.330 2.545  -2.124 1.496  C15  BAD 8  
BAD N17  N17  N 0 1 N N N 15.737 18.520 12.385 1.261  -1.681 2.054  N17  BAD 9  
BAD O19  O19  O 0 1 N N N 13.855 17.481 15.417 2.858  0.030  0.444  O19  BAD 10 
BAD C21  C21  C 0 1 N N S 12.445 17.479 15.342 2.375  0.830  -0.637 C21  BAD 11 
BAD O23  O23  O 0 1 N N N 12.067 17.431 13.976 0.949  0.893  -0.583 O23  BAD 12 
BAD C25  C25  C 0 1 N N R 11.257 16.357 13.540 0.435  1.439  0.634  C25  BAD 13 
BAD C27  C27  C 0 1 N N S 10.015 16.340 14.438 0.934  2.876  0.798  C27  BAD 14 
BAD C29  C29  C 0 1 N N S 11.908 16.285 16.156 2.953  2.243  -0.524 C29  BAD 15 
BAD C31  C31  C 0 1 N N S 10.419 16.003 15.892 2.466  2.882  0.780  C31  BAD 16 
BAD C34  C34  C 0 1 N N N 10.939 16.591 12.062 -1.094 1.432  0.590  C34  BAD 17 
BAD O36  O36  O 0 1 N N N 12.155 16.572 11.341 -1.565 0.083  0.605  O36  BAD 18 
BAD C38  C38  C 0 1 N N S 12.146 17.137 10.048 -2.989 -0.037 0.567  C38  BAD 19 
BAD O40  O40  O 0 1 N N N 13.498 17.399 9.723  -3.466 0.356  -0.721 O40  BAD 20 
BAD C42  C42  C 0 1 N N S 13.724 17.989 8.457  -4.887 0.298  -0.860 C42  BAD 21 
BAD C44  C44  C 0 1 N N R 13.208 17.043 7.364  -5.361 -1.142 -0.649 C44  BAD 22 
BAD C46  C46  C 0 1 N N R 11.728 16.754 7.614  -4.909 -1.622 0.734  C46  BAD 23 
BAD C48  C48  C 0 1 N N S 11.553 16.158 9.017  -3.387 -1.490 0.836  C48  BAD 24 
BAD O51  O51  O 0 1 N N N 12.098 16.412 17.550 2.513  3.029  -1.634 O51  BAD 25 
BAD O53  O53  O 0 1 N N N 9.721  16.810 16.831 2.940  4.227  0.859  O53  BAD 26 
BAD O55  O55  O 0 1 N N N 9.052  15.425 13.945 0.469  3.404  2.042  O55  BAD 27 
BAD O57  O57  O 0 1 N N N 10.172 15.948 9.265  -2.961 -1.867 2.147  O57  BAD 28 
BAD O59  O59  O 0 1 N N N 11.321 15.870 6.584  -5.284 -2.990 0.911  O59  BAD 29 
BAD O61  O61  O 0 1 N N N 13.345 17.618 6.080  -6.787 -1.192 -0.730 O61  BAD 30 
BAD C63  C63  C 0 1 N N N 15.230 18.243 8.359  -5.282 0.765  -2.263 C63  BAD 31 
BAD O65  O65  O 0 1 N N N 15.703 18.809 9.567  -4.942 2.144  -2.419 O65  BAD 32 
BAD H1   H1   H 0 1 N N N 17.375 21.922 15.660 5.425  -3.887 -2.714 H1   BAD 33 
BAD H2   H2   H 0 1 N N N 15.505 20.923 14.403 3.262  -3.157 -1.793 H2   BAD 34 
BAD H4   H4   H 0 1 N N N 16.099 17.225 16.459 5.291  -0.573 0.927  H4   BAD 35 
BAD H5   H5   H 0 1 N N N 17.966 18.222 17.718 7.454  -1.300 0.003  H5   BAD 36 
BAD H6   H6   H 0 1 N N N 18.609 20.573 17.320 7.522  -2.954 -1.820 H6   BAD 37 
BAD H13  H13  H 0 1 N N N 13.852 19.193 14.241 2.027  -1.594 -0.527 H13  BAD 38 
BAD H15  H15  H 0 1 N N N 15.747 16.871 13.660 2.506  -3.195 1.300  H15  BAD 39 
BAD H15A H15A H 0 0 N N N 14.168 17.233 12.811 3.343  -1.913 2.209  H15A BAD 40 
BAD HN17 HN17 H 0 0 N N N 15.895 19.412 12.807 0.527  -1.738 1.363  HN17 BAD 41 
BAD HN1A HN1A H 0 0 N N N 16.614 18.109 12.135 1.023  -2.210 2.879  HN1A BAD 42 
BAD H21  H21  H 0 1 N N N 12.011 18.392 15.775 2.684  0.385  -1.584 H21  BAD 43 
BAD H25  H25  H 0 1 N N N 11.743 15.373 13.618 0.777  0.836  1.475  H25  BAD 44 
BAD H27  H27  H 0 1 N N N 9.556  17.339 14.430 0.558  3.489  -0.022 H27  BAD 45 
BAD H29  H29  H 0 1 N N N 12.512 15.438 15.799 4.042  2.192  -0.521 H29  BAD 46 
BAD H31  H31  H 0 1 N N N 10.182 14.936 16.011 2.842  2.311  1.629  H31  BAD 47 
BAD H34  H34  H 0 1 N N N 10.272 15.798 11.692 -1.485 1.963  1.458  H34  BAD 48 
BAD H34A H34A H 0 0 N N N 10.435 17.560 11.931 -1.434 1.925  -0.321 H34A BAD 49 
BAD H38  H38  H 0 1 N N N 11.529 18.047 10.029 -3.428 0.607  1.329  H38  BAD 50 
BAD H42  H42  H 0 1 N N N 13.188 18.941 8.327  -5.351 0.947  -0.117 H42  BAD 51 
BAD H44  H44  H 0 1 N N N 13.802 16.118 7.400  -4.929 -1.784 -1.416 H44  BAD 52 
BAD H46  H46  H 0 1 N N N 11.104 17.660 7.588  -5.380 -1.011 1.504  H46  BAD 53 
BAD H48  H48  H 0 1 N N N 12.076 15.193 9.094  -2.915 -2.139 0.098  H48  BAD 54 
BAD HO51 HO51 H 0 0 N N N 13.028 16.441 17.742 2.783  2.679  -2.494 HO51 BAD 55 
BAD HO53 HO53 H 0 0 N N N 9.565  16.311 17.624 3.904  4.306  0.853  HO53 BAD 56 
BAD HO55 HO55 H 0 0 N N N 8.428  15.220 14.632 0.749  4.314  2.212  HO55 BAD 57 
BAD HO57 HO57 H 0 0 N N N 10.022 15.901 10.202 -2.006 -1.803 2.285  HO57 BAD 58 
BAD HO59 HO59 H 0 0 N N N 11.230 16.352 5.770  -5.028 -3.360 1.767  HO59 BAD 59 
BAD HO61 HO61 H 0 0 N N N 13.376 18.564 6.158  -7.157 -2.077 -0.605 HO61 BAD 60 
BAD H63  H63  H 0 1 N N N 15.749 17.290 8.176  -4.748 0.173  -3.006 H63  BAD 61 
BAD H63A H63A H 0 0 N N N 15.427 18.940 7.531  -6.356 0.637  -2.399 H63A BAD 62 
BAD HO65 HO65 H 0 0 N N N 15.809 18.125 10.218 -5.165 2.508  -3.287 HO65 BAD 63 
# 
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 
BAD C1  C2   DOUB Y N 1  
BAD C1  C6   SING Y N 2  
BAD C2  C3   SING N N 3  
BAD C3  C4   DOUB Y N 4  
BAD C3  C13  SING N N 5  
BAD C4  C5   SING Y N 6  
BAD C5  C6   DOUB N N 7  
BAD C13 C15  SING Y N 8  
BAD C13 O19  SING N N 9  
BAD C15 N17  SING Y N 10 
BAD O19 C21  SING N N 11 
BAD C21 O23  SING N N 12 
BAD C21 C29  SING N N 13 
BAD O23 C25  SING N N 14 
BAD C25 C27  SING N N 15 
BAD C25 C34  SING N N 16 
BAD C27 C31  SING N N 17 
BAD C27 O55  SING N N 18 
BAD C29 C31  SING N N 19 
BAD C29 O51  SING N N 20 
BAD C31 O53  SING N N 21 
BAD C34 O36  SING N N 22 
BAD O36 C38  SING N N 23 
BAD C38 O40  SING N N 24 
BAD C38 C48  SING N N 25 
BAD O40 C42  SING N N 26 
BAD C42 C44  SING N N 27 
BAD C42 C63  SING N N 28 
BAD C44 C46  SING N N 29 
BAD C44 O61  SING N N 30 
BAD C46 C48  SING N N 31 
BAD C46 O59  SING N N 32 
BAD C48 O57  SING N N 33 
BAD C63 O65  SING N N 34 
BAD C1  H1   SING N N 35 
BAD C2  H2   SING N N 36 
BAD C4  H4   SING N N 37 
BAD C5  H5   SING N N 38 
BAD C6  H6   SING N N 39 
BAD C13 H13  SING N N 40 
BAD C15 H15  SING N N 41 
BAD C15 H15A SING N N 42 
BAD N17 HN17 SING N N 43 
BAD N17 HN1A SING N N 44 
BAD C21 H21  SING N N 45 
BAD C25 H25  SING N N 46 
BAD C27 H27  SING N N 47 
BAD C29 H29  SING N N 48 
BAD C31 H31  SING N N 49 
BAD C34 H34  SING N N 50 
BAD C34 H34A SING N N 51 
BAD C38 H38  SING N N 52 
BAD C42 H42  SING N N 53 
BAD C44 H44  SING N N 54 
BAD C46 H46  SING N N 55 
BAD C48 H48  SING N N 56 
BAD O51 HO51 SING N N 57 
BAD O53 HO53 SING N N 58 
BAD O55 HO55 SING N N 59 
BAD O57 HO57 SING N N 60 
BAD O59 HO59 SING N N 61 
BAD O61 HO61 SING N N 62 
BAD C63 H63  SING N N 63 
BAD C63 H63A SING N N 64 
BAD O65 HO65 SING N N 65 
# 
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 
BAD SMILES           ACDLabs              10.04 O(C(c1ccccc1)CN)C2OC(C(O)C(O)C2O)COC3OC(CO)C(O)C(O)C3O                                                                                                                                           
BAD InChI            InChI                1.02b InChI=1/C20H31NO11/c21-6-10(9-4-2-1-3-5-9)30-20-18(28)16(26)14(24)12(32-20)8-29-19-17(27)15(25)13(23)11(7-22)31-19/h1-5,10-20,22-28H,6-8,21H2/t10-,11+,12-,13+,14-,15-,16+,17+,18+,19+,20+/m1/s1 
BAD InChIKey         InChI                1.02b CUIKJXSFFYMXSE-GGYSUDRNBO                                                                                                                                                                        
BAD SMILES_CANONICAL CACTVS               3.341 NC[C@@H](O[C@H]1O[C@H](CO[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O)c3ccccc3                                                                                           
BAD SMILES           CACTVS               3.341 NC[CH](O[CH]1O[CH](CO[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O)[CH](O)[CH](O)[CH]1O)c3ccccc3                                                                                                            
BAD SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)[C@@H](CN)O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)CO)O)O)O)O)O)O                                                                                     
BAD SMILES           "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)C(CN)OC2C(C(C(C(O2)COC3C(C(C(C(O3)CO)O)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 
BAD "SYSTEMATIC NAME" ACDLabs              10.04 "(1S)-2-amino-1-phenylethyl 6-O-beta-L-glucopyranosyl-alpha-D-mannopyranoside"                                                                 
BAD "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2S,3S,4S,5S,6R)-2-[(1S)-2-amino-1-phenyl-ethoxy]-6-[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxane-3,4,5-triol 
# 
