data_AD7
# 
_chem_comp.id                                    AD7 
_chem_comp.name                                  "octyl 3-amino-3-deoxy-2-O-(2,6-dideoxy-alpha-L-lyxo-hexopyranosyl)-beta-D-galactopyranoside" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H39 N O8" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "2-deoxy-Fuc-3-amino-Gal-H-antigen disaccharide; amino-deoxy-acceptor" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2008-01-04 
_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                        421.526 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     AD7 
_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        2RJ4 
_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 
AD7 CBA  CBA  C 0 1 N N N 13.110 -6.602  -9.295  7.368  -0.015 -0.148 CBA  AD7 1  
AD7 CAZ  CAZ  C 0 1 N N N 12.254 -7.866  -9.211  6.187  -0.832 0.380  CAZ  AD7 2  
AD7 CAY  CAY  C 0 1 N N N 10.874 -7.561  -8.621  4.880  -0.250 -0.164 CAY  AD7 3  
AD7 CAX  CAX  C 0 1 N N N 10.626 -8.373  -7.344  3.700  -1.067 0.364  CAX  AD7 4  
AD7 CAW  CAW  C 0 1 N N N 9.453  -7.802  -6.534  2.393  -0.485 -0.180 CAW  AD7 5  
AD7 CAV  CAV  C 0 1 N N N 8.524  -8.887  -5.969  1.212  -1.302 0.348  CAV  AD7 6  
AD7 OAK  OAK  O 0 1 N N N 9.190  -10.110 -5.553  -0.012 -0.694 -0.068 OAK  AD7 7  
AD7 CAJ  CAJ  C 0 1 N N R 8.656  -11.216 -6.295  -1.182 -1.316 0.467  CAJ  AD7 8  
AD7 OAS  OAS  O 0 1 N N N 7.263  -11.333 -5.958  -1.305 -2.637 -0.064 OAS  AD7 9  
AD7 CAR  CAR  C 0 1 N N R 6.612  -12.434 -6.624  -2.434 -3.361 0.429  CAR  AD7 10 
AD7 CAT  CAT  C 0 1 N N N 5.143  -12.432 -6.218  -2.448 -4.763 -0.184 CAT  AD7 11 
AD7 OAU  OAU  O 0 1 N N N 4.533  -11.217 -6.660  -1.305 -5.492 0.269  OAU  AD7 12 
AD7 CAP  CAP  C 0 1 N N R 7.290  -13.754 -6.240  -3.719 -2.623 0.045  CAP  AD7 13 
AD7 OAQ  OAQ  O 0 1 N N N 7.273  -13.926 -4.818  -3.830 -2.567 -1.379 OAQ  AD7 14 
AD7 CAN  CAN  C 0 1 N N S 8.754  -13.704 -6.630  -3.671 -1.201 0.611  CAN  AD7 15 
AD7 NAO  NAO  N 0 1 N N N 9.385  -14.950 -6.168  -4.866 -0.461 0.183  NAO  AD7 16 
AD7 CAL  CAL  C 0 1 N N R 9.436  -12.492 -5.965  -2.417 -0.496 0.085  CAL  AD7 17 
AD7 OAM  OAM  O 0 1 N N N 10.783 -12.320 -6.444  -2.323 0.807  0.663  OAM  AD7 18 
AD7 CAA  CAA  C 0 1 N N S 11.759 -12.629 -5.415  -2.858 1.847  -0.157 CAA  AD7 19 
AD7 CAB  CAB  C 0 1 N N N 13.154 -12.409 -6.052  -3.001 3.128  0.670  CAB  AD7 20 
AD7 OAI  OAI  O 0 1 N N N 11.561 -11.881 -4.154  -1.978 2.088  -1.257 OAI  AD7 21 
AD7 CAE  CAE  C 0 1 N N S 11.861 -10.449 -4.201  -0.654 2.465  -0.873 CAE  AD7 22 
AD7 CAF  CAF  C 0 1 N N N 11.643 -9.825  -2.819  0.202  2.668  -2.125 CAF  AD7 23 
AD7 CAD  CAD  C 0 1 N N S 13.282 -10.240 -4.744  -0.709 3.770  -0.074 CAD  AD7 24 
AD7 OAH  OAH  O 0 1 N N N 14.252 -10.790 -3.837  -1.233 4.813  -0.899 OAH  AD7 25 
AD7 CAC  CAC  C 0 1 N N S 13.424 -10.898 -6.129  -1.615 3.576  1.145  CAC  AD7 26 
AD7 OAG  OAG  O 0 1 N N N 14.731 -10.656 -6.655  -1.730 4.811  1.856  OAG  AD7 27 
AD7 HBA  HBA  H 0 1 N N N 12.571 -5.831  -9.866  7.268  1.021  0.178  HBA  AD7 28 
AD7 C19  C19  C 0 1 N N N 14.439 -6.928  -10.001 8.674  -0.596 0.396  C19  AD7 29 
AD7 HBAA HBAA H 0 0 N N N 13.315 -6.230  -8.280  7.378  -0.054 -1.237 HBAA AD7 30 
AD7 HAZ  HAZ  H 0 1 N N N 12.126 -8.278  -10.223 6.287  -1.867 0.054  HAZ  AD7 31 
AD7 HAZA HAZA H 0 0 N N N 12.762 -8.589  -8.556  6.176  -0.793 1.469  HAZA AD7 32 
AD7 HAY  HAY  H 0 1 N N N 10.819 -6.489  -8.378  4.780  0.785  0.162  HAY  AD7 33 
AD7 HAYA HAYA H 0 0 N N N 10.109 -7.834  -9.363  4.891  -0.289 -1.253 HAYA AD7 34 
AD7 HAX  HAX  H 0 1 N N N 10.392 -9.411  -7.623  3.800  -2.102 0.038  HAX  AD7 35 
AD7 HAXA HAXA H 0 0 N N N 11.532 -8.326  -6.722  3.689  -1.028 1.453  HAXA AD7 36 
AD7 HAW  HAW  H 0 1 N N N 9.864  -7.227  -5.691  2.293  0.550  0.146  HAW  AD7 37 
AD7 HAWA HAWA H 0 0 N N N 8.855  -7.178  -7.215  2.404  -0.524 -1.269 HAWA AD7 38 
AD7 HAV  HAV  H 0 1 N N N 8.017  -8.467  -5.088  1.267  -2.317 -0.047 HAV  AD7 39 
AD7 HAVA HAVA H 0 0 N N N 7.841  -9.167  -6.785  1.250  -1.334 1.437  HAVA AD7 40 
AD7 HAJ  HAJ  H 0 1 N N N 8.754  -11.055 -7.379  -1.101 -1.367 1.553  HAJ  AD7 41 
AD7 HAR  HAR  H 0 1 N N N 6.690  -12.326 -7.716  -2.370 -3.439 1.514  HAR  AD7 42 
AD7 HAT  HAT  H 0 1 N N N 4.632  -13.289 -6.681  -3.355 -5.284 0.122  HAT  AD7 43 
AD7 HATA HATA H 0 0 N N N 5.063  -12.508 -5.124  -2.423 -4.685 -1.270 HATA AD7 44 
AD7 HOAU HOAU H 0 0 N N N 4.398  -10.641 -5.916  -1.249 -6.392 -0.081 HOAU AD7 45 
AD7 HAP  HAP  H 0 1 N N N 6.752  -14.567 -6.749  -4.579 -3.151 0.457  HAP  AD7 46 
AD7 HOAQ HOAQ H 0 0 N N N 7.269  -14.853 -4.611  -3.861 -3.435 -1.805 HOAQ AD7 47 
AD7 HAN  HAN  H 0 1 N N N 8.857  -13.602 -7.720  -3.638 -1.242 1.699  HAN  AD7 48 
AD7 HNAO HNAO H 0 0 N N N 9.528  -15.560 -6.947  -5.708 -0.951 0.447  HNAO AD7 49 
AD7 HNAA HNAA H 0 0 N N N 10.266 -14.740 -5.743  -4.862 0.477  0.555  HNAA AD7 50 
AD7 HAL  HAL  H 0 1 N N N 9.454  -12.676 -4.881  -2.475 -0.410 -1.000 HAL  AD7 51 
AD7 HAA  HAA  H 0 1 N N N 11.645 -13.674 -5.090  -3.836 1.546  -0.533 HAA  AD7 52 
AD7 HAB  HAB  H 0 1 N N N 13.925 -12.894 -5.436  -3.447 3.910  0.056  HAB  AD7 53 
AD7 HABA HABA H 0 0 N N N 13.180 -12.847 -7.061  -3.637 2.934  1.534  HABA AD7 54 
AD7 HAE  HAE  H 0 1 N N N 11.175 -9.933  -4.890  -0.217 1.680  -0.257 HAE  AD7 55 
AD7 HAF  HAF  H 0 1 N N N 11.591 -10.620 -2.061  -0.214 3.479  -2.722 HAF  AD7 56 
AD7 HAFA HAFA H 0 0 N N N 12.480 -9.150  -2.585  1.221  2.919  -1.831 HAFA AD7 57 
AD7 HAFB HAFB H 0 0 N N N 10.702 -9.256  -2.818  0.208  1.750  -2.713 HAFB AD7 58 
AD7 HAD  HAD  H 0 1 N N N 13.463 -9.159  -4.841  0.295  4.037  0.256  HAD  AD7 59 
AD7 HOAH HOAH H 0 0 N N N 15.078 -10.911 -4.291  -0.710 4.987  -1.693 HOAH AD7 60 
AD7 HAC  HAC  H 0 1 N N N 12.677 -10.451 -6.801  -1.190 2.816  1.799  HAC  AD7 61 
AD7 HOAG HOAG H 0 0 N N N 14.687 -10.602 -7.602  -2.297 4.763  2.638  HOAG AD7 62 
AD7 H35  H35  H 0 1 N N N 15.217 -7.119  -9.247  8.663  -0.558 1.485  H35  AD7 63 
AD7 H36  H36  H 0 1 N N N 14.310 -7.821  -10.630 8.774  -1.632 0.070  H36  AD7 64 
AD7 C20  C20  C 0 1 N N N 14.859 -5.737  -10.881 9.855  0.221  -0.132 C20  AD7 65 
AD7 H37  H37  H 0 1 N N N 14.959 -4.837  -10.257 10.786 -0.194 0.255  H37  AD7 66 
AD7 H38  H38  H 0 1 N N N 15.823 -5.959  -11.362 9.866  0.182  -1.221 H38  AD7 67 
AD7 H39  H39  H 0 1 N N N 14.095 -5.564  -11.653 9.755  1.256  0.194  H39  AD7 68 
# 
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 
AD7 CBA CAZ  SING N N 1  
AD7 CBA HBA  SING N N 2  
AD7 CBA C19  SING N N 3  
AD7 CBA HBAA SING N N 4  
AD7 CAZ CAY  SING N N 5  
AD7 CAZ HAZ  SING N N 6  
AD7 CAZ HAZA SING N N 7  
AD7 CAY CAX  SING N N 8  
AD7 CAY HAY  SING N N 9  
AD7 CAY HAYA SING N N 10 
AD7 CAX CAW  SING N N 11 
AD7 CAX HAX  SING N N 12 
AD7 CAX HAXA SING N N 13 
AD7 CAW CAV  SING N N 14 
AD7 CAW HAW  SING N N 15 
AD7 CAW HAWA SING N N 16 
AD7 CAV OAK  SING N N 17 
AD7 CAV HAV  SING N N 18 
AD7 CAV HAVA SING N N 19 
AD7 OAK CAJ  SING N N 20 
AD7 CAJ OAS  SING N N 21 
AD7 CAJ CAL  SING N N 22 
AD7 CAJ HAJ  SING N N 23 
AD7 OAS CAR  SING N N 24 
AD7 CAR CAT  SING N N 25 
AD7 CAR CAP  SING N N 26 
AD7 CAR HAR  SING N N 27 
AD7 CAT OAU  SING N N 28 
AD7 CAT HAT  SING N N 29 
AD7 CAT HATA SING N N 30 
AD7 OAU HOAU SING N N 31 
AD7 CAP OAQ  SING N N 32 
AD7 CAP CAN  SING N N 33 
AD7 CAP HAP  SING N N 34 
AD7 OAQ HOAQ SING N N 35 
AD7 CAN NAO  SING N N 36 
AD7 CAN CAL  SING N N 37 
AD7 CAN HAN  SING N N 38 
AD7 NAO HNAO SING N N 39 
AD7 NAO HNAA SING N N 40 
AD7 CAL OAM  SING N N 41 
AD7 CAL HAL  SING N N 42 
AD7 OAM CAA  SING N N 43 
AD7 CAA CAB  SING N N 44 
AD7 CAA OAI  SING N N 45 
AD7 CAA HAA  SING N N 46 
AD7 CAB CAC  SING N N 47 
AD7 CAB HAB  SING N N 48 
AD7 CAB HABA SING N N 49 
AD7 OAI CAE  SING N N 50 
AD7 CAE CAF  SING N N 51 
AD7 CAE CAD  SING N N 52 
AD7 CAE HAE  SING N N 53 
AD7 CAF HAF  SING N N 54 
AD7 CAF HAFA SING N N 55 
AD7 CAF HAFB SING N N 56 
AD7 CAD OAH  SING N N 57 
AD7 CAD CAC  SING N N 58 
AD7 CAD HAD  SING N N 59 
AD7 OAH HOAH SING N N 60 
AD7 CAC OAG  SING N N 61 
AD7 CAC HAC  SING N N 62 
AD7 OAG HOAG SING N N 63 
AD7 C19 H35  SING N N 64 
AD7 C19 H36  SING N N 65 
AD7 C19 C20  SING N N 66 
AD7 C20 H37  SING N N 67 
AD7 C20 H38  SING N N 68 
AD7 C20 H39  SING N N 69 
# 
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 
AD7 SMILES           ACDLabs              10.04 O(CCCCCCCC)C2OC(C(O)C(N)C2OC1OC(C)C(O)C(O)C1)CO                                                                                                                                 
AD7 InChI            InChI                1.02b InChI=1/C20H39NO8/c1-3-4-5-6-7-8-9-26-20-19(16(21)18(25)14(11-22)28-20)29-15-10-13(23)17(24)12(2)27-15/h12-20,22-25H,3-11,21H2,1-2H3/t12-,13-,14+,15-,16-,17+,18-,19+,20+/m0/s1 
AD7 InChIKey         InChI                1.02b GHTLMVRROQXELT-HTYYFBMYBP                                                                                                                                                       
AD7 SMILES_CANONICAL CACTVS               3.341 CCCCCCCCO[C@@H]1O[C@H](CO)[C@H](O)[C@H](N)[C@H]1O[C@H]2C[C@H](O)[C@H](O)[C@H](C)O2                                                                                              
AD7 SMILES           CACTVS               3.341 CCCCCCCCO[CH]1O[CH](CO)[CH](O)[CH](N)[CH]1O[CH]2C[CH](O)[CH](O)[CH](C)O2                                                                                                        
AD7 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCCCCCCCO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)N)O[C@H]2C[C@@H]([C@@H]([C@@H](O2)C)O)O                                                                                         
AD7 SMILES           "OpenEye OEToolkits" 1.5.0 CCCCCCCCOC1C(C(C(C(O1)CO)O)N)OC2CC(C(C(O2)C)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 
AD7 "SYSTEMATIC NAME" ACDLabs              10.04 "octyl 3-amino-3-deoxy-2-O-(2,6-dideoxy-alpha-L-lyxo-hexopyranosyl)-beta-D-galactopyranoside"                        
AD7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2S,3S,4S,6S)-6-[(2R,3R,4S,5R,6R)-4-amino-5-hydroxy-6-(hydroxymethyl)-2-octoxy-oxan-3-yl]oxy-2-methyl-oxane-3,4-diol 
# 
