data_HG9
# 
_chem_comp.id                                    HG9 
_chem_comp.name                                  1-DEOXY-1-[(2-HYDROXYETHYL)(NONANOYL)AMINO]HEXITOL 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H35 N O7" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "HG9A-9, NONANOYL-N-HYDROXYETHYLGLUCAMIDE" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2004-03-23 
_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                        365.462 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     HG9 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   Y 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1SO2 
_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 
HG9 C9   C9   C 0 1 N N N 90.010 29.725 56.178 -7.046 -1.153 22.840 C9   HG9 1  
HG9 C12  C12  C 0 1 N N N 89.307 28.482 56.709 -6.641 -0.789 21.412 C12  HG9 2  
HG9 C15  C15  C 0 1 N N N 89.271 28.471 58.230 -5.207 -1.230 21.112 C15  HG9 3  
HG9 C18  C18  C 0 1 N N N 88.239 27.496 58.817 -4.816 -0.899 19.669 C18  HG9 4  
HG9 C21  C21  C 0 1 N N N 88.833 26.131 59.181 -3.413 -1.384 19.292 C21  HG9 5  
HG9 C24  C24  C 0 1 N N N 87.765 25.210 59.788 -3.052 -1.117 17.827 C24  HG9 6  
HG9 C27  C27  C 0 1 N N N 88.323 23.835 60.182 -1.643 -1.601 17.479 C27  HG9 7  
HG9 C30  C30  C 0 1 N N N 87.218 22.863 60.831 -1.299 -1.397 16.013 C30  HG9 8  
HG9 N33  N33  N 0 1 N N N 87.619 21.575 61.221 -0.038 -1.799 15.571 N33  HG9 9  
HG9 O34  O34  O 0 1 N N N 86.048 23.263 60.973 -2.153 -0.897 15.273 O34  HG9 10 
HG9 C35  C35  C 0 1 N N N 86.544 20.696 61.835 0.957  -2.389 16.465 C35  HG9 11 
HG9 C36  C36  C 0 1 N N N 89.013 21.050 61.074 0.388  -1.664 14.183 C36  HG9 12 
HG9 C37  C37  C 0 1 N N R 90.207 20.982 62.068 0.020  -2.930 13.400 C37  HG9 13 
HG9 C40  C40  C 0 1 N N R 91.142 19.749 61.911 0.446  -2.839 11.919 C40  HG9 14 
HG9 C41  C41  C 0 1 N N S 92.496 19.850 62.667 1.965  -2.622 11.723 C41  HG9 15 
HG9 C42  C42  C 0 1 N N S 93.344 18.563 62.417 2.381  -2.547 10.238 C42  HG9 16 
HG9 C43  C43  C 0 1 N N N 94.710 18.507 63.093 2.020  -3.801 9.441  C43  HG9 17 
HG9 O44  O44  O 0 1 N N N 95.287 17.261 62.719 2.462  -3.675 8.100  O44  HG9 18 
HG9 O47  O47  O 0 1 N N N 89.665 21.001 63.366 -1.393 -3.112 13.472 O47  HG9 19 
HG9 O49  O49  O 0 1 N N N 91.420 19.591 60.521 -0.259 -1.766 11.298 O49  HG9 20 
HG9 O51  O51  O 0 1 N N N 92.219 19.989 64.068 2.692  -3.683 12.340 O51  HG9 21 
HG9 O53  O53  O 0 1 N N N 93.659 18.379 61.051 3.791  -2.346 10.152 O53  HG9 22 
HG9 C60  C60  C 0 1 N N N 86.994 19.432 62.582 1.819  -1.291 17.061 C60  HG9 23 
HG9 O63  O63  O 0 1 N N N 85.871 18.789 63.081 2.762  -1.866 17.956 O63  HG9 24 
HG9 C1   C1   C 0 1 N N N ?      ?      ?      -8.459 -0.687 23.154 C1   HG9 25 
HG9 H91  1H9  H 0 1 N N N 90.303 30.683 56.666 -6.987 -2.239 22.979 H91  HG9 26 
HG9 H92  2H9  H 0 1 N N N 91.062 29.909 55.859 -6.350 -0.696 23.553 H92  HG9 27 
HG9 H121 1H12 H 0 0 N N N 88.285 28.373 56.275 -7.329 -1.265 20.703 H121 HG9 28 
HG9 H122 2H12 H 0 0 N N N 89.765 27.549 56.304 -6.729 0.295  21.270 H122 HG9 29 
HG9 H151 1H15 H 0 0 N N N 90.285 28.267 58.645 -4.526 -0.731 21.810 H151 HG9 30 
HG9 H152 2H15 H 0 0 N N N 89.109 29.500 58.626 -5.112 -2.309 21.280 H152 HG9 31 
HG9 H181 1H18 H 0 0 N N N 87.720 27.948 59.694 -4.888 0.183  19.505 H181 HG9 32 
HG9 H182 2H18 H 0 0 N N N 87.369 27.378 58.129 -5.534 -1.370 18.987 H182 HG9 33 
HG9 H211 1H21 H 0 0 N N N 89.337 25.655 58.307 -3.363 -2.463 19.483 H211 HG9 34 
HG9 H212 2H21 H 0 0 N N N 89.717 26.233 59.852 -2.677 -0.911 19.953 H212 HG9 35 
HG9 H241 1H24 H 0 0 N N N 87.259 25.699 60.653 -3.149 -0.049 17.613 H241 HG9 36 
HG9 H242 2H24 H 0 0 N N N 86.890 25.105 59.103 -3.767 -1.642 17.181 H242 HG9 37 
HG9 H271 1H27 H 0 0 N N N 88.820 23.345 59.312 -1.513 -2.654 17.747 H271 HG9 38 
HG9 H272 2H27 H 0 0 N N N 89.202 23.943 60.859 -0.903 -1.056 18.079 H272 HG9 39 
HG9 H351 1H35 H 0 0 N N N 85.906 21.313 62.509 1.559  -3.097 15.887 H351 HG9 40 
HG9 H352 2H35 H 0 0 N N N 85.806 20.414 61.047 0.428  -2.929 17.255 H352 HG9 41 
HG9 H361 1H36 H 0 0 N N N 88.879 19.998 60.727 -0.098 -0.779 13.762 H361 HG9 42 
HG9 H362 2H36 H 0 0 N N N 89.420 21.587 60.185 1.471  -1.502 14.165 H362 HG9 43 
HG9 H37  H37  H 0 1 N N N 90.863 21.856 61.850 0.499  -3.801 13.864 H37  HG9 44 
HG9 H40  H40  H 0 1 N N N 90.602 18.882 62.360 0.154  -3.772 11.420 H40  HG9 45 
HG9 H41  H41  H 0 1 N N N 93.074 20.729 62.300 2.264  -1.685 12.209 H41  HG9 46 
HG9 H42  H42  H 0 1 N N N 92.665 17.788 62.844 1.889  -1.681 9.779  H42  HG9 47 
HG9 H431 1H43 H 0 0 N N N 95.357 19.383 62.858 0.939  -3.983 9.451  H431 HG9 48 
HG9 H432 2H43 H 0 0 N N N 94.665 18.661 64.196 2.497  -4.681 9.887  H432 HG9 49 
HG9 H44  H44  H 0 1 N N N 96.137 17.226 63.140 3.418  -3.503 8.132  H44  HG9 50 
HG9 H47  H47  H 0 1 N N N 90.394 20.959 63.973 -1.793 -2.266 13.219 H47  HG9 51 
HG9 H49  H49  H 0 1 N N N 91.991 18.837 60.425 -1.164 -1.794 11.644 H49  HG9 52 
HG9 H51  H51  H 0 1 N N N 93.046 20.050 64.530 3.615  -3.583 12.061 H51  HG9 53 
HG9 H53  H53  H 0 1 N N N 94.174 17.596 60.898 3.922  -1.419 9.900  H53  HG9 54 
HG9 H601 1H60 H 0 0 N N N 87.623 18.763 61.949 1.197  -0.592 17.628 H601 HG9 55 
HG9 H602 2H60 H 0 0 N N N 87.748 19.649 63.373 2.360  -0.739 16.286 H602 HG9 56 
HG9 H63  H63  H 0 1 N N N 86.149 18.007 63.543 3.470  -2.244 17.411 H63  HG9 57 
HG9 H11  1H1  H 0 1 N N N 0.514  0.909  -0.388 -8.728 -0.958 24.180 H11  HG9 58 
HG9 H12  2H1  H 0 1 N N N -0.293 -0.958 -0.488 -8.544 0.400  23.056 H12  HG9 59 
HG9 H13  3H1  H 0 1 N N N -1.052 -0.184 0.318  -9.185 -1.152 22.478 H13  HG9 60 
# 
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 
HG9 C9  C12  SING N N 1  
HG9 C9  C1   SING N N 2  
HG9 C9  H91  SING N N 3  
HG9 C9  H92  SING N N 4  
HG9 C12 C15  SING N N 5  
HG9 C12 H121 SING N N 6  
HG9 C12 H122 SING N N 7  
HG9 C15 C18  SING N N 8  
HG9 C15 H151 SING N N 9  
HG9 C15 H152 SING N N 10 
HG9 C18 C21  SING N N 11 
HG9 C18 H181 SING N N 12 
HG9 C18 H182 SING N N 13 
HG9 C21 C24  SING N N 14 
HG9 C21 H211 SING N N 15 
HG9 C21 H212 SING N N 16 
HG9 C24 C27  SING N N 17 
HG9 C24 H241 SING N N 18 
HG9 C24 H242 SING N N 19 
HG9 C27 C30  SING N N 20 
HG9 C27 H271 SING N N 21 
HG9 C27 H272 SING N N 22 
HG9 C30 N33  SING N N 23 
HG9 C30 O34  DOUB N N 24 
HG9 N33 C35  SING N N 25 
HG9 N33 C36  SING N N 26 
HG9 C35 C60  SING N N 27 
HG9 C35 H351 SING N N 28 
HG9 C35 H352 SING N N 29 
HG9 C36 C37  SING N N 30 
HG9 C36 H361 SING N N 31 
HG9 C36 H362 SING N N 32 
HG9 C37 C40  SING N N 33 
HG9 C37 O47  SING N N 34 
HG9 C37 H37  SING N N 35 
HG9 C40 C41  SING N N 36 
HG9 C40 O49  SING N N 37 
HG9 C40 H40  SING N N 38 
HG9 C41 C42  SING N N 39 
HG9 C41 O51  SING N N 40 
HG9 C41 H41  SING N N 41 
HG9 C42 C43  SING N N 42 
HG9 C42 O53  SING N N 43 
HG9 C42 H42  SING N N 44 
HG9 C43 O44  SING N N 45 
HG9 C43 H431 SING N N 46 
HG9 C43 H432 SING N N 47 
HG9 O44 H44  SING N N 48 
HG9 O47 H47  SING N N 49 
HG9 O49 H49  SING N N 50 
HG9 O51 H51  SING N N 51 
HG9 O53 H53  SING N N 52 
HG9 C60 O63  SING N N 53 
HG9 C60 H601 SING N N 54 
HG9 C60 H602 SING N N 55 
HG9 O63 H63  SING N N 56 
HG9 C1  H11  SING N N 57 
HG9 C1  H12  SING N N 58 
HG9 C1  H13  SING N N 59 
# 
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 
HG9 SMILES           ACDLabs              10.04 O=C(N(CCO)CC(O)C(O)C(O)C(O)CO)CCCCCCCC                                                                                                           
HG9 InChI            InChI                1.02b InChI=1/C17H35NO7/c1-2-3-4-5-6-7-8-15(23)18(9-10-19)11-13(21)16(24)17(25)14(22)12-20/h13-14,16-17,19-22,24-25H,2-12H2,1H3/t13-,14+,16-,17+/m1/s1 
HG9 InChIKey         InChI                1.02b REPLXGVUTGZQCG-WTTBNOFXBH                                                                                                                        
HG9 SMILES_CANONICAL CACTVS               3.341 CCCCCCCCC(=O)N(CCO)C[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)CO                                                                                       
HG9 SMILES           CACTVS               3.341 CCCCCCCCC(=O)N(CCO)C[CH](O)[CH](O)[CH](O)[CH](O)CO                                                                                               
HG9 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCCCCCCCC(=O)N(CCO)C[C@H]([C@H]([C@H]([C@H](CO)O)O)O)O                                                                                           
HG9 SMILES           "OpenEye OEToolkits" 1.5.0 CCCCCCCCC(=O)N(CCO)CC(C(C(C(CO)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 
HG9 "SYSTEMATIC NAME" ACDLabs              10.04 6-deoxy-6-[(2-hydroxyethyl)(nonanoyl)amino]-D-allitol                      
HG9 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 N-(2-hydroxyethyl)-N-[(2R,3R,4S,5S)-2,3,4,5,6-pentahydroxyhexyl]nonanamide 
# 
