data_QGA
# 
_chem_comp.id                                    QGA 
_chem_comp.name                                  1-[(3-CYCLOHEXYLPROPANOYL)(2-HYDROXYETHYL)AMINO]-1-DEOXY-D-ALLITOL 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H33 N O7" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-02-14 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        363.446 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     QGA 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        "OpenEye/OEToolkits V1.4.2" 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        ? 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
QGA C9   C9   C 0 1 N N N 67.920 -4.349 42.437 0.933  -1.774 0.084  C9   QGA 1  
QGA C12  C12  C 0 1 N N N 67.612 -5.028 43.810 -0.347 -2.474 -0.361 C12  QGA 2  
QGA C15  C15  C 0 1 N N N 68.009 -4.082 44.983 -0.386 -2.663 -1.875 C15  QGA 3  
QGA C18  C18  C 0 1 N N N 67.283 -2.704 44.850 0.856  -3.391 -2.384 C18  QGA 4  
QGA C21  C21  C 0 1 N N N 67.590 -2.034 43.470 2.146  -2.685 -1.945 C21  QGA 5  
QGA C24  C24  C 0 1 N N N 66.827 -0.669 43.407 3.373  -3.460 -2.420 C24  QGA 6  
QGA C27  C27  C 0 1 N N N 67.009 0.187  42.100 4.667  -2.711 -2.102 C27  QGA 7  
QGA C30  C30  C 0 1 N N N 65.772 1.053  41.732 5.906  -3.447 -2.594 C30  QGA 8  
QGA N33  N33  N 0 1 N N N 65.754 1.823  40.491 7.144  -2.832 -2.345 N33  QGA 9  
QGA O34  O34  O 0 1 N N N 64.798 1.076  42.501 5.800  -4.529 -3.178 O34  QGA 10 
QGA C35  C35  C 0 1 N N N 66.967 1.744  39.610 7.310  -1.548 -1.655 C35  QGA 11 
QGA C36  C36  C 0 1 N N N 64.564 2.657  40.090 8.368  -3.473 -2.773 C36  QGA 12 
QGA C37  C37  C 0 1 N N S 64.622 4.178  40.394 8.723  -3.020 -4.194 C37  QGA 13 
QGA C40  C40  C 0 1 N N S 63.324 4.883  39.885 10.028 -3.674 -4.700 C40  QGA 14 
QGA C41  C41  C 0 1 N N R 63.368 6.442  40.170 11.258 -3.362 -3.815 C41  QGA 15 
QGA C42  C42  C 0 1 N N R 62.069 7.158  39.650 12.559 -4.010 -4.337 C42  QGA 16 
QGA C43  C43  C 0 1 N N N 62.138 8.676  39.930 12.930 -3.575 -5.755 C43  QGA 17 
QGA O44  O44  O 0 1 N N N 60.940 9.312  39.445 14.112 -4.237 -6.177 O44  QGA 18 
QGA O47  O47  O 0 1 N N N 64.770 4.362  41.803 7.651  -3.376 -5.064 O47  QGA 19 
QGA O49  O49  O 0 1 N N N 63.208 4.657  38.460 9.845  -5.087 -4.764 O49  QGA 20 
QGA O51  O51  O 0 1 N N N 63.488 6.686  41.585 11.460 -1.952 -3.736 O51  QGA 21 
QGA O53  O53  O 0 1 N N N 61.879 6.962  38.237 13.635 -3.671 -3.464 O53  QGA 22 
QGA C60  C60  C 0 1 N N N 66.954 2.557  38.273 7.455  -1.787 -0.164 C60  QGA 23 
QGA O63  O63  O 0 1 N N N 68.193 3.257  38.097 8.575  -2.632 0.072  O63  QGA 24 
QGA C1   C1   C 0 1 N N N 67.148 -2.995 42.322 2.177  -2.501 -0.422 C1   QGA 25 
QGA H9C1 1H9C H 0 0 N N N 67.704 -5.027 41.578 0.935  -0.743 -0.290 H9C1 QGA 26 
QGA H9C2 2H9C H 0 0 N N N 69.015 -4.220 42.272 0.960  -1.716 1.178  H9C2 QGA 27 
QGA H121 1H12 H 0 0 N N N 68.099 -6.027 43.898 -0.419 -3.453 0.130  H121 QGA 28 
QGA H122 2H12 H 0 0 N N N 66.549 -5.356 43.882 -1.218 -1.891 -0.040 H122 QGA 29 
QGA H1C1 1H1C H 0 0 N N N 66.043 -3.143 42.302 3.071  -1.934 -0.134 H1C1 QGA 30 
QGA H1C2 2H1C H 0 0 N N N 67.267 -2.529 41.316 2.250  -3.480 0.069  H1C2 QGA 31 
QGA H151 1H15 H 0 0 N N N 69.115 -3.961 45.061 -1.283 -3.228 -2.153 H151 QGA 32 
QGA H152 2H15 H 0 0 N N N 67.822 -4.554 45.976 -0.460 -1.683 -2.363 H152 QGA 33 
QGA H181 1H18 H 0 0 N N N 67.532 -2.026 45.699 0.851  -4.422 -2.008 H181 QGA 34 
QGA H182 2H18 H 0 0 N N N 66.186 -2.800 45.024 0.818  -3.452 -3.478 H182 QGA 35 
QGA H21  H21  H 0 1 N N N 68.681 -1.840 43.350 2.178  -1.694 -2.416 H21  QGA 36 
QGA H241 1H24 H 0 0 N N N 67.093 -0.052 44.297 3.385  -4.446 -1.942 H241 QGA 37 
QGA H242 2H24 H 0 0 N N N 65.741 -0.840 43.592 3.296  -3.631 -3.501 H242 QGA 38 
QGA H271 1H27 H 0 0 N N N 67.299 -0.465 41.243 4.749  -2.581 -1.017 H271 QGA 39 
QGA H272 2H27 H 0 0 N N N 67.923 0.822  42.172 4.638  -1.724 -2.579 H272 QGA 40 
QGA H351 1H35 H 0 0 N N N 67.188 0.674  39.386 6.436  -0.926 -1.874 H351 QGA 41 
QGA H352 2H35 H 0 0 N N N 67.869 2.027  40.202 8.205  -1.061 -2.052 H352 QGA 42 
QGA H361 1H36 H 0 0 N N N 63.641 2.225  40.543 9.157  -3.211 -2.062 H361 QGA 43 
QGA H362 2H36 H 0 0 N N N 64.355 2.505  39.005 8.223  -4.558 -2.740 H362 QGA 44 
QGA H601 1H60 H 0 0 N N N 66.078 3.244  38.215 6.564  -2.291 0.224  H601 QGA 45 
QGA H602 2H60 H 0 0 N N N 66.716 1.910  37.397 7.601  -0.849 0.382  H602 QGA 46 
QGA H37  H37  H 0 1 N N N 65.492 4.633  39.865 8.832  -1.928 -4.215 H37  QGA 47 
QGA H40  H40  H 0 1 N N N 62.446 4.459  40.425 10.222 -3.309 -5.716 H40  QGA 48 
QGA H47  H47  H 0 1 N N N 64.806 5.293  41.989 7.303  -4.222 -4.741 H47  QGA 49 
QGA H41  H41  H 0 1 N N N 64.252 6.853  39.629 11.076 -3.731 -2.799 H41  QGA 50 
QGA H49  H49  H 0 1 N N N 62.419 5.086  38.150 10.511 -5.477 -4.178 H49  QGA 51 
QGA H42  H42  H 0 1 N N N 61.210 6.704  40.196 12.442 -5.100 -4.320 H42  QGA 52 
QGA H51  H51  H 0 1 N N N 63.514 7.620  41.756 11.281 -1.598 -4.621 H51  QGA 53 
QGA H431 1H43 H 0 0 N N N 63.060 9.140  39.509 13.080 -2.492 -5.816 H431 QGA 54 
QGA H432 2H43 H 0 0 N N N 62.325 8.897  41.007 12.121 -3.826 -6.450 H432 QGA 55 
QGA H53  H53  H 0 1 N N N 61.094 7.395  37.923 13.302 -3.786 -2.560 H53  QGA 56 
QGA H44  H44  H 0 1 N N N 60.982 10.245 39.617 13.990 -5.182 -5.989 H44  QGA 57 
QGA H63  H63  H 0 1 N N N 68.185 3.751  37.285 8.449  -3.024 0.951  H63  QGA 58 
# 
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 
QGA C9  C12  SING N N 1  
QGA C12 C15  SING N N 2  
QGA C15 C18  SING N N 3  
QGA C18 C21  SING N N 4  
QGA C21 C24  SING N N 5  
QGA C24 C27  SING N N 6  
QGA C27 C30  SING N N 7  
QGA C30 N33  SING N N 8  
QGA C30 O34  DOUB N N 9  
QGA N33 C35  SING N N 10 
QGA N33 C36  SING N N 11 
QGA C36 C37  SING N N 12 
QGA C37 C40  SING N N 13 
QGA C40 C41  SING N N 14 
QGA C41 C42  SING N N 15 
QGA C42 C43  SING N N 16 
QGA C43 O44  SING N N 17 
QGA C37 O47  SING N N 18 
QGA C40 O49  SING N N 19 
QGA C41 O51  SING N N 20 
QGA C42 O53  SING N N 21 
QGA C35 C60  SING N N 22 
QGA C60 O63  SING N N 23 
QGA C9  C1   SING N N 24 
QGA C21 C1   SING N N 25 
QGA C9  H9C1 SING N N 26 
QGA C9  H9C2 SING N N 27 
QGA C12 H121 SING N N 28 
QGA C12 H122 SING N N 29 
QGA C1  H1C1 SING N N 30 
QGA C1  H1C2 SING N N 31 
QGA C15 H151 SING N N 32 
QGA C15 H152 SING N N 33 
QGA C18 H181 SING N N 34 
QGA C18 H182 SING N N 35 
QGA C21 H21  SING N N 36 
QGA C24 H241 SING N N 37 
QGA C24 H242 SING N N 38 
QGA C27 H271 SING N N 39 
QGA C27 H272 SING N N 40 
QGA C35 H351 SING N N 41 
QGA C35 H352 SING N N 42 
QGA C36 H361 SING N N 43 
QGA C36 H362 SING N N 44 
QGA C60 H601 SING N N 45 
QGA C60 H602 SING N N 46 
QGA C37 H37  SING N N 47 
QGA C40 H40  SING N N 48 
QGA O47 H47  SING N N 49 
QGA C41 H41  SING N N 50 
QGA O49 H49  SING N N 51 
QGA C42 H42  SING N N 52 
QGA O51 H51  SING N N 53 
QGA C43 H431 SING N N 54 
QGA C43 H432 SING N N 55 
QGA O53 H53  SING N N 56 
QGA O44 H44  SING N N 57 
QGA O63 H63  SING N N 58 
# 
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 
QGA SMILES           ACDLabs              10.04 O=C(N(CC(O)C(O)C(O)C(O)CO)CCO)CCC1CCCCC1                                                                                                        
QGA InChI            InChI                1.02b InChI=1/C17H33NO7/c19-9-8-18(10-13(21)16(24)17(25)14(22)11-20)15(23)7-6-12-4-2-1-3-5-12/h12-14,16-17,19-22,24-25H,1-11H2/t13-,14+,16-,17+/m0/s1 
QGA InChIKey         InChI                1.02b AHJZPLOICPCLQM-HDEZJCGLBQ                                                                                                                       
QGA SMILES_CANONICAL CACTVS               3.341 OCCN(C[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO)C(=O)CCC1CCCCC1                                                                                        
QGA SMILES           CACTVS               3.341 OCCN(C[CH](O)[CH](O)[CH](O)[CH](O)CO)C(=O)CCC1CCCCC1                                                                                            
QGA SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C1CCC(CC1)CCC(=O)N(CCO)C[C@@H]([C@@H]([C@@H]([C@@H](CO)O)O)O)O                                                                                  
QGA SMILES           "OpenEye OEToolkits" 1.5.0 C1CCC(CC1)CCC(=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 
QGA "SYSTEMATIC NAME" ACDLabs              10.04 1-[(3-cyclohexylpropanoyl)(2-hydroxyethyl)amino]-1-deoxy-D-allitol                       
QGA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 3-cyclohexyl-N-(2-hydroxyethyl)-N-[(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]propanamide 
# 
