data_GYU
# 
_chem_comp.id                                    GYU 
_chem_comp.name                                  GLYCOSYLURETHAN 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H22 N2 O7" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-03-21 
_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                        306.312 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     GYU 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        "OpenEye OEToolkits" 
_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                  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 
GYU C1   C1   C 0 1 N N N -6.195  42.927 5.040 1.383  1.915  3.274  C1   GYU 1  
GYU O1A  O1A  O 0 1 N N N -6.582  44.075 5.294 2.317  1.617  4.011  O1A  GYU 2  
GYU O1B  O1B  O 0 1 N N N -7.107  41.881 5.000 1.289  1.548  1.958  O1B  GYU 3  
GYU C12  C12  C 0 1 N N N -3.862  43.579 4.786 0.073  3.202  4.956  C12  GYU 4  
GYU C13  C13  C 0 1 N N N -3.139  43.611 6.120 0.664  4.598  5.110  C13  GYU 5  
GYU C14  C14  C 0 1 N N N -2.448  42.292 6.459 0.044  5.608  4.156  C14  GYU 6  
GYU C5   C5   C 0 1 N N N -8.441  40.526 6.363 2.137  0.436  -0.031 C5   GYU 7  
GYU N5   N5   N 0 1 N N N -7.194  40.018 6.862 1.961  1.638  -0.813 N5   GYU 8  
GYU C10  C10  C 0 1 N N N -7.033  39.704 8.181 3.014  2.331  -1.384 C10  GYU 9  
GYU O10  O10  O 0 1 N N N -7.955  39.824 8.981 4.201  2.037  -1.311 O10  GYU 10 
GYU C11  C11  C 0 1 N N N -5.659  39.178 8.598 2.600  3.542  -2.151 C11  GYU 11 
GYU C6   C6   C 0 1 N N N -8.812  39.671 5.137 0.949  -0.515 -0.197 C6   GYU 12 
GYU O6   O6   O 0 1 N N N -9.055  38.315 5.610 0.906  -0.961 -1.554 O6   GYU 13 
GYU C7   C7   C 0 1 N N N -10.028 40.220 4.471 1.107  -1.734 0.716  C7   GYU 14 
GYU O7   O7   O 0 1 N N N -10.251 39.435 3.278 -0.109 -2.477 0.674  O7   GYU 15 
GYU C15  C15  C 0 1 N N N -8.280  41.985 5.853 2.368  0.767  1.447  C15  GYU 16 
GYU O8   O8   O 0 1 N N N -9.436  42.442 5.255 2.557  -0.438 2.193  O8   GYU 17 
GYU NAC  NAC  N 0 1 N N N -4.960  42.563 4.811 0.280  2.660  3.632  NAC  GYU 18 
GYU C8   C8   C 0 1 N N N -9.832  41.701 4.066 1.425  -1.314 2.156  C8   GYU 19 
GYU C9   C9   C 0 1 N N N -11.154 42.279 3.648 1.759  -2.511 3.042  C9   GYU 20 
GYU O9   O9   O 0 1 N N N -10.981 43.653 3.195 2.050  -2.040 4.344  O9   GYU 21 
GYU HAC  HAC  H 0 1 N N N -4.748  41.599 4.651 -0.428 2.839  2.926  HAC  GYU 22 
GYU H15  H15  H 0 1 N N N -8.128  42.748 6.631 3.277  1.368  1.559  H15  GYU 23 
GYU H121 1H12 H 0 0 N N N -4.293  44.571 4.585 0.550  2.513  5.661  H121 GYU 24 
GYU H122 2H12 H 0 0 N N N -3.144  43.309 3.997 -1.003 3.202  5.154  H122 GYU 25 
GYU H131 1H13 H 0 0 N N N -2.374  44.401 6.079 0.499  4.940  6.139  H131 GYU 26 
GYU H132 2H13 H 0 0 N N N -3.892  43.798 6.899 1.748  4.568  4.948  H132 GYU 27 
GYU H141 1H14 H 0 0 N N N -2.282  41.717 5.536 -1.040 5.670  4.300  H141 GYU 28 
GYU H142 2H14 H 0 0 N N N -1.481  42.498 6.941 0.465  6.603  4.334  H142 GYU 29 
GYU H143 3H14 H 0 0 N N N -3.083  41.711 7.144 0.239  5.343  3.112  H143 GYU 30 
GYU H5   H5   H 0 1 N N N -9.195  40.495 7.164 3.032  -0.052 -0.435 H5   GYU 31 
GYU HA   HA   H 0 1 N N N -6.428  39.892 6.231 1.019  1.992  -0.952 HA   GYU 32 
GYU H6   H6   H 0 1 N N N -7.998  39.679 4.397 -0.003 -0.005 -0.003 H6   GYU 33 
GYU H111 1H11 H 0 0 N N N -5.028  39.052 7.706 3.057  4.465  -1.758 H111 GYU 34 
GYU H112 2H11 H 0 0 N N N -5.185  39.895 9.284 2.905  3.494  -3.209 H112 GYU 35 
GYU H113 3H11 H 0 0 N N N -5.776  38.208 9.104 1.517  3.741  -2.170 H113 GYU 36 
GYU HB   HB   H 0 1 N N N -9.108  37.725 4.867 1.705  -1.490 -1.693 HB   GYU 37 
GYU H7   H7   H 0 1 N N N -10.881 40.171 5.164 1.900  -2.383 0.324  H7   GYU 38 
GYU HC   HC   H 0 1 N N N -10.300 40.011 2.524 -0.383 -2.504 -0.255 HC   GYU 39 
GYU H8   H8   H 0 1 N N N -9.089  41.765 3.257 0.560  -0.813 2.608  H8   GYU 40 
GYU H9C1 1H9C H 0 0 N N N -11.570 41.676 2.827 2.628  -3.035 2.645  H9C1 GYU 41 
GYU H9C2 2H9C H 0 0 N N N -11.840 42.268 4.508 0.907  -3.190 3.085  H9C2 GYU 42 
GYU H9   H9   H 0 1 N N N -10.943 44.232 3.947 2.976  -2.268 4.531  H9   GYU 43 
# 
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 
GYU C1  O1A  DOUB N N 1  
GYU C1  O1B  SING N N 2  
GYU C12 C13  SING N N 3  
GYU C13 C14  SING N N 4  
GYU C5  N5   SING N N 5  
GYU N5  C10  SING N N 6  
GYU C10 O10  DOUB N N 7  
GYU C10 C11  SING N N 8  
GYU C5  C6   SING N N 9  
GYU C6  O6   SING N N 10 
GYU C6  C7   SING N N 11 
GYU C7  O7   SING N N 12 
GYU O1B C15  SING N N 13 
GYU C5  C15  SING N N 14 
GYU C15 O8   SING N N 15 
GYU C1  NAC  SING N N 16 
GYU C12 NAC  SING N N 17 
GYU C7  C8   SING N N 18 
GYU O8  C8   SING N N 19 
GYU C8  C9   SING N N 20 
GYU C9  O9   SING N N 21 
GYU NAC HAC  SING N N 22 
GYU C15 H15  SING N N 23 
GYU C12 H121 SING N N 24 
GYU C12 H122 SING N N 25 
GYU C13 H131 SING N N 26 
GYU C13 H132 SING N N 27 
GYU C14 H141 SING N N 28 
GYU C14 H142 SING N N 29 
GYU C14 H143 SING N N 30 
GYU C5  H5   SING N N 31 
GYU N5  HA   SING N N 32 
GYU C6  H6   SING N N 33 
GYU C11 H111 SING N N 34 
GYU C11 H112 SING N N 35 
GYU C11 H113 SING N N 36 
GYU O6  HB   SING N N 37 
GYU C7  H7   SING N N 38 
GYU O7  HC   SING N N 39 
GYU C8  H8   SING N N 40 
GYU C9  H9C1 SING N N 41 
GYU C9  H9C2 SING N N 42 
GYU O9  H9   SING N N 43 
# 
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 
GYU SMILES           ACDLabs              10.04 O=C(OC1OC(C(O)C(O)C1NC(=O)C)CO)NCCC                                                                                                                           
GYU InChI            InChI                1.02b InChI=1/C12H22N2O7/c1-3-4-13-12(19)21-11-8(14-6(2)16)10(18)9(17)7(5-15)20-11/h7-11,15,17-18H,3-5H2,1-2H3,(H,13,19)(H,14,16)/t7-,8-,9-,10-,11-/m1/s1/f/h13-14H 
GYU InChIKey         InChI                1.02b WEAGJSCGQDTQRE-URJHOQRYDE                                                                                                                                     
GYU SMILES_CANONICAL CACTVS               3.341 CCCNC(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O                                                                                                      
GYU SMILES           CACTVS               3.341 CCCNC(=O)O[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1NC(C)=O                                                                                                            
GYU SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCCNC(=O)O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)NC(=O)C                                                                                                  
GYU SMILES           "OpenEye OEToolkits" 1.5.0 CCCNC(=O)OC1C(C(C(C(O1)CO)O)O)NC(=O)C                                                                                                                         
# 
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 
GYU "SYSTEMATIC NAME" ACDLabs              10.04 2-(acetylamino)-2-deoxy-1-O-(propylcarbamoyl)-alpha-D-glucopyranose                         
GYU "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] N-propylcarbamate" 
# 
