data_BZD
# 
_chem_comp.id                                    BZD 
_chem_comp.name                                  
;N-BENZOYL-N'-BETA-D-GLUCOPYRANOSYL UREA
;
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             ATOMS 
_chem_comp.formula                               "C14 H18 N2 O7" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2001-09-20 
_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                        326.302 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     BZD 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1K06 
_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 
BZD O5   O5   O 0 1 N N N 19.349 12.570 58.364 0.737  0.652  -2.201 O5   BZD 1  
BZD C1   C1   C 0 1 N N R 18.309 13.207 57.563 -0.354 -0.101 -1.678 C1   BZD 2  
BZD C2   C2   C 0 1 N N R 16.923 13.187 58.235 -1.601 0.129  -2.535 C2   BZD 3  
BZD O2   O2   O 0 1 N N N 15.949 13.828 57.386 -2.698 -0.606 -1.989 O2   BZD 4  
BZD C3   C3   C 0 1 N N S 17.025 13.890 59.621 -1.320 -0.348 -3.964 C3   BZD 5  
BZD O3   O3   O 0 1 N N N 15.737 13.880 60.250 -2.419 -0.005 -4.809 O3   BZD 6  
BZD C4   C4   C 0 1 N N S 18.110 13.137 60.472 -0.045 0.338  -4.468 C4   BZD 7  
BZD O4   O4   O 0 1 N N N 18.200 13.758 61.769 0.317  -0.202 -5.740 O4   BZD 8  
BZD C5   C5   C 0 1 N N R 19.497 13.202 59.682 1.083  0.090  -3.465 C5   BZD 9  
BZD C6   C6   C 0 1 N N N 20.642 12.465 60.449 2.370  0.742  -3.977 C6   BZD 10 
BZD O6   O6   O 0 1 N N N 20.387 11.051 60.465 3.426  0.509  -3.043 O6   BZD 11 
BZD N1   N1   N 0 1 N N N 18.190 12.567 56.283 -0.624 0.324  -0.302 N1   BZD 12 
BZD C7   C7   C 0 1 N N N 18.701 13.120 55.152 -0.003 -0.285 0.726  C7   BZD 13 
BZD O7   O7   O 0 1 N N N 19.265 14.229 55.253 0.781  -1.189 0.512  O7   BZD 14 
BZD N2   N2   N 0 1 N N N 18.562 12.505 53.916 -0.252 0.105  1.991  N2   BZD 15 
BZD C8   C8   C 0 1 N N N 17.951 11.292 53.665 0.368  -0.504 3.020  C8   BZD 16 
BZD O8   O8   O 0 1 N N N 17.430 10.623 54.548 1.153  -1.407 2.806  O8   BZD 17 
BZD C9   C9   C 0 1 Y N N 17.863 10.706 52.265 0.095  -0.075 4.407  C9   BZD 18 
BZD C10  C10  C 0 1 Y N N 17.204 9.429  52.018 0.737  -0.705 5.475  C10  BZD 19 
BZD C11  C11  C 0 1 Y N N 17.120 8.890  50.696 0.478  -0.300 6.768  C11  BZD 20 
BZD C12  C12  C 0 1 Y N N 17.714 9.602  49.593 -0.416 0.728  7.007  C12  BZD 21 
BZD C13  C13  C 0 1 Y N N 18.367 10.874 49.820 -1.056 1.356  5.954  C13  BZD 22 
BZD C14  C14  C 0 1 Y N N 18.455 11.419 51.150 -0.801 0.965  4.656  C14  BZD 23 
BZD H1   H1   H 0 1 N N N 18.629 14.269 57.451 -0.099 -1.161 -1.686 H1   BZD 24 
BZD H2   H2   H 0 1 N N N 16.587 12.135 58.391 -1.844 1.191  -2.547 H2   BZD 25 
BZD HO2  HO2  H 0 1 N N N 15.094 13.815 57.800 -2.835 -0.278 -1.090 HO2  BZD 26 
BZD H3   H3   H 0 1 N N N 17.335 14.955 59.518 -1.179 -1.429 -3.967 H3   BZD 27 
BZD HO3  HO3  H 0 1 N N N 15.799 14.308 61.095 -3.199 -0.448 -4.447 HO3  BZD 28 
BZD H4   H4   H 0 1 N N N 17.839 12.066 60.625 -0.222 1.409  -4.563 H4   BZD 29 
BZD HO4  HO4  H 0 1 N N N 18.856 13.302 62.283 -0.423 -0.031 -6.338 HO4  BZD 30 
BZD H5   H5   H 0 1 N N N 19.767 14.279 59.581 1.240  -0.982 -3.354 H5   BZD 31 
BZD H61  1H6  H 0 1 N N N 21.647 12.704 60.031 2.214  1.815  -4.088 H61  BZD 32 
BZD H62  2H6  H 0 1 N N N 20.790 12.875 61.475 2.636  0.311  -4.942 H62  BZD 33 
BZD HO6  HO6  H 0 1 N N N 21.083 10.603 60.931 4.216  0.935  -3.402 HO6  BZD 34 
BZD HN1  HN1  H 0 1 N N N 17.200 12.381 56.118 -1.251 1.044  -0.132 HN1  BZD 35 
BZD HN2  HN2  H 0 1 N N N 18.948 12.994 53.109 -0.879 0.826  2.162  HN2  BZD 36 
BZD H101 1H10 H 0 0 N N N 16.759 8.857  52.850 1.435  -1.508 5.290  H101 BZD 37 
BZD H111 1H11 H 0 0 N N N 16.600 7.931  50.528 0.973  -0.786 7.595  H111 BZD 38 
BZD H121 1H12 H 0 0 N N N 17.668 9.174  48.577 -0.615 1.041  8.021  H121 BZD 39 
BZD H131 1H13 H 0 0 N N N 18.800 11.432 48.973 -1.753 2.157  6.148  H131 BZD 40 
BZD H141 1H14 H 0 0 N N N 18.973 12.378 51.314 -1.301 1.456  3.834  H141 BZD 41 
# 
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 
BZD O5  C1   SING N N 1  
BZD O5  C5   SING N N 2  
BZD C1  C2   SING N N 3  
BZD C1  N1   SING N N 4  
BZD C1  H1   SING N N 5  
BZD C2  O2   SING N N 6  
BZD C2  C3   SING N N 7  
BZD C2  H2   SING N N 8  
BZD O2  HO2  SING N N 9  
BZD C3  O3   SING N N 10 
BZD C3  C4   SING N N 11 
BZD C3  H3   SING N N 12 
BZD O3  HO3  SING N N 13 
BZD C4  O4   SING N N 14 
BZD C4  C5   SING N N 15 
BZD C4  H4   SING N N 16 
BZD O4  HO4  SING N N 17 
BZD C5  C6   SING N N 18 
BZD C5  H5   SING N N 19 
BZD C6  O6   SING N N 20 
BZD C6  H61  SING N N 21 
BZD C6  H62  SING N N 22 
BZD O6  HO6  SING N N 23 
BZD N1  C7   SING N N 24 
BZD N1  HN1  SING N N 25 
BZD C7  O7   DOUB N N 26 
BZD C7  N2   SING N N 27 
BZD N2  C8   SING N N 28 
BZD N2  HN2  SING N N 29 
BZD C8  O8   DOUB N N 30 
BZD C8  C9   SING N N 31 
BZD C9  C10  DOUB Y N 32 
BZD C9  C14  SING Y N 33 
BZD C10 C11  SING Y N 34 
BZD C10 H101 SING N N 35 
BZD C11 C12  DOUB Y N 36 
BZD C11 H111 SING N N 37 
BZD C12 C13  SING Y N 38 
BZD C12 H121 SING N N 39 
BZD C13 C14  DOUB Y N 40 
BZD C13 H131 SING N N 41 
BZD C14 H141 SING N N 42 
# 
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 
BZD SMILES           ACDLabs              10.04 O=C(NC1OC(C(O)C(O)C1O)CO)NC(=O)c2ccccc2                                                                                                                         
BZD InChI            InChI                1.02b InChI=1/C14H18N2O7/c17-6-8-9(18)10(19)11(20)13(23-8)16-14(22)15-12(21)7-4-2-1-3-5-7/h1-5,8-11,13,17-20H,6H2,(H2,15,16,21,22)/t8-,9-,10+,11-,13-/m1/s1/f/h15-16H 
BZD InChIKey         InChI                1.02b JSBCZGSPFATCOV-ZVBORTNYDX                                                                                                                                       
BZD SMILES_CANONICAL CACTVS               3.341 OC[C@H]1O[C@@H](NC(=O)NC(=O)c2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O                                                                                                  
BZD SMILES           CACTVS               3.341 OC[CH]1O[CH](NC(=O)NC(=O)c2ccccc2)[CH](O)[CH](O)[CH]1O                                                                                                          
BZD SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)C(=O)NC(=O)N[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O                                                                                               
BZD SMILES           "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)C(=O)NC(=O)NC2C(C(C(C(O2)CO)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 
BZD "SYSTEMATIC NAME" ACDLabs              10.04 N-[(phenylcarbonyl)carbamoyl]-beta-D-glucopyranosylamine                             
BZD "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 N-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamoyl]benzamide 
# 
