data_AZC
# 
_chem_comp.id                                    AZC 
_chem_comp.name                                  
;N-ACETYL-N'-BETA-D-GLUCOPYRANOSYL UREA
;
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             ATOMS 
_chem_comp.formula                               "C9 H16 N2 O7" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2001-09-21 
_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                        264.233 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     AZC 
_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        1KTI 
_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 
AZC C1  C1  C 0 1 N N R 33.416 22.821 27.821 0.395  -0.018 -0.278 C1  AZC 1  
AZC C2  C2  C 0 1 N N R 33.716 23.044 26.330 1.570  -0.296 -1.217 C2  AZC 2  
AZC O2  O2  O 0 1 N N N 33.845 24.424 26.056 2.763  0.272  -0.673 O2  AZC 3  
AZC C3  C3  C 0 1 N N S 32.604 22.432 25.465 1.278  0.334  -2.583 C3  AZC 4  
AZC O3  O3  O 0 1 N N N 32.947 22.515 24.098 2.295  -0.040 -3.515 O3  AZC 5  
AZC C4  C4  C 0 1 N N S 32.373 20.967 25.843 -0.082 -0.170 -3.075 C4  AZC 6  
AZC O4  O4  O 0 1 N N N 31.254 20.471 25.143 -0.443 0.515  -4.275 O4  AZC 7  
AZC C5  C5  C 0 1 N N R 32.152 20.817 27.354 -1.133 0.097  -1.996 C5  AZC 8  
AZC O5  O5  O 0 1 N N N 33.249 21.416 28.061 -0.792 -0.608 -0.804 O5  AZC 9  
AZC C6  C6  C 0 1 N N N 32.078 19.336 27.724 -2.501 -0.374 -2.492 C6  AZC 10 
AZC O6  O6  O 0 1 N N N 33.225 18.661 27.263 -3.486 -0.119 -1.488 O6  AZC 11 
AZC N1  N1  N 0 1 N N N 34.504 23.314 28.655 0.679  -0.588 1.040  N1  AZC 12 
AZC C7  C7  C 0 1 N N N 34.236 23.890 29.827 0.169  -0.014 2.147  C7  AZC 13 
AZC O7  O7  O 0 1 N N N 33.067 24.045 30.189 -0.526 0.977  2.052  O7  AZC 14 
AZC N2  N2  N 0 1 N N N 35.246 24.326 30.590 0.431  -0.539 3.361  N2  AZC 15 
AZC C8  C8  C 0 1 N N N 36.528 24.160 30.251 -0.078 0.035  4.468  C8  AZC 16 
AZC C9  C9  C 0 1 N N N 37.549 24.345 31.364 0.214  -0.551 5.825  C9  AZC 17 
AZC O8  O8  O 0 1 N N N 36.891 23.866 29.114 -0.772 1.025  4.373  O8  AZC 18 
AZC H1  H1  H 0 1 N N N 32.486 23.379 28.080 0.253  1.058  -0.184 H1  AZC 19 
AZC H2  H2  H 0 1 N N N 34.679 22.539 26.082 1.699  -1.372 -1.333 H2  AZC 20 
AZC HO2 HO2 H 0 1 N N N 34.030 24.561 25.134 2.909  -0.152 0.183  HO2 AZC 21 
AZC H3  H3  H 0 1 N N N 31.666 23.006 25.646 1.253  1.420  -2.488 H3  AZC 22 
AZC HO3 HO3 H 0 1 N N N 32.259 22.136 23.563 3.131  0.296  -3.167 HO3 AZC 23 
AZC H4  H4  H 0 1 N N N 33.280 20.381 25.564 -0.024 -1.241 -3.271 H4  AZC 24 
AZC HO4 HO4 H 0 1 N N N 31.110 19.561 25.377 0.243  0.319  -4.927 HO4 AZC 25 
AZC H5  H5  H 0 1 N N N 31.197 21.321 27.632 -1.172 1.165  -1.786 H5  AZC 26 
AZC H61 1H6 H 0 1 N N N 31.918 19.187 28.817 -2.763 0.163  -3.403 H61 AZC 27 
AZC H62 2H6 H 0 1 N N N 31.139 18.861 27.355 -2.463 -1.444 -2.700 H62 AZC 28 
AZC HO6 HO6 H 0 1 N N N 33.179 17.740 27.493 -4.331 -0.430 -1.840 HO6 AZC 29 
AZC HN1 HN1 H 0 1 N N N 35.069 23.957 28.101 1.235  -1.380 1.116  HN1 AZC 30 
AZC HN2 HN2 H 0 1 N N N 35.030 24.803 31.464 0.987  -1.330 3.437  HN2 AZC 31 
AZC H91 1H9 H 0 1 N N N 38.618 24.206 31.081 -0.279 0.044  6.593  H91 AZC 32 
AZC H92 2H9 H 0 1 N N N 37.411 25.344 31.838 -0.156 -1.575 5.865  H92 AZC 33 
AZC H93 3H9 H 0 1 N N N 37.296 23.677 32.221 1.290  -0.547 5.998  H93 AZC 34 
# 
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 
AZC C1 C2  SING N N 1  
AZC C1 O5  SING N N 2  
AZC C1 N1  SING N N 3  
AZC C1 H1  SING N N 4  
AZC C2 O2  SING N N 5  
AZC C2 C3  SING N N 6  
AZC C2 H2  SING N N 7  
AZC O2 HO2 SING N N 8  
AZC C3 O3  SING N N 9  
AZC C3 C4  SING N N 10 
AZC C3 H3  SING N N 11 
AZC O3 HO3 SING N N 12 
AZC C4 O4  SING N N 13 
AZC C4 C5  SING N N 14 
AZC C4 H4  SING N N 15 
AZC O4 HO4 SING N N 16 
AZC C5 O5  SING N N 17 
AZC C5 C6  SING N N 18 
AZC C5 H5  SING N N 19 
AZC C6 O6  SING N N 20 
AZC C6 H61 SING N N 21 
AZC C6 H62 SING N N 22 
AZC O6 HO6 SING N N 23 
AZC N1 C7  SING N N 24 
AZC N1 HN1 SING N N 25 
AZC C7 O7  DOUB N N 26 
AZC C7 N2  SING N N 27 
AZC N2 C8  SING N N 28 
AZC N2 HN2 SING N N 29 
AZC C8 C9  SING N N 30 
AZC C8 O8  DOUB N N 31 
AZC C9 H91 SING N N 32 
AZC C9 H92 SING N N 33 
AZC C9 H93 SING N N 34 
# 
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 
AZC SMILES           ACDLabs              10.04 O=C(NC1OC(C(O)C(O)C1O)CO)NC(=O)C                                                                                                          
AZC InChI            InChI                1.02b InChI=1/C9H16N2O7/c1-3(13)10-9(17)11-8-7(16)6(15)5(14)4(2-12)18-8/h4-8,12,14-16H,2H2,1H3,(H2,10,11,13,17)/t4-,5-,6+,7-,8-/m1/s1/f/h10-11H 
AZC InChIKey         InChI                1.02b UQKBNLXZEGBQAF-RXYIQKTLDB                                                                                                                 
AZC SMILES_CANONICAL CACTVS               3.341 CC(=O)NC(=O)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O                                                                                    
AZC SMILES           CACTVS               3.341 CC(=O)NC(=O)N[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O                                                                                           
AZC SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(=O)NC(=O)N[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O                                                                                  
AZC SMILES           "OpenEye OEToolkits" 1.5.0 CC(=O)NC(=O)NC1C(C(C(C(O1)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 
AZC "SYSTEMATIC NAME" ACDLabs              10.04 N-(acetylcarbamoyl)-beta-D-glucopyranosylamine                                        
AZC "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 N-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamoyl]ethanamide 
# 
