data_5AX
# 
_chem_comp.id                                    5AX 
_chem_comp.name                                  2-(ACETYLAMINO)-1,5-ANHYDRO-2-DEOXY-D-GLUCITOL 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H15 N O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2006-08-10 
_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                        205.208 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     5AX 
_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        ? 
_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 
5AX C4  C4  C 0 1 N N S -8.924  -5.338 8.621  2.052  0.867  2.428  C4  5AX 1  
5AX C5  C5  C 0 1 N N R -8.827  -5.140 10.180 1.668  1.665  1.176  C5  5AX 2  
5AX C6  C6  C 0 1 N N N -8.703  -6.328 11.120 2.505  2.930  1.018  C6  5AX 3  
5AX C7  C7  C 0 1 N N N -8.251  -0.746 7.239  0.860  -3.536 0.450  C7  5AX 4  
5AX C8  C8  C 0 1 N N N -9.345  -0.569 6.185  -0.162 -4.616 0.581  C8  5AX 5  
5AX C1  C1  C 0 1 N N N -8.066  -2.907 10.155 1.057  -0.295 -0.013 C1  5AX 6  
5AX C2  C2  C 0 1 N N S -8.154  -2.803 8.625  1.402  -1.214 1.154  C2  5AX 7  
5AX C3  C3  C 0 1 N N R -9.062  -3.920 7.955  1.295  -0.463 2.484  C3  5AX 8  
5AX N2  N2  N 0 1 N N N -8.574  -1.409 8.382  0.552  -2.380 1.143  N2  5AX 9  
5AX O3  O3  O 0 1 N N N -8.684  -4.051 6.582  1.868  -1.256 3.525  O3  5AX 10 
5AX O4  O4  O 0 1 N N N -10.041 -6.134 8.255  1.734  1.608  3.604  O4  5AX 11 
5AX O5  O5  O 0 1 N N N -7.675  -4.282 10.421 1.876  0.871  0.003  O5  5AX 12 
5AX O6  O6  O 0 1 N N N -7.371  -6.837 10.957 2.097  3.598  -0.162 O6  5AX 13 
5AX O7  O7  O 0 1 N N N -7.136  -0.299 7.039  1.861  -3.731 -0.229 O7  5AX 14 
5AX H4  H4  H 0 1 N N N -8.018  -5.858 8.277  3.132  0.675  2.443  H4  5AX 15 
5AX H5  H5  H 0 1 N N N -9.823  -4.749 10.433 0.616  1.973  1.223  H5  5AX 16 
5AX H61 1H6 H 0 1 N N N -8.871  -6.015 12.161 3.561  2.670  0.938  H61 5AX 17 
5AX H62 2H6 H 0 1 N N N -9.454  -7.098 10.888 2.353  3.587  1.875  H62 5AX 18 
5AX H81 1H8 H 0 1 N N N -10.327 -0.527 6.679  -0.581 -4.920 -0.392 H81 5AX 19 
5AX H82 2H8 H 0 1 N N N -9.172  0.366  5.631  0.254  -5.538 1.019  H82 5AX 20 
5AX H83 3H8 H 0 1 N N N -9.322  -1.419 5.487  -1.034 -4.367 1.207  H83 5AX 21 
5AX H11 1H1 H 0 1 N N N -7.322  -2.202 10.555 1.231  -0.810 -0.964 H11 5AX 22 
5AX H12 2H1 H 0 1 N N N -9.021  -2.652 10.638 -0.000 0.000  -0.000 H12 5AX 23 
5AX H2  H2  H 0 1 N N N -7.193  -3.011 8.132  2.427  -1.586 1.037  H2  5AX 24 
5AX H3  H3  H 0 1 N N N -10.104 -3.593 8.084  0.246  -0.294 2.757  H3  5AX 25 
5AX HN2 HN2 H 0 1 N N N -9.113  -0.937 9.080  -0.316 -2.349 1.671  HN2 5AX 26 
5AX HO3 HO3 H 0 1 N N N -9.464  -4.080 6.040  2.390  -0.651 4.073  HO3 5AX 27 
5AX HO4 HO4 H 0 1 N N N -10.569 -6.312 9.024  1.759  2.545  3.356  HO4 5AX 28 
5AX HO6 HO6 H 0 1 N N N -7.185  -6.949 10.032 2.646  3.256  -0.888 HO6 5AX 29 
# 
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 
5AX C4 C3  SING N N 1  
5AX C4 O4  SING N N 2  
5AX C4 C5  SING N N 3  
5AX C4 H4  SING N N 4  
5AX C5 O5  SING N N 5  
5AX C5 C6  SING N N 6  
5AX C5 H5  SING N N 7  
5AX C6 O6  SING N N 8  
5AX C6 H61 SING N N 9  
5AX C6 H62 SING N N 10 
5AX C7 C8  SING N N 11 
5AX C7 O7  DOUB N N 12 
5AX C7 N2  SING N N 13 
5AX C8 H81 SING N N 14 
5AX C8 H82 SING N N 15 
5AX C8 H83 SING N N 16 
5AX C1 C2  SING N N 17 
5AX C1 O5  SING N N 18 
5AX C1 H11 SING N N 19 
5AX C1 H12 SING N N 20 
5AX C2 C3  SING N N 21 
5AX C2 N2  SING N N 22 
5AX C2 H2  SING N N 23 
5AX C3 O3  SING N N 24 
5AX C3 H3  SING N N 25 
5AX N2 HN2 SING N N 26 
5AX O3 HO3 SING N N 27 
5AX O4 HO4 SING N N 28 
5AX O6 HO6 SING N N 29 
# 
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 
5AX SMILES           ACDLabs              10.04 O=C(NC1C(O)C(O)C(OC1)CO)C                                                                                       
5AX InChI            InChI                1.02b InChI=1/C8H15NO5/c1-4(11)9-5-3-14-6(2-10)8(13)7(5)12/h5-8,10,12-13H,2-3H2,1H3,(H,9,11)/t5-,6+,7+,8+/m0/s1/f/h9H 
5AX InChIKey         InChI                1.02b VCYYRDKGHLOTQU-VYYODBMUDT                                                                                       
5AX SMILES_CANONICAL CACTVS               3.341 CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O                                                                       
5AX SMILES           CACTVS               3.341 CC(=O)N[CH]1CO[CH](CO)[CH](O)[CH]1O                                                                             
5AX SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(=O)N[C@H]1CO[C@@H]([C@H]([C@@H]1O)O)CO                                                                       
5AX SMILES           "OpenEye OEToolkits" 1.5.0 CC(=O)NC1COC(C(C1O)O)CO                                                                                         
# 
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 
5AX "SYSTEMATIC NAME" ACDLabs              10.04 2-(acetylamino)-1,5-anhydro-2-deoxy-D-glucitol                       
5AX "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 N-[(3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]ethanamide 
# 
