data_AH0
# 
_chem_comp.id                                    AH0 
_chem_comp.name                                  "2-(2-ACETYLAMINO-4-HYDROXY-6,8-DIOXA-BICYCLO[3.2.1]OCT-3-YLOXY)-PROPIONIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C11 H17 N O7" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "1,6-anhydro-N-acetylmuramic acid" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_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                        275.255 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     AH0 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1QTE 
_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 
AH0 C1  C1  C 0 1 N N R 6.916  45.259 57.662 0.988  0.498  1.367  C1  AH0 1  
AH0 C2  C2  C 0 1 N N R 7.186  44.204 56.536 0.839  -0.440 0.159  C2  AH0 2  
AH0 N2  N2  N 0 1 N N N 8.595  44.280 56.149 2.162  -0.744 -0.392 N2  AH0 3  
AH0 C7  C7  C 0 1 N N N 9.524  43.330 56.081 2.896  -1.747 0.132  C7  AH0 4  
AH0 O7  O7  O 0 1 N N N 9.303  42.145 56.353 2.460  -2.397 1.058  O7  AH0 5  
AH0 C8  C8  C 0 1 N N N 10.912 43.820 55.621 4.256  -2.060 -0.435 C8  AH0 6  
AH0 C3  C3  C 0 1 N N R 6.274  44.489 55.287 -0.012 0.257  -0.907 C3  AH0 7  
AH0 O3  O3  O 0 1 N N N 4.997  43.895 55.425 -1.356 0.382  -0.438 O3  AH0 8  
AH0 C4  C4  C 0 1 N N S 6.065  46.007 55.044 0.564  1.650  -1.185 C4  AH0 9  
AH0 O4  O4  O 0 1 N N N 7.193  46.524 54.328 1.838  1.525  -1.820 O4  AH0 10 
AH0 C5  C5  C 0 1 N N R 5.945  46.761 56.394 0.725  2.388  0.155  C5  AH0 11 
AH0 O5  O5  O 0 1 N N N 7.126  46.591 57.184 1.717  1.665  0.925  O5  AH0 12 
AH0 C6  C6  C 0 1 N N N 4.857  46.273 57.323 -0.567 2.165  0.974  C6  AH0 13 
AH0 O6  O6  O 0 1 N N N 5.536  45.240 58.058 -0.322 0.969  1.735  O6  AH0 14 
AH0 CA  CA  C 0 1 N N R 4.989  42.471 55.355 -2.191 -0.731 -0.763 CA  AH0 15 
AH0 CB  CB  C 0 1 N N N 4.325  41.984 54.070 -2.821 -0.510 -2.140 CB  AH0 16 
AH0 C   C   C 0 1 N N N 4.274  41.913 56.586 -3.280 -0.862 0.271  C   AH0 17 
AH0 O   O   O 0 1 N N N 4.036  40.708 56.678 -3.389 -0.031 1.141  O   AH0 18 
AH0 OXT OXT O 0 1 N Y N 3.923  42.801 57.516 -4.127 -1.902 0.226  OXT AH0 19 
AH0 H1  H1  H 0 1 N N N 7.597  45.000 58.486 1.494  0.002  2.195  H1  AH0 20 
AH0 H2  H2  H 0 1 N N N 6.952  43.198 56.913 0.352  -1.364 0.472  H2  AH0 21 
AH0 HN2 HN2 H 0 1 N N N 8.911  45.194 55.894 2.511  -0.225 -1.133 HN2 AH0 22 
AH0 H81 H81 H 0 1 N N N 10.916 43.937 54.527 4.475  -1.377 -1.255 H81 AH0 23 
AH0 H82 H82 H 0 1 N N N 11.134 44.788 56.094 5.010  -1.945 0.345  H82 AH0 24 
AH0 H83 H83 H 0 1 N N N 11.676 43.085 55.914 4.269  -3.086 -0.803 H83 AH0 25 
AH0 H3  H3  H 0 1 N N N 6.806  44.049 54.431 -0.001 -0.331 -1.824 H3  AH0 26 
AH0 H4  H4  H 0 1 N N N 5.140  46.151 54.467 -0.115 2.205  -1.832 H4  AH0 27 
AH0 HO4 HO4 H 0 1 N N N 6.963  46.638 53.413 2.261  2.370  -2.024 HO4 AH0 28 
AH0 H5  H5  H 0 1 N N N 5.742  47.791 56.065 0.978  3.441  0.025  H5  AH0 29 
AH0 H61 H61 H 0 1 N N N 4.486  47.073 57.981 -0.744 3.009  1.640  H61 AH0 30 
AH0 H62 H62 H 0 1 N N N 3.955  45.923 56.801 -1.418 2.022  0.308  H62 AH0 31 
AH0 HA  HA  H 0 1 N N N 6.027  42.107 55.341 -1.593 -1.642 -0.779 HA  AH0 32 
AH0 HB1 HB1 H 0 1 N N N 3.244  41.867 54.237 -3.354 0.441  -2.148 HB1 AH0 33 
AH0 HB2 HB2 H 0 1 N N N 4.495  42.718 53.269 -2.039 -0.494 -2.899 HB2 AH0 34 
AH0 HB3 HB3 H 0 1 N N N 4.758  41.016 53.778 -3.519 -1.319 -2.355 HB3 AH0 35 
AH0 HXT HXT H 0 1 N N N 3.478  42.356 58.227 -4.808 -1.943 0.910  HXT AH0 36 
# 
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 
AH0 C1  C2  SING N N 1  
AH0 C1  O5  SING N N 2  
AH0 C1  O6  SING N N 3  
AH0 C1  H1  SING N N 4  
AH0 C2  N2  SING N N 5  
AH0 C2  C3  SING N N 6  
AH0 C2  H2  SING N N 7  
AH0 N2  C7  SING N N 8  
AH0 N2  HN2 SING N N 9  
AH0 C7  O7  DOUB N N 10 
AH0 C7  C8  SING N N 11 
AH0 C8  H81 SING N N 12 
AH0 C8  H82 SING N N 13 
AH0 C8  H83 SING N N 14 
AH0 C3  O3  SING N N 15 
AH0 C3  C4  SING N N 16 
AH0 C3  H3  SING N N 17 
AH0 O3  CA  SING N N 18 
AH0 C4  O4  SING N N 19 
AH0 C4  C5  SING N N 20 
AH0 C4  H4  SING N N 21 
AH0 O4  HO4 SING N N 22 
AH0 C5  O5  SING N N 23 
AH0 C5  C6  SING N N 24 
AH0 C5  H5  SING N N 25 
AH0 C6  O6  SING N N 26 
AH0 C6  H61 SING N N 27 
AH0 C6  H62 SING N N 28 
AH0 CA  CB  SING N N 29 
AH0 CA  C   SING N N 30 
AH0 CA  HA  SING N N 31 
AH0 CB  HB1 SING N N 32 
AH0 CB  HB2 SING N N 33 
AH0 CB  HB3 SING N N 34 
AH0 C   O   DOUB N N 35 
AH0 C   OXT SING N N 36 
AH0 OXT HXT SING N N 37 
# 
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 
AH0 SMILES           ACDLabs              10.04 O=C(O)C(OC2C(O)C1OC(OC1)C2NC(=O)C)C                                                                                                                    
AH0 InChI            InChI                1.02b InChI=1/C11H17NO7/c1-4(10(15)16)18-9-7(12-5(2)13)11-17-3-6(19-11)8(9)14/h4,6-9,11,14H,3H2,1-2H3,(H,12,13)(H,15,16)/t4-,6-,7-,8-,9-,11-/m1/s1/f/h12,15H 
AH0 InChIKey         InChI                1.02b ZFEGYUMHFZOYIY-CCKQOLFADV                                                                                                                              
AH0 SMILES_CANONICAL CACTVS               3.341 C[C@@H](O[C@H]1[C@H](O)[C@H]2CO[C@H](O2)[C@@H]1NC(C)=O)C(O)=O                                                                                          
AH0 SMILES           CACTVS               3.341 C[CH](O[CH]1[CH](O)[CH]2CO[CH](O2)[CH]1NC(C)=O)C(O)=O                                                                                                  
AH0 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[C@H](C(=O)O)O[C@@H]1[C@H]([C@@H]2OC[C@H]([C@H]1O)O2)NC(=O)C                                                                                          
AH0 SMILES           "OpenEye OEToolkits" 1.5.0 CC(C(=O)O)OC1C(C2OCC(C1O)O2)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 
AH0 "SYSTEMATIC NAME" ACDLabs              10.04 "(2R)-2-{[(1R,2S,3R,4R,5R)-4-(acetylamino)-2-hydroxy-6,8-dioxabicyclo[3.2.1]oct-3-yl]oxy}propanoic acid (non-preferred name)" 
AH0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R)-2-[[(1R,2R,3R,4S,5R)-2-acetamido-4-hydroxy-7,8-dioxabicyclo[3.2.1]octan-3-yl]oxy]propanoic acid"                        
# 
