data_AMV
# 
_chem_comp.id                                    AMV 
_chem_comp.name                                  "METHYL 2-(ACETYLAMINO)-3-O-[(1R)-1-CARBOXYETHYL]-2-DEOXY-BETA-D-GLUCOPYRANOSIDE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H21 N O8" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2006-10-25 
_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                        307.297 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     AMV 
_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 
AMV C1   C1   C 0 1 N N R 56.265 -12.523 27.956 4.647  -1.230 0.427  C1   AMV 1  
AMV C2   C2   C 0 1 N N R 55.932 -11.125 27.365 3.528  -0.573 1.243  C2   AMV 2  
AMV C3   C3   C 0 1 N N R 57.031 -10.637 26.395 3.433  0.926  0.943  C3   AMV 3  
AMV C4   C4   C 0 1 N N S 58.344 -10.615 27.190 4.805  1.600  1.001  C4   AMV 4  
AMV C5   C5   C 0 1 N N R 58.666 -12.023 27.721 5.826  0.819  0.169  C5   AMV 5  
AMV C6   C6   C 0 1 N N N 59.963 -12.086 28.545 7.228  1.403  0.301  C6   AMV 6  
AMV C7   C7   C 0 1 N N N 53.658 -10.158 27.081 1.521  -1.860 1.947  C7   AMV 7  
AMV C8   C8   C 0 1 N N N 52.418 -10.116 26.172 0.247  -2.454 1.446  C8   AMV 8  
AMV C9   C9   C 0 1 N N R 56.918 -8.600  24.934 1.239  1.566  1.491  C9   AMV 9  
AMV C10  C10  C 0 1 N N N 55.877 -9.203  23.940 0.353  1.485  2.717  C10  AMV 10 
AMV C11  C11  C 0 1 N N N 56.633 -7.115  25.249 1.000  2.853  0.722  C11  AMV 11 
AMV O1   O1   O 0 1 N N N 55.296 -12.858 28.944 4.790  -2.579 0.869  O1   AMV 12 
AMV O3   O3   O 0 1 N N N 56.905 -9.206  26.247 2.593  1.552  1.914  O3   AMV 13 
AMV O4   O4   O 0 1 N N N 59.421 -10.243 26.315 4.701  2.928  0.494  O4   AMV 14 
AMV O5   O5   O 0 1 N N N 57.575 -12.501 28.541 5.879  -0.536 0.620  O5   AMV 15 
AMV O6   O6   O 0 1 N N N 60.235 -13.443 28.963 8.116  0.627  -0.483 O6   AMV 16 
AMV O7   O7   O 0 1 N N N 53.792 -9.403  28.033 1.815  -1.971 3.132  O7   AMV 17 
AMV O11  O11  O 0 1 N N N 54.710 -8.837  23.956 0.759  1.460  3.871  O11  AMV 18 
AMV N2   N2   N 0 1 N N N 54.586 -11.093 26.761 2.262  -1.219 0.974  N2   AMV 19 
AMV C12  C12  C 0 1 N N N 55.188 -14.263 29.132 5.814  -3.251 0.153  C12  AMV 20 
AMV OXT  OXT  O 0 1 N N N 56.287 -10.159 23.049 -0.967 1.465  2.397  OXT  AMV 21 
AMV H1   H1   H 0 1 N N N 56.245 -13.288 27.145 4.397  -1.251 -0.641 H1   AMV 22 
AMV H2   H2   H 0 1 N N N 55.915 -10.400 28.212 3.711  -0.720 2.315  H2   AMV 23 
AMV H3   H3   H 0 1 N N N 56.981 -11.251 25.466 2.973  1.105  -0.038 H3   AMV 24 
AMV HA   HA   H 0 1 N N N 54.272 -11.771 26.067 1.901  -1.201 0.026  HA   AMV 25 
AMV H4   H4   H 0 1 N N N 58.232 -9.893  28.032 5.136  1.667  2.045  H4   AMV 26 
AMV H5   H5   H 0 1 N N N 58.809 -12.668 26.822 5.554  0.839  -0.895 H5   AMV 27 
AMV HB   HB   H 0 1 N N N 60.234 -10.229 26.807 5.563  3.144  0.106  HB   AMV 28 
AMV H6C1 1H6C H 0 0 N N N 59.938 -11.384 29.410 7.548  1.373  1.343  H6C1 AMV 29 
AMV H6C2 2H6C H 0 0 N N N 60.825 -11.642 27.994 7.238  2.433  -0.057 H6C2 AMV 30 
AMV H6   H6   H 0 1 N N N 61.036 -13.482 29.472 8.271  -0.203 -0.001 H6   AMV 31 
AMV H8C1 1H8C H 0 0 N N N 51.944 -11.124 26.127 0.197  -3.543 1.610  H8C1 AMV 32 
AMV H8C2 2H8C H 0 0 N N N 52.729 -9.996  25.108 -0.639 -2.042 1.957  H8C2 AMV 33 
AMV H8C3 3H8C H 0 0 N N N 51.655 -9.347  26.435 0.052  -2.314 0.371  H8C3 AMV 34 
AMV H9   H9   H 0 1 N N N 57.882 -8.775  24.402 1.073  0.688  0.859  H9   AMV 35 
AMV H111 1H11 H 0 0 N N N 57.328 -6.650  25.987 0.233  3.464  1.211  H111 AMV 36 
AMV H112 2H11 H 0 0 N N N 55.707 -6.931  25.841 0.637  2.636  -0.288 H112 AMV 37 
AMV H113 3H11 H 0 0 N N N 56.643 -6.648  24.237 1.911  3.454  0.643  H113 AMV 38 
AMV H121 1H12 H 0 0 N N N 56.179 -14.716 29.368 5.880  -4.287 0.495  H121 AMV 39 
AMV H122 2H12 H 0 0 N N N 54.980 -14.785 28.169 6.768  -2.742 0.315  H122 AMV 40 
AMV H123 3H12 H 0 0 N N N 54.429 -14.525 29.906 5.572  -3.236 -0.912 H123 AMV 41 
AMV HX   HX   H 0 1 N N N 55.549 -10.434 22.517 -1.581 1.428  3.161  HX   AMV 42 
# 
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 
AMV C1  C2   SING N N 1  
AMV C1  O1   SING N N 2  
AMV C1  O5   SING N N 3  
AMV C1  H1   SING N N 4  
AMV C2  C3   SING N N 5  
AMV C2  N2   SING N N 6  
AMV C2  H2   SING N N 7  
AMV C3  C4   SING N N 8  
AMV C3  O3   SING N N 9  
AMV C3  H3   SING N N 10 
AMV C4  C5   SING N N 11 
AMV C4  O4   SING N N 12 
AMV C4  H4   SING N N 13 
AMV C5  C6   SING N N 14 
AMV C5  O5   SING N N 15 
AMV C5  H5   SING N N 16 
AMV C6  O6   SING N N 17 
AMV C6  H6C1 SING N N 18 
AMV C6  H6C2 SING N N 19 
AMV C7  C8   SING N N 20 
AMV C7  O7   DOUB N N 21 
AMV C7  N2   SING N N 22 
AMV C8  H8C1 SING N N 23 
AMV C8  H8C2 SING N N 24 
AMV C8  H8C3 SING N N 25 
AMV C9  C10  SING N N 26 
AMV C9  C11  SING N N 27 
AMV C9  O3   SING N N 28 
AMV C9  H9   SING N N 29 
AMV C10 O11  DOUB N N 30 
AMV C10 OXT  SING N N 31 
AMV C11 H111 SING N N 32 
AMV C11 H112 SING N N 33 
AMV C11 H113 SING N N 34 
AMV O1  C12  SING N N 35 
AMV O4  HB   SING N N 36 
AMV O6  H6   SING N N 37 
AMV N2  HA   SING N N 38 
AMV C12 H121 SING N N 39 
AMV C12 H122 SING N N 40 
AMV C12 H123 SING N N 41 
AMV OXT HX   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 
AMV SMILES           ACDLabs              10.04 O=C(O)C(OC1C(O)C(OC(OC)C1NC(=O)C)CO)C                                                                                                                           
AMV InChI            InChI                1.02b InChI=1/C12H21NO8/c1-5(11(17)18)20-10-8(13-6(2)15)12(19-3)21-7(4-14)9(10)16/h5,7-10,12,14,16H,4H2,1-3H3,(H,13,15)(H,17,18)/t5-,7-,8-,9-,10-,12-/m1/s1/f/h13,17H 
AMV InChIKey         InChI                1.02b UXEQYDNCHCKBIL-IHQZHAJYDS                                                                                                                                       
AMV SMILES_CANONICAL CACTVS               3.341 CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@H](C)C(O)=O)[C@H]1NC(C)=O                                                                                                 
AMV SMILES           CACTVS               3.341 CO[CH]1O[CH](CO)[CH](O)[CH](O[CH](C)C(O)=O)[CH]1NC(C)=O                                                                                                         
AMV SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[C@H](C(=O)O)O[C@@H]1[C@H]([C@@H](O[C@@H]([C@H]1O)CO)OC)NC(=O)C                                                                                                
AMV SMILES           "OpenEye OEToolkits" 1.5.0 CC(C(=O)O)OC1C(C(OC(C1O)CO)OC)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 
AMV "SYSTEMATIC NAME" ACDLabs              10.04 "methyl 2-(acetylamino)-3-O-[(1R)-1-carboxyethyl]-2-deoxy-beta-D-glucopyranoside"                        
AMV "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-methoxy-oxan-4-yl]oxypropanoic acid" 
# 
