data_7GP
# 
_chem_comp.id                                    7GP 
_chem_comp.name                                  ETHYL-N-(BETA-D-GLUCOPYRANOSYL)OXAMATE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H17 N O8" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2006-01-25 
_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                        279.244 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     7GP 
_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        2F3S 
_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 
7GP C1   C1   C 0 1 N N R 33.487 22.826 27.747 -0.620 -0.297 -0.065 C1   7GP 1  
7GP C2   C2   C 0 1 N N R 33.784 23.031 26.244 -1.486 -1.529 0.208  C2   7GP 2  
7GP O2   O2   O 0 1 N N N 33.923 24.454 25.979 -0.895 -2.675 -0.408 O2   7GP 3  
7GP C3   C3   C 0 1 N N S 32.598 22.436 25.437 -2.884 -1.296 -0.377 C3   7GP 4  
7GP O3   O3   O 0 1 N N N 32.865 22.589 24.030 -3.749 -2.371 -0.003 O3   7GP 5  
7GP C4   C4   C 0 1 N N S 32.473 20.948 25.783 -3.433 0.023  0.178  C4   7GP 6  
7GP O4   O4   O 0 1 N N N 31.373 20.414 25.043 -4.671 0.336  -0.464 O4   7GP 7  
7GP C5   C5   C 0 1 N N R 32.210 20.809 27.341 -2.420 1.138  -0.091 C5   7GP 8  
7GP O5   O5   O 0 1 N N N 33.322 21.390 28.080 -1.191 0.844  0.571  O5   7GP 9  
7GP C6   C6   C 0 1 N N N 32.089 19.330 27.774 -2.975 2.465  0.431  C6   7GP 10 
7GP O6   O6   O 0 1 N N N 33.198 18.570 27.247 -2.088 3.526  0.071  O6   7GP 11 
7GP N1   N1   N 0 1 N N N 34.587 23.383 28.489 0.728  -0.524 0.460  N1   7GP 12 
7GP C7   C7   C 0 1 N N N 34.381 23.972 29.680 1.798  -0.023 -0.189 C7   7GP 13 
7GP O7   O7   O 0 1 N N N 33.259 24.068 30.208 1.644  0.615  -1.210 O7   7GP 14 
7GP C8   C8   C 0 1 N N N 35.539 24.536 30.380 3.173  -0.255 0.347  C8   7GP 15 
7GP O8   O8   O 0 1 N N N 35.309 25.482 31.148 3.327  -0.893 1.367  O8   7GP 16 
7GP C9   C9   C 0 1 N N N 37.937 24.590 30.843 5.578  0.020  0.220  C9   7GP 17 
7GP O9   O9   O 0 1 N N N 36.781 23.996 30.135 4.241  0.245  -0.301 O9   7GP 18 
7GP C10  C10  C 0 1 N N N 38.276 23.686 32.055 6.602  0.689  -0.699 C10  7GP 19 
7GP H1   H1   H 0 1 N N N 32.543 23.327 28.006 -0.566 -0.124 -1.140 H1   7GP 20 
7GP H2   H2   H 0 1 N N N 34.718 22.529 25.950 -1.563 -1.691 1.283  H2   7GP 21 
7GP HO2  HO2  H 0 1 N N N 33.953 24.928 26.802 -0.020 -2.785 -0.012 HO2  7GP 22 
7GP H3   H3   H 0 1 N N N 31.661 22.956 25.687 -2.822 -1.238 -1.464 H3   7GP 23 
7GP HO3  HO3  H 0 1 N N N 32.044 22.623 23.553 -3.366 -3.178 -0.372 HO3  7GP 24 
7GP H4   H4   H 0 1 N N N 33.392 20.400 25.526 -3.594 -0.072 1.252  H4   7GP 25 
7GP HO4  HO4  H 0 1 N N N 30.629 20.296 25.622 -5.279 -0.390 -0.269 HO4  7GP 26 
7GP H5   H5   H 0 1 N N N 31.266 21.330 27.557 -2.244 1.216  -1.164 H5   7GP 27 
7GP H61  1H6  H 0 1 N N N 31.148 18.915 27.384 -3.956 2.646  -0.009 H61  7GP 28 
7GP H62  2H6  H 0 1 N N N 32.097 19.271 28.872 -3.066 2.419  1.516  H62  7GP 29 
7GP HO6  HO6  H 0 1 N N N 33.057 18.403 26.322 -2.474 4.342  0.418  HO6  7GP 30 
7GP HN1  HN1  H 0 1 N N N 35.513 23.332 28.115 0.851  -1.034 1.276  HN1  7GP 31 
7GP H91  1H9  H 0 1 N N N 38.802 24.660 30.167 5.775  -1.051 0.265  H91  7GP 32 
7GP H92  2H9  H 0 1 N N N 37.684 25.603 31.190 5.654  0.447  1.220  H92  7GP 33 
7GP H101 1H10 H 0 0 N N N 37.480 23.770 32.809 6.405  1.760  -0.744 H101 7GP 34 
7GP H102 2H10 H 0 0 N N N 39.233 24.005 32.494 7.606  0.520  -0.308 H102 7GP 35 
7GP H103 3H10 H 0 0 N N N 38.356 22.641 31.722 6.526  0.263  -1.699 H103 7GP 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 
7GP C1  C2   SING N N 1  
7GP C1  O5   SING N N 2  
7GP C1  N1   SING N N 3  
7GP C1  H1   SING N N 4  
7GP C2  O2   SING N N 5  
7GP C2  C3   SING N N 6  
7GP C2  H2   SING N N 7  
7GP O2  HO2  SING N N 8  
7GP C3  O3   SING N N 9  
7GP C3  C4   SING N N 10 
7GP C3  H3   SING N N 11 
7GP O3  HO3  SING N N 12 
7GP C4  O4   SING N N 13 
7GP C4  C5   SING N N 14 
7GP C4  H4   SING N N 15 
7GP O4  HO4  SING N N 16 
7GP C5  O5   SING N N 17 
7GP C5  C6   SING N N 18 
7GP C5  H5   SING N N 19 
7GP C6  O6   SING N N 20 
7GP C6  H61  SING N N 21 
7GP C6  H62  SING N N 22 
7GP O6  HO6  SING N N 23 
7GP N1  C7   SING N N 24 
7GP N1  HN1  SING N N 25 
7GP C7  O7   DOUB N N 26 
7GP C7  C8   SING N N 27 
7GP C8  O8   DOUB N N 28 
7GP C8  O9   SING N N 29 
7GP C9  O9   SING N N 30 
7GP C9  C10  SING N N 31 
7GP C9  H91  SING N N 32 
7GP C9  H92  SING N N 33 
7GP C10 H101 SING N N 34 
7GP C10 H102 SING N N 35 
7GP C10 H103 SING N N 36 
# 
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 
7GP SMILES           ACDLabs              10.04 O=C(NC1OC(C(O)C(O)C1O)CO)C(=O)OCC                                                                                                   
7GP InChI            InChI                1.02b InChI=1/C10H17NO8/c1-2-18-10(17)8(16)11-9-7(15)6(14)5(13)4(3-12)19-9/h4-7,9,12-15H,2-3H2,1H3,(H,11,16)/t4-,5-,6+,7-,9-/m1/s1/f/h11H 
7GP InChIKey         InChI                1.02b TVQLSCFCYGZTNJ-GZVLBWBODT                                                                                                           
7GP SMILES_CANONICAL CACTVS               3.341 CCOC(=O)C(=O)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O                                                                             
7GP SMILES           CACTVS               3.341 CCOC(=O)C(=O)N[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O                                                                                    
7GP SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCOC(=O)C(=O)N[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O                                                                           
7GP SMILES           "OpenEye OEToolkits" 1.5.0 CCOC(=O)C(=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 
7GP "SYSTEMATIC NAME" ACDLabs              10.04 N-[ethoxy(oxo)acetyl]-beta-D-glucopyranosylamine                                               
7GP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "ethyl 2-oxo-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]ethanoate" 
# 
