data_GB7
# 
_chem_comp.id                                    GB7 
_chem_comp.name                                  (3R,4R,5R)-3,4-dihydroxy-5-({[(1R)-2-hydroxy-1-phenylethyl]amino}methyl)-1-methylpyrrolidin-2-one 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H20 N2 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2008-06-11 
_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                        280.320 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     GB7 
_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        3DDG 
_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 
GB7 C11 C11 C 0 1 Y N N 29.692 67.798 12.808 -4.074 1.159  -0.632 C11 GB7 1  
GB7 C12 C12 C 0 1 Y N N 29.471 69.124 13.124 -5.277 1.065  0.041  C12 GB7 2  
GB7 C13 C13 C 0 1 Y N N 28.352 69.856 12.739 -5.418 0.167  1.083  C13 GB7 3  
GB7 C14 C14 C 0 1 Y N N 27.365 69.110 12.115 -4.355 -0.637 1.451  C14 GB7 4  
GB7 C15 C15 C 0 1 Y N N 27.531 67.761 11.803 -3.152 -0.544 0.776  C15 GB7 5  
GB7 C10 C10 C 0 1 Y N N 28.678 67.094 12.173 -3.011 0.355  -0.265 C10 GB7 6  
GB7 C8  C8  C 0 1 N N R 28.940 65.619 11.888 -1.699 0.458  -1.000 C8  GB7 7  
GB7 C9  C9  C 0 1 N N N 29.111 65.009 13.283 -1.595 -0.681 -2.017 C9  GB7 8  
GB7 O9  O9  O 0 1 N N N 29.302 63.605 13.227 -1.779 -1.932 -1.352 O9  GB7 9  
GB7 N7  N7  N 0 1 N N N 30.160 65.427 11.082 -0.591 0.361  -0.040 N7  GB7 10 
GB7 C6  C6  C 0 1 N N N 30.082 66.118 9.769  0.614  1.020  -0.560 C6  GB7 11 
GB7 C5  C5  C 0 1 N N R 31.178 65.723 8.759  1.744  0.898  0.465  C5  GB7 12 
GB7 N1  N1  N 0 1 N N N 30.875 66.399 7.481  1.987  -0.513 0.788  N1  GB7 13 
GB7 C1  C1  C 0 1 N N N 29.547 66.259 6.852  1.151  -1.310 1.689  C1  GB7 14 
GB7 C2  C2  C 0 1 N N N 31.915 66.995 6.903  3.074  -0.979 0.150  C2  GB7 15 
GB7 O2  O2  O 0 1 N N N 31.909 67.585 5.829  3.495  -2.114 0.234  O2  GB7 16 
GB7 C3  C3  C 0 1 N N R 33.155 66.744 7.753  3.696  0.116  -0.687 C3  GB7 17 
GB7 O3  O3  O 0 1 N N N 34.115 66.008 7.012  5.115  0.133  -0.514 O3  GB7 18 
GB7 C4  C4  C 0 1 N N R 32.605 66.179 9.062  3.069  1.418  -0.136 C4  GB7 19 
GB7 O4  O4  O 0 1 N N N 33.432 65.217 9.669  3.896  1.996  0.875  O4  GB7 20 
GB7 H11 H11 H 0 1 N N N 30.630 67.321 13.049 -3.966 1.857  -1.449 H11 GB7 21 
GB7 H12 H12 H 0 1 N N N 30.222 69.630 13.713 -6.108 1.693  -0.245 H12 GB7 22 
GB7 H13 H13 H 0 1 N N N 28.260 70.918 12.912 -6.357 0.094  1.610  H13 GB7 23 
GB7 H14 H14 H 0 1 N N N 26.432 69.591 11.861 -4.464 -1.338 2.265  H14 GB7 24 
GB7 H15 H15 H 0 1 N N N 26.754 67.235 11.267 -2.321 -1.171 1.063  H15 GB7 25 
GB7 H8  H8  H 0 1 N N N 28.130 65.155 11.306 -1.648 1.414  -1.519 H8  GB7 26 
GB7 H9  H9  H 0 1 N N N 29.990 65.465 13.761 -2.363 -0.558 -2.780 H9  GB7 27 
GB7 H9A H9A H 0 1 N N N 28.194 65.207 13.857 -0.611 -0.660 -2.485 H9A GB7 28 
GB7 HO9 HO9 H 0 1 N N N 29.345 63.327 12.320 -1.725 -2.700 -1.937 HO9 GB7 29 
GB7 HN7 HN7 H 0 1 N N N 30.938 65.796 11.590 -0.855 0.742  0.856  HN7 GB7 30 
GB7 H6  H6  H 0 1 N N N 29.109 65.872 9.319  0.916  0.543  -1.492 H6  GB7 31 
GB7 H6A H6A H 0 1 N N N 30.220 67.190 9.973  0.402  2.073  -0.743 H6A GB7 32 
GB7 H5  H5  H 0 1 N N N 31.159 64.623 8.772  1.494  1.454  1.369  H5  GB7 33 
GB7 H1  H1  H 0 1 N N N 28.773 66.224 7.633  0.357  -1.791 1.118  H1  GB7 34 
GB7 H1A H1A H 0 1 N N N 29.362 67.118 6.191  1.763  -2.072 2.173  H1A GB7 35 
GB7 H1B H1B H 0 1 N N N 29.516 65.330 6.264  0.712  -0.661 2.447  H1B GB7 36 
GB7 H3  H3  H 0 1 N N N 33.758 67.623 8.024  3.443  -0.016 -1.738 H3  GB7 37 
GB7 HO3 HO3 H 0 1 N N N 33.782 65.843 6.137  5.554  -0.683 -0.789 HO3 GB7 38 
GB7 H4  H4  H 0 1 N N N 32.587 66.950 9.846  2.880  2.130  -0.939 H4  GB7 39 
GB7 HO4 HO4 H 0 1 N N N 33.618 64.522 9.049  4.739  2.337  0.546  HO4 GB7 40 
# 
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 
GB7 C11 C12 DOUB Y N 1  
GB7 C11 C10 SING Y N 2  
GB7 C12 C13 SING N N 3  
GB7 C13 C14 DOUB Y N 4  
GB7 C14 C15 SING N N 5  
GB7 C15 C10 DOUB Y N 6  
GB7 C10 C8  SING N N 7  
GB7 C8  C9  SING Y N 8  
GB7 C8  N7  SING N N 9  
GB7 C9  O9  SING Y N 10 
GB7 N7  C6  SING N N 11 
GB7 C6  C5  SING N N 12 
GB7 C5  N1  SING N N 13 
GB7 C5  C4  SING N N 14 
GB7 N1  C1  SING N N 15 
GB7 N1  C2  SING N N 16 
GB7 C2  O2  DOUB N N 17 
GB7 C2  C3  SING N N 18 
GB7 C3  O3  SING N N 19 
GB7 C3  C4  SING N N 20 
GB7 C4  O4  SING N N 21 
GB7 C11 H11 SING N N 22 
GB7 C12 H12 SING N N 23 
GB7 C13 H13 SING N N 24 
GB7 C14 H14 SING N N 25 
GB7 C15 H15 SING N N 26 
GB7 C8  H8  SING N N 27 
GB7 C9  H9  SING N N 28 
GB7 C9  H9A SING N N 29 
GB7 O9  HO9 SING N N 30 
GB7 N7  HN7 SING N N 31 
GB7 C6  H6  SING N N 32 
GB7 C6  H6A SING N N 33 
GB7 C5  H5  SING N N 34 
GB7 C1  H1  SING N N 35 
GB7 C1  H1A SING N N 36 
GB7 C1  H1B SING N N 37 
GB7 C3  H3  SING N N 38 
GB7 O3  HO3 SING N N 39 
GB7 C4  H4  SING N N 40 
GB7 O4  HO4 SING N N 41 
# 
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 
GB7 SMILES           ACDLabs              10.04 O=C2N(C)C(CNC(c1ccccc1)CO)C(O)C2O                                                                                                 
GB7 InChI            InChI                1.02b InChI=1/C14H20N2O4/c1-16-11(12(18)13(19)14(16)20)7-15-10(8-17)9-5-3-2-4-6-9/h2-6,10-13,15,17-19H,7-8H2,1H3/t10-,11+,12+,13+/m0/s1 
GB7 InChIKey         InChI                1.02b DNDCXXSXVWBCJF-UMSGYPCIBN                                                                                                         
GB7 SMILES_CANONICAL CACTVS               3.341 CN1[C@H](CN[C@@H](CO)c2ccccc2)[C@@H](O)[C@@H](O)C1=O                                                                              
GB7 SMILES           CACTVS               3.341 CN1[CH](CN[CH](CO)c2ccccc2)[CH](O)[CH](O)C1=O                                                                                     
GB7 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CN1[C@@H]([C@H]([C@H](C1=O)O)O)CN[C@@H](CO)c2ccccc2                                                                               
GB7 SMILES           "OpenEye OEToolkits" 1.5.0 CN1C(C(C(C1=O)O)O)CNC(CO)c2ccccc2                                                                                                 
# 
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 
GB7 "SYSTEMATIC NAME" ACDLabs              10.04 (3R,4R,5R)-3,4-dihydroxy-5-({[(1R)-2-hydroxy-1-phenylethyl]amino}methyl)-1-methylpyrrolidin-2-one   
GB7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (3R,4R,5R)-3,4-dihydroxy-5-[[[(1R)-2-hydroxy-1-phenyl-ethyl]amino]methyl]-1-methyl-pyrrolidin-2-one 
# 
