data_REJ
# 
_chem_comp.id                                    REJ 
_chem_comp.name                                  "Tricarbonyl (L-serine) rhenium(I)" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C6 H6 N O6 Re" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    1 
_chem_comp.pdbx_initial_date                     2011-02-17 
_chem_comp.pdbx_modified_date                    2012-01-13 
_chem_comp.pdbx_ambiguous_flag                   Y 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        374.322 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     REJ 
_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        3QNG 
_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 
REJ RE  RE  RE 1 0 N N N 9.768  -9.279  -4.032 9.768  -9.279  -4.032 RE  REJ 1  
REJ OXT OXT O  0 1 N N N 11.772 -8.622  -3.622 11.772 -8.622  -3.622 OXT REJ 2  
REJ O   O   O  0 1 N N N 12.964 -6.819  -2.700 12.964 -6.819  -2.700 O   REJ 3  
REJ OG  OG  O  0 1 N N N 10.137 -7.524  -0.038 10.137 -7.524  -0.038 OG  REJ 4  
REJ N   N   N  0 1 N N N 9.500  -7.962  -2.317 9.500  -7.962  -2.317 N   REJ 5  
REJ C   C   C  0 1 N N N 11.914 -7.547  -2.865 11.914 -7.547  -2.865 C   REJ 6  
REJ CA  CA  C  0 1 N N S 10.556 -6.921  -2.401 10.556 -6.921  -2.401 CA  REJ 7  
REJ CB  CB  C  0 1 N N N 10.789 -6.647  -0.940 10.789 -6.647  -0.940 CB  REJ 8  
REJ C31 C31 C  0 1 N N N 9.452  -7.995  -5.427 9.452  -7.995  -5.427 C31 REJ 9  
REJ O31 O31 O  0 1 N N N 9.198  -7.512  -6.447 9.198  -7.512  -6.447 O31 REJ 10 
REJ C32 C32 C  0 1 N N N 10.185 -10.533 -5.458 10.185 -10.533 -5.458 C32 REJ 11 
REJ O32 O32 O  0 1 N N N 10.379 -11.153 -6.396 10.379 -11.153 -6.396 O32 REJ 12 
REJ C33 C33 C  0 1 N N N 7.919  -9.777  -4.120 7.919  -9.777  -4.120 C33 REJ 13 
REJ O33 O33 O  0 1 N N N 6.952  -10.210 -4.633 6.952  -10.210 -4.633 O33 REJ 14 
REJ HG  HG  H  0 1 N N N 10.344 -7.272  0.854  10.344 -7.272  0.854  HG  REJ 15 
REJ H   H   H  0 1 N N N 9.589  -8.479  -1.465 9.589  -8.479  -1.465 H   REJ 16 
REJ HA  HA  H  0 1 N N N 10.274 -6.089  -3.063 10.274 -6.089  -3.063 HA  REJ 17 
REJ HB2 HB2 H  0 1 N N N 10.424 -5.630  -0.733 10.424 -5.630  -0.733 HB2 REJ 18 
REJ HB3 HB3 H  0 1 N N N 11.871 -6.731  -0.757 11.870 -6.731  -0.757 HB3 REJ 19 
REJ H2  H2  H  0 1 N N N 8.594  -7.540  -2.342 8.594  -7.540  -2.342 H2  REJ 20 
# 
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 
REJ OXT C   SING N N 1  
REJ O   C   DOUB N N 2  
REJ OG  CB  SING N N 3  
REJ N   CA  SING N N 4  
REJ C   CA  SING N N 5  
REJ CA  CB  SING N N 6  
REJ C31 O31 TRIP N N 7  
REJ C32 O32 TRIP N N 8  
REJ C33 O33 TRIP N N 9  
REJ OG  HG  SING N N 10 
REJ N   H   SING N N 11 
REJ RE  N   SING N N 12 
REJ CA  HA  SING N N 13 
REJ CB  HB2 SING N N 14 
REJ CB  HB3 SING N N 15 
REJ RE  C31 SING N N 16 
REJ RE  C32 SING N N 17 
REJ RE  C33 SING N N 18 
REJ RE  OXT SING N N 19 
REJ N   H2  SING N N 20 
# 
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 
REJ InChI            InChI                1.02  "InChI=1S/C3H7NO3.3CO.Re/c4-2(1-5)3(6)7;3*1-2;/h2,5H,1,4H2,(H,6,7);;;;/q;;;;+2/p-1/t2-;;;;/m0..../s1" 
REJ InChIKey         InChI                1.02  QKENEJKDFPJRFD-AIDJSRAFSA-M                                                                           
REJ SMILES_CANONICAL CACTVS               3.370 "N1|[Re+](|[C-]#[O+])(|[C-]#[O+])(|[C-]#[O+])OC(=O)[C@@H]1CO"                                         
REJ SMILES           CACTVS               3.370 "N1|[Re+](|[C-]#[O+])(|[C-]#[O+])(|[C-]#[O+])OC(=O)[CH]1CO"                                           
REJ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "C([C@H]1C(=O)O[Re+]([NH2]1)(C#O)(C#O)C#O)O"                                                          
REJ SMILES           "OpenEye OEToolkits" 1.7.0 "C(C1C(=O)O[Re+]([NH2]1)(C#O)(C#O)C#O)O"                                                              
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
REJ "Create component" 2011-02-17 PDBJ 
#