data_GEM
# 
_chem_comp.id                                    GEM 
_chem_comp.name                                  "(2-GUANIDINOETHYLMERCAPTO)SUCCINIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C7 H13 N3 O4 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "2-GUANIDINOETHYLTHIO)SUCCINIC ACID; GUANIDINOETHYL MERCAPTOSUCCINIC ACID; GEMSA" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2001-02-12 
_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                        235.261 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     GEM 
_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        1H8L 
_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 
GEM C8   C8   C 0 1 N N S 7.010  32.256 20.766 -0.546 0.368  -1.805 C8   GEM 1  
GEM S7   S7   S 0 1 N N N 7.536  33.222 19.333 0.462  -0.445 -0.537 S7   GEM 2  
GEM C6   C6   C 0 1 N N N 9.318  33.225 19.550 -0.240 0.307  0.955  C6   GEM 3  
GEM C5   C5   C 0 1 N N N 9.974  32.223 18.611 0.475  -0.243 2.190  C5   GEM 4  
GEM N3   N3   N 0 1 N N N 10.142 30.916 19.230 -0.092 0.364  3.396  N3   GEM 5  
GEM C1   C1   C 0 1 N N N 10.299 29.781 18.556 0.395  0.019  4.634  C1   GEM 6  
GEM N4   N4   N 0 1 N N N 10.299 29.775 17.232 -0.137 0.590  5.766  N4   GEM 7  
GEM N2   N2   N 0 1 N N N 10.484 28.650 19.214 1.362  -0.847 4.736  N2   GEM 8  
GEM C9   C9   C 0 1 N N N 5.525  31.902 20.656 -1.999 0.038  -1.579 C9   GEM 9  
GEM O14  O14  O 0 1 N N N 4.987  31.771 19.546 -2.410 -1.238 -1.609 O14  GEM 10 
GEM O15  O15  O 0 1 N N N 4.889  31.788 21.714 -2.795 0.924  -1.372 O15  GEM 11 
GEM C10  C10  C 0 1 N N N 7.294  32.938 22.123 -0.121 -0.124 -3.190 C10  GEM 12 
GEM C11  C11  C 0 1 N N N 6.348  34.076 22.423 1.331  0.205  -3.416 C11  GEM 13 
GEM O12  O12  O 0 1 N N N 6.852  35.111 22.866 1.962  0.776  -2.558 O12  GEM 14 
GEM O13  O13  O 0 1 N N N 5.110  33.924 22.349 1.925  -0.135 -4.571 O13  GEM 15 
GEM HC8  8HC  H 0 1 N N N 7.582  31.299 20.749 -0.405 1.447  -1.745 HC8  GEM 16 
GEM HC61 1HC6 H 0 0 N N N 9.606  33.046 20.612 -1.302 0.071  1.016  HC61 GEM 17 
GEM HC62 2HC6 H 0 0 N N N 9.748  34.247 19.430 -0.110 1.388  0.913  HC62 GEM 18 
GEM HC51 1HC5 H 0 0 N N N 10.943 32.612 18.220 1.537  -0.007 2.130  HC51 GEM 19 
GEM HC52 2HC5 H 0 0 N N N 9.414  32.145 17.650 0.345  -1.325 2.233  HC52 GEM 20 
GEM HN3  3HN  H 0 1 N N N 10.139 30.868 20.249 -0.812 1.009  3.320  HN3  GEM 21 
GEM HN41 1HN4 H 0 0 N N N 10.429 28.833 16.673 0.206  0.347  6.640  HN41 GEM 22 
GEM HN42 2HN4 H 0 0 N N N 10.145 30.719 16.683 -0.855 1.239  5.690  HN42 GEM 23 
GEM HN21 1HN2 H 0 0 N N N 9.799  28.089 18.706 1.738  -1.250 3.937  HN21 GEM 24 
GEM HO41 1HO4 H 0 0 N N N 4.065  31.551 19.477 -3.342 -1.450 -1.464 HO41 GEM 25 
GEM H101 1H10 H 0 0 N N N 8.355  33.276 22.184 -0.262 -1.203 -3.250 H101 GEM 26 
GEM H102 2H10 H 0 0 N N N 7.293  32.191 22.951 -0.727 0.364  -3.952 H102 GEM 27 
GEM HO31 1HO3 H 0 0 N N N 4.514  34.640 22.537 2.857  0.076  -4.716 HO31 GEM 28 
# 
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 
GEM C8  S7   SING N N 1  
GEM C8  C9   SING N N 2  
GEM C8  C10  SING N N 3  
GEM C8  HC8  SING N N 4  
GEM S7  C6   SING N N 5  
GEM C6  C5   SING N N 6  
GEM C6  HC61 SING N N 7  
GEM C6  HC62 SING N N 8  
GEM C5  N3   SING N N 9  
GEM C5  HC51 SING N N 10 
GEM C5  HC52 SING N N 11 
GEM N3  C1   SING N N 12 
GEM N3  HN3  SING N N 13 
GEM C1  N4   SING N N 14 
GEM C1  N2   DOUB N N 15 
GEM N4  HN41 SING N N 16 
GEM N4  HN42 SING N N 17 
GEM N2  HN21 SING N N 18 
GEM C9  O14  SING N N 19 
GEM C9  O15  DOUB N N 20 
GEM O14 HO41 SING N N 21 
GEM C10 C11  SING N N 22 
GEM C10 H101 SING N N 23 
GEM C10 H102 SING N N 24 
GEM C11 O12  DOUB N N 25 
GEM C11 O13  SING N N 26 
GEM O13 HO31 SING N N 27 
# 
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 
GEM SMILES           ACDLabs              10.04 O=C(O)C(SCCNC(=[N@H])N)CC(=O)O                                                                                                     
GEM InChI            InChI                1.02b InChI=1/C7H13N3O4S/c8-7(9)10-1-2-15-4(6(13)14)3-5(11)12/h4H,1-3H2,(H,11,12)(H,13,14)(H4,8,9,10)/t4-/m0/s1/f/h8,10-11,13H,9H2/b8-7+ 
GEM InChIKey         InChI                1.02b VKVCLXDFOQQABP-LEDWMODQDB                                                                                                          
GEM SMILES_CANONICAL CACTVS               3.341 NC(=N)NCCS[C@@H](CC(O)=O)C(O)=O                                                                                                    
GEM SMILES           CACTVS               3.341 NC(=N)NCCS[CH](CC(O)=O)C(O)=O                                                                                                      
GEM SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C(CS[C@@H](CC(=O)O)C(=O)O)NC(=N)N                                                                                                  
GEM SMILES           "OpenEye OEToolkits" 1.5.0 C(CSC(CC(=O)O)C(=O)O)NC(=N)N                                                                                                       
# 
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 
GEM "SYSTEMATIC NAME" ACDLabs              10.04 "(2S)-2-[(2-carbamimidamidoethyl)sulfanyl]butanedioic acid" 
GEM "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-(2-carbamimidamidoethylsulfanyl)butanedioic acid"   
# 
