data_TGG
# 
_chem_comp.id                                    TGG 
_chem_comp.name                                  "GAMMA-GLUTAMYL-S-(1,2-DICARBOXYETHYL)CYSTEINYLGLYCINE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H21 N3 O10 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2003-09-08 
_chem_comp.pdbx_modified_date                    2011-06-04 
_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                        423.396 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     TGG 
_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 
TGG OC1  OC1  O 0 1 N N N 40.211 46.028 14.318 7.583  -0.615 0.263  OC1  TGG 1  
TGG CO1  CO1  C 0 1 N N N 40.073 45.874 15.531 6.805  0.259  0.565  CO1  TGG 2  
TGG OT1  OT1  O 0 1 N N N 40.937 45.266 16.160 7.007  0.980  1.679  OT1  TGG 3  
TGG CA1  CA1  C 0 1 N N S 38.844 46.436 16.249 5.609  0.539  -0.307 CA1  TGG 4  
TGG NN1  NN1  N 0 1 N N N 38.085 47.284 15.318 5.846  -0.005 -1.651 NN1  TGG 5  
TGG CB1  CB1  C 0 1 N N N 37.958 45.282 16.723 4.369  -0.122 0.299  CB1  TGG 6  
TGG CG1  CG1  C 0 1 N N N 36.784 45.781 17.568 3.135  0.265  -0.517 CG1  TGG 7  
TGG CD1  CD1  C 0 1 N N N 35.909 44.618 18.041 1.913  -0.385 0.081  CD1  TGG 8  
TGG OE1  OE1  O 0 1 N N N 34.681 44.694 18.004 2.020  -1.089 1.063  OE1  TGG 9  
TGG NN2  NN2  N 0 1 N N N 36.582 43.565 18.497 0.703  -0.185 -0.476 NN2  TGG 10 
TGG CA2  CA2  C 0 1 N N R 35.930 42.341 18.984 -0.484 -0.817 0.104  CA2  TGG 11 
TGG CO2  CO2  C 0 1 N N N 35.847 42.357 20.513 -0.626 -2.216 -0.439 CO2  TGG 12 
TGG OC2  OC2  O 0 1 N N N 36.695 42.943 21.184 0.185  -2.642 -1.234 OC2  TGG 13 
TGG NN3  NN3  N 0 1 N N N 34.807 41.707 21.028 -1.653 -2.992 -0.043 NN3  TGG 14 
TGG CA3  CA3  C 0 1 N N N 34.570 41.614 22.477 -1.791 -4.352 -0.572 CA3  TGG 15 
TGG CO3  CO3  C 0 1 N N N 33.700 42.785 22.940 -3.012 -5.002 0.026  CO3  TGG 16 
TGG OC3  OC3  O 0 1 N N N 32.517 42.852 22.607 -3.697 -4.393 0.813  OC3  TGG 17 
TGG OT3  OT3  O 0 1 N N N 34.175 43.670 23.650 -3.338 -6.258 -0.316 OT3  TGG 18 
TGG CB2  CB2  C 0 1 N N N 36.746 41.134 18.516 -1.726 -0.001 -0.259 CB2  TGG 19 
TGG SG2  SG2  S 0 1 N N N 38.471 41.134 19.129 -1.556 1.682  0.396  SG2  TGG 20 
TGG CD2  CD2  C 0 1 N N R 39.381 40.816 17.574 -3.124 2.400  -0.168 CD2  TGG 21 
TGG CE2  CE2  C 0 1 N N N 39.451 42.115 16.767 -4.271 1.705  0.520  CE2  TGG 22 
TGG OE2  OE2  O 0 1 N N N 39.811 43.163 17.302 -5.001 0.976  -0.109 OE2  TGG 23 
TGG OF2  OF2  O 0 1 N N N 39.155 42.120 15.573 -4.481 1.895  1.832  OF2  TGG 24 
TGG CF2  CF2  C 0 1 N N N 40.802 40.327 17.866 -3.154 3.891  0.172  CF2  TGG 25 
TGG CH2  CH2  C 0 1 N N N 41.528 39.884 16.593 -2.084 4.606  -0.611 CH2  TGG 26 
TGG OI2  OI2  O 0 1 N N N 40.892 39.459 15.630 -1.370 3.987  -1.364 OI2  TGG 27 
TGG OJ2  OJ2  O 0 1 N N N 42.754 39.944 16.521 -1.923 5.932  -0.473 OJ2  TGG 28 
TGG HT1  HT1  H 0 1 N N N 41.626 44.990 15.567 7.775  0.801  2.239  HT1  TGG 29 
TGG HA1  HA1  H 0 1 N N N 39.164 47.032 17.116 5.452  1.615  -0.374 HA1  TGG 30 
TGG HN11 1HN1 H 0 0 N N N 38.612 47.411 14.478 6.723  0.378  -1.969 HN11 TGG 31 
TGG HN12 2HN1 H 0 0 N N N 37.913 48.173 15.741 5.985  -0.999 -1.542 HN12 TGG 32 
TGG HB11 1HB1 H 0 0 N N N 38.569 44.611 17.345 4.490  -1.205 0.284  HB11 TGG 33 
TGG HB12 2HB1 H 0 0 N N N 37.561 44.756 15.842 4.245  0.215  1.328  HB12 TGG 34 
TGG HG11 1HG1 H 0 0 N N N 36.169 46.452 16.950 3.013  1.348  -0.502 HG11 TGG 35 
TGG HG12 2HG1 H 0 0 N N N 37.178 46.311 18.448 3.259  -0.072 -1.546 HG12 TGG 36 
TGG HN2  HN2  H 0 1 N N N 37.581 43.608 18.509 0.617  0.378  -1.262 HN2  TGG 37 
TGG HA2  HA2  H 0 1 N N N 34.907 42.281 18.583 -0.381 -0.858 1.189  HA2  TGG 38 
TGG HN3  HN3  H 0 1 N N N 34.161 41.264 20.406 -2.302 -2.651 0.593  HN3  TGG 39 
TGG HA31 1HA3 H 0 0 N N N 35.535 41.649 23.004 -1.895 -4.311 -1.656 HA31 TGG 40 
TGG HA32 2HA3 H 0 0 N N N 34.056 40.668 22.702 -0.906 -4.933 -0.313 HA32 TGG 41 
TGG HT3  HT3  H 0 1 N N N 33.505 44.314 23.845 -4.122 -6.676 0.067  HT3  TGG 42 
TGG HB21 1HB2 H 0 0 N N N 36.791 41.178 17.418 -1.830 0.040  -1.343 HB21 TGG 43 
TGG HB22 2HB2 H 0 0 N N N 36.252 40.223 18.885 -2.610 -0.471 0.174  HB22 TGG 44 
TGG HD2  HD2  H 0 1 N N N 38.853 40.037 17.005 -3.216 2.271  -1.246 HD2  TGG 45 
TGG HF2  HF2  H 0 1 N N N 39.258 42.998 15.224 -5.217 1.449  2.274  HF2  TGG 46 
TGG HF21 1HF2 H 0 0 N N N 40.733 39.460 18.539 -4.130 4.303  -0.086 HF21 TGG 47 
TGG HF22 2HF2 H 0 0 N N N 41.369 41.149 18.326 -2.974 4.024  1.239  HF22 TGG 48 
TGG HJ2  HJ2  H 0 1 N N N 43.037 39.630 15.671 -1.236 6.391  -0.976 HJ2  TGG 49 
# 
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 
TGG OC1 CO1  DOUB N N 1  
TGG CO1 OT1  SING N N 2  
TGG CO1 CA1  SING N N 3  
TGG OT1 HT1  SING N N 4  
TGG CA1 NN1  SING N N 5  
TGG CA1 CB1  SING N N 6  
TGG CA1 HA1  SING N N 7  
TGG NN1 HN11 SING N N 8  
TGG NN1 HN12 SING N N 9  
TGG CB1 CG1  SING N N 10 
TGG CB1 HB11 SING N N 11 
TGG CB1 HB12 SING N N 12 
TGG CG1 CD1  SING N N 13 
TGG CG1 HG11 SING N N 14 
TGG CG1 HG12 SING N N 15 
TGG CD1 OE1  DOUB N N 16 
TGG CD1 NN2  SING N N 17 
TGG NN2 CA2  SING N N 18 
TGG NN2 HN2  SING N N 19 
TGG CA2 CO2  SING N N 20 
TGG CA2 CB2  SING N N 21 
TGG CA2 HA2  SING N N 22 
TGG CO2 OC2  DOUB N N 23 
TGG CO2 NN3  SING N N 24 
TGG NN3 CA3  SING N N 25 
TGG NN3 HN3  SING N N 26 
TGG CA3 CO3  SING N N 27 
TGG CA3 HA31 SING N N 28 
TGG CA3 HA32 SING N N 29 
TGG CO3 OC3  DOUB N N 30 
TGG CO3 OT3  SING N N 31 
TGG OT3 HT3  SING N N 32 
TGG CB2 SG2  SING N N 33 
TGG CB2 HB21 SING N N 34 
TGG CB2 HB22 SING N N 35 
TGG SG2 CD2  SING N N 36 
TGG CD2 CE2  SING N N 37 
TGG CD2 CF2  SING N N 38 
TGG CD2 HD2  SING N N 39 
TGG CE2 OE2  DOUB N N 40 
TGG CE2 OF2  SING N N 41 
TGG OF2 HF2  SING N N 42 
TGG CF2 CH2  SING N N 43 
TGG CF2 HF21 SING N N 44 
TGG CF2 HF22 SING N N 45 
TGG CH2 OI2  DOUB N N 46 
TGG CH2 OJ2  SING N N 47 
TGG OJ2 HJ2  SING N N 48 
# 
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 
TGG SMILES           ACDLabs              10.04 "O=C(O)C(SCC(NC(=O)CCC(C(=O)O)N)C(=O)NCC(=O)O)CC(=O)O"                                                                                                                                    
TGG SMILES_CANONICAL CACTVS               3.341 "N[C@@H](CCC(=O)N[C@@H](CS[C@H](CC(O)=O)C(O)=O)C(=O)NCC(O)=O)C(O)=O"                                                                                                                      
TGG SMILES           CACTVS               3.341 "N[CH](CCC(=O)N[CH](CS[CH](CC(O)=O)C(O)=O)C(=O)NCC(O)=O)C(O)=O"                                                                                                                           
TGG SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C(CC(=O)N[C@@H](CS[C@H](CC(=O)O)C(=O)O)C(=O)NCC(=O)O)[C@@H](C(=O)O)N"                                                                                                                    
TGG SMILES           "OpenEye OEToolkits" 1.5.0 "C(CC(=O)NC(CSC(CC(=O)O)C(=O)O)C(=O)NCC(=O)O)C(C(=O)O)N"                                                                                                                                  
TGG InChI            InChI                1.03  "InChI=1S/C14H21N3O10S/c15-6(13(24)25)1-2-9(18)17-7(12(23)16-4-11(21)22)5-28-8(14(26)27)3-10(19)20/h6-8H,1-5,15H2,(H,16,23)(H,17,18)(H,19,20)(H,21,22)(H,24,25)(H,26,27)/t6-,7-,8+/m0/s1" 
TGG InChIKey         InChI                1.03  PWCIUOASSAHGHI-BIIVOSGPSA-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 
TGG "SYSTEMATIC NAME" ACDLabs              10.04 "L-gamma-glutamyl-S-[(1R)-1,2-dicarboxyethyl]-L-cysteinylglycine"                                                             
TGG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R)-2-[(2R)-2-[[(4S)-4-amino-5-hydroxy-5-oxo-pentanoyl]amino]-3-(carboxymethylamino)-3-oxo-propyl]sulfanylbutanedioic acid" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
TGG "Create component"  2003-09-08 RCSB 
TGG "Modify descriptor" 2011-06-04 RCSB 
# 
