data_3GC
# 
_chem_comp.id                                    3GC 
_chem_comp.name                                  GAMMA-GLUTAMYLCYSTEINE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H14 N2 O5 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2002-07-01 
_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                        250.272 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     3GC 
_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        1M0W 
_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 
3GC N1   N1   N 0 1 N N N -1.132 -10.934 -3.356 0.589  1.735  3.536  N1   3GC 1  
3GC CA1  CA1  C 0 1 N N S -1.414 -9.763  -4.209 -0.342 0.601  3.473  CA1  3GC 2  
3GC C1   C1   C 0 1 N N N -0.124 -9.063  -4.728 -0.148 -0.276 4.683  C1   3GC 3  
3GC O11  O11  O 0 1 N N N 0.971  -9.456  -4.325 0.938  -0.351 5.206  O11  3GC 4  
3GC O12  O12  O 0 1 N N N -0.276 -8.070  -5.564 -1.182 -0.973 5.178  O12  3GC 5  
3GC CB1  CB1  C 0 1 N N N -2.320 -8.762  -3.419 -0.071 -0.210 2.205  CB1  3GC 6  
3GC CG1  CG1  C 0 1 N N N -1.580 -8.117  -2.210 -0.268 0.680  0.977  CG1  3GC 7  
3GC CD1  CD1  C 0 1 N N N -2.528 -7.146  -1.454 -0.001 -0.119 -0.271 CD1  3GC 8  
3GC OE1  OE1  O 0 1 N N N -3.739 -7.408  -1.298 0.314  -1.287 -0.188 OE1  3GC 9  
3GC N2   N2   N 0 1 N N N -1.916 -6.042  -0.982 -0.114 0.463  -1.481 N2   3GC 10 
3GC CA2  CA2  C 0 1 N N R -2.670 -5.039  -0.213 0.144  -0.314 -2.696 CA2  3GC 11 
3GC C2   C2   C 0 1 N N N -2.637 -3.655  -0.900 1.603  -0.205 -3.060 C2   3GC 12 
3GC O2   O2   O 0 1 N N N -1.908 -3.413  -1.865 2.151  -1.117 -3.633 O2   3GC 13 
3GC CB2  CB2  C 0 1 N N N -2.052 -4.943  1.198  -0.709 0.230  -3.842 CB2  3GC 14 
3GC SG2  SG2  S 0 1 N N N -1.940 -6.581  1.998  -2.464 0.100  -3.404 SG2  3GC 15 
3GC O3   O3   O 0 1 N Y N -3.626 -2.794  -0.533 2.292  0.902  -2.747 O3   3GC 16 
3GC H11  1H1  H 0 1 N N N -0.519 -10.681 -2.581 1.519  1.346  3.552  H11  3GC 17 
3GC H22  2H2  H 0 1 N N N -1.977 -11.393 -3.016 0.498  2.234  2.664  H22  3GC 18 
3GC HA1  HA1  H 0 1 N N N -1.949 -10.122 -5.119 -1.366 0.973  3.454  HA1  3GC 19 
3GC H12  H12  H 0 1 N N N 0.511  -7.643  -5.881 -1.057 -1.537 5.954  H12  3GC 20 
3GC HB11 1HB1 H 0 0 N N N -3.269 -9.249  -3.095 0.953  -0.582 2.223  HB11 3GC 21 
3GC HB12 2HB1 H 0 0 N N N -2.741 -7.982  -4.095 -0.762 -1.052 2.158  HB12 3GC 22 
3GC HG11 1HG1 H 0 0 N N N -0.633 -7.616  -2.521 -1.292 1.052  0.958  HG11 3GC 23 
3GC HG12 2HG1 H 0 0 N N N -1.144 -8.886  -1.530 0.422  1.522  1.024  HG12 3GC 24 
3GC H2   H2   H 0 1 N N N -0.922 -5.968  -1.198 -0.367 1.397  -1.548 H2   3GC 25 
3GC HA2  HA2  H 0 1 N N N -3.738 -5.355  -0.153 -0.109 -1.359 -2.519 HA2  3GC 26 
3GC HB21 1HB2 H 0 0 N N N -2.606 -4.216  1.836  -0.455 1.276  -4.019 HB21 3GC 27 
3GC HB22 2HB2 H 0 0 N N N -1.061 -4.433  1.174  -0.516 -0.347 -4.746 HB22 3GC 28 
3GC HG2  HG2  H 0 1 N N N -1.560 -6.522  2.867  -3.021 0.617  -4.514 HG2  3GC 29 
3GC H3   H3   H 0 1 N N N -3.606 -1.943  -0.955 3.227  0.972  -2.981 H3   3GC 30 
# 
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 
3GC N1  CA1  SING N N 1  
3GC N1  H11  SING N N 2  
3GC N1  H22  SING N N 3  
3GC CA1 C1   SING N N 4  
3GC CA1 CB1  SING N N 5  
3GC CA1 HA1  SING N N 6  
3GC C1  O11  DOUB N N 7  
3GC C1  O12  SING N N 8  
3GC O12 H12  SING N N 9  
3GC CB1 CG1  SING N N 10 
3GC CB1 HB11 SING N N 11 
3GC CB1 HB12 SING N N 12 
3GC CG1 CD1  SING N N 13 
3GC CG1 HG11 SING N N 14 
3GC CG1 HG12 SING N N 15 
3GC CD1 OE1  DOUB N N 16 
3GC CD1 N2   SING N N 17 
3GC N2  CA2  SING N N 18 
3GC N2  H2   SING N N 19 
3GC CA2 C2   SING N N 20 
3GC CA2 CB2  SING N N 21 
3GC CA2 HA2  SING N N 22 
3GC C2  O2   DOUB N N 23 
3GC C2  O3   SING N N 24 
3GC CB2 SG2  SING N N 25 
3GC CB2 HB21 SING N N 26 
3GC CB2 HB22 SING N N 27 
3GC SG2 HG2  SING N N 28 
3GC O3  H3   SING N N 29 
# 
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 
3GC SMILES           ACDLabs              10.04 O=C(O)C(NC(=O)CCC(C(=O)O)N)CS                                                                                                     
3GC InChI            InChI                1.02b InChI=1/C8H14N2O5S/c9-4(7(12)13)1-2-6(11)10-5(3-16)8(14)15/h4-5,16H,1-3,9H2,(H,10,11)(H,12,13)(H,14,15)/t4-,5-/m0/s1/f/h10,12,14H 
3GC InChIKey         InChI                1.02b RITKHVBHSGLULN-YDMOGNLRDR                                                                                                         
3GC SMILES_CANONICAL CACTVS               3.341 N[C@@H](CCC(=O)N[C@@H](CS)C(O)=O)C(O)=O                                                                                           
3GC SMILES           CACTVS               3.341 N[CH](CCC(=O)N[CH](CS)C(O)=O)C(O)=O                                                                                               
3GC SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C(CC(=O)N[C@@H](CS)C(=O)O)[C@@H](C(=O)O)N                                                                                         
3GC SMILES           "OpenEye OEToolkits" 1.5.0 C(CC(=O)NC(CS)C(=O)O)C(C(=O)O)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 
3GC "SYSTEMATIC NAME" ACDLabs              10.04 L-gamma-glutamyl-L-cysteine                                                                
3GC "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-amino-5-[[(2R)-1-hydroxy-1-oxo-3-sulfanyl-propan-2-yl]amino]-5-oxo-pentanoic acid" 
# 
