data_IBG
# 
_chem_comp.id                                    IBG 
_chem_comp.name                                  "GAMMA-GLUTAMYL[S-(2-IODOBENZYL)CYSTEINYL]GLYCINE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H22 I N3 O6 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2002-08-06 
_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                        523.343 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     IBG 
_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        1M9B 
_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 
IBG N1   N1   N 0 1 N N N 76.974 60.763 -5.895  2.418  -1.235 6.132  N1   IBG 1  
IBG CA1  CA1  C 0 1 N N S 75.980 60.040 -6.661  3.215  -0.353 5.269  CA1  IBG 2  
IBG C1   C1   C 0 1 N N N 74.640 60.367 -6.021  4.069  0.547  6.123  C1   IBG 3  
IBG O11  O11  O 0 1 N N N 73.680 60.502 -6.754  3.688  0.878  7.221  O11  IBG 4  
IBG O12  O12  O 0 1 N N N 74.572 60.487 -4.789  5.253  0.982  5.664  O12  IBG 5  
IBG CB1  CB1  C 0 1 N N N 76.326 58.544 -6.638  2.279  0.497  4.408  CB1  IBG 6  
IBG CG1  CG1  C 0 1 N N N 75.299 57.734 -7.413  1.412  -0.417 3.540  CG1  IBG 7  
IBG CD1  CD1  C 0 1 N N N 75.535 56.236 -7.353  0.490  0.420  2.692  CD1  IBG 8  
IBG OE1  OE1  O 0 1 N N N 76.497 55.712 -6.738  0.524  1.630  2.773  OE1  IBG 9  
IBG N2   N2   N 0 1 N N N 74.603 55.567 -7.998  -0.370 -0.174 1.843  N2   IBG 10 
IBG CA2  CA2  C 0 1 N N R 74.588 54.113 -8.052  -1.266 0.640  1.018  CA2  IBG 11 
IBG C2   C2   C 0 1 N N N 74.168 53.658 -9.436  -2.555 0.878  1.761  C2   IBG 12 
IBG O2   O2   O 0 1 N N N 73.832 52.462 -9.616  -3.187 1.896  1.570  O2   IBG 13 
IBG CB2  CB2  C 0 1 N N N 73.598 53.524 -7.052  -1.561 -0.092 -0.291 CB2  IBG 14 
IBG SG2  SG2  S 0 1 N N N 73.823 53.941 -5.286  -0.009 -0.379 -1.185 SG2  IBG 15 
IBG N3   N3   N 0 1 N N N 74.193 54.594 -10.405 -3.007 -0.039 2.639  N3   IBG 16 
IBG CA3  CA3  C 0 1 N N N 73.666 54.339 -11.733 -4.260 0.192  3.361  CA3  IBG 17 
IBG C3   C3   C 0 1 N N N 74.728 54.330 -12.806 -4.538 -0.975 4.273  C3   IBG 18 
IBG O31  O31  O 0 1 N N N 74.336 54.146 -13.963 -5.641 -0.981 5.038  O31  IBG 19 
IBG O32  O32  O 0 1 N N N 75.904 54.514 -12.482 -3.768 -1.905 4.315  O32  IBG 20 
IBG CS   CS   C 0 1 N N N 75.420 53.030 -5.031  -0.644 -1.237 -2.652 CS   IBG 21 
IBG C1S  C1S  C 0 1 Y N N 76.059 53.529 -3.721  0.501  -1.584 -3.567 C1S  IBG 22 
IBG C2S  C2S  C 0 1 Y N N 75.543 53.216 -2.436  0.895  -0.695 -4.549 C2S  IBG 23 
IBG C3S  C3S  C 0 1 Y N N 76.189 53.711 -1.258  1.950  -1.012 -5.386 C3S  IBG 24 
IBG I2S  I2S  I 0 1 N N N 73.786 51.996 -2.153  -0.095 1.138  -4.761 I2S  IBG 25 
IBG C4S  C4S  C 0 1 Y N N 77.333 54.503 -1.334  2.603  -2.222 -5.246 C4S  IBG 26 
IBG C5S  C5S  C 0 1 Y N N 77.843 54.812 -2.613  2.206  -3.113 -4.266 C5S  IBG 27 
IBG C6S  C6S  C 0 1 Y N N 77.222 54.335 -3.798  1.155  -2.794 -3.427 C6S  IBG 28 
IBG HN11 1HN1 H 0 0 N N N 76.941 60.565 -4.895  1.845  -0.637 6.708  HN11 IBG 29 
IBG HN12 2HN1 H 0 0 N N N 77.873 60.544 -6.324  1.790  -1.743 5.527  HN12 IBG 30 
IBG HA1C CHA1 H 0 0 N N N 75.946 60.330 -7.737  3.854  -0.956 4.624  HA1C IBG 31 
IBG H12  H12  H 0 1 N N N 73.735 60.691 -4.389  5.801  1.560  6.212  H12  IBG 32 
IBG HCB1 1HCB H 0 0 N N N 76.446 58.166 -5.596  1.640  1.100  5.052  HCB1 IBG 33 
IBG HCB2 2HCB H 0 0 N N N 77.361 58.356 -7.007  2.870  1.152  3.767  HCB2 IBG 34 
IBG HCG1 1HCG H 0 0 N N N 75.240 58.082 -8.471  2.051  -1.020 2.896  HCG1 IBG 35 
IBG HCG2 2HCG H 0 0 N N N 74.266 57.984 -7.077  0.821  -1.071 4.181  HCG2 IBG 36 
IBG HN2  HN2  H 0 1 N N N 73.907 56.163 -8.446  -0.397 -1.141 1.779  HN2  IBG 37 
IBG HA2C CHA2 H 0 0 N N N 75.617 53.761 -7.805  -0.790 1.596  0.801  HA2C IBG 38 
IBG HB21 1HB2 H 0 0 N N N 73.575 52.415 -7.167  -2.036 -1.048 -0.073 HB21 IBG 39 
IBG HB22 2HB2 H 0 0 N N N 72.561 53.789 -7.363  -2.227 0.513  -0.905 HB22 IBG 40 
IBG HN3  HN3  H 0 1 N N N 74.607 55.487 -10.136 -2.502 -0.853 2.792  HN3  IBG 41 
IBG HC31 1HC3 H 0 0 N N N 72.856 55.064 -11.983 -4.175 1.103  3.954  HC31 IBG 42 
IBG HC32 2HC3 H 0 0 N N N 73.078 53.392 -11.750 -5.077 0.298  2.647  HC32 IBG 43 
IBG H31  H31  H 0 1 N N N 75.004 54.140 -14.638 -5.819 -1.730 5.623  H31  IBG 44 
IBG HCS1 1HCS H 0 0 N N N 76.108 53.117 -5.904  -1.154 -2.150 -2.346 HCS1 IBG 45 
IBG HCS2 2HCS H 0 0 N N N 75.290 51.923 -5.050  -1.345 -0.588 -3.177 HCS2 IBG 46 
IBG H3S  H3S  H 0 1 N N N 75.791 53.474 -0.257  2.261  -0.316 -6.151 H3S  IBG 47 
IBG H4S  H4S  H 0 1 N N N 77.818 54.872 -0.414  3.424  -2.471 -5.901 H4S  IBG 48 
IBG H5S  H5S  H 0 1 N N N 78.747 55.440 -2.688  2.717  -4.058 -4.157 H5S  IBG 49 
IBG H6S  H6S  H 0 1 N N N 77.645 54.592 -4.784  0.845  -3.490 -2.662 H6S  IBG 50 
# 
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 
IBG N1  CA1  SING N N 1  
IBG N1  HN11 SING N N 2  
IBG N1  HN12 SING N N 3  
IBG CA1 C1   SING N N 4  
IBG CA1 CB1  SING N N 5  
IBG CA1 HA1C SING N N 6  
IBG C1  O11  DOUB N N 7  
IBG C1  O12  SING N N 8  
IBG O12 H12  SING N N 9  
IBG CB1 CG1  SING N N 10 
IBG CB1 HCB1 SING N N 11 
IBG CB1 HCB2 SING N N 12 
IBG CG1 CD1  SING N N 13 
IBG CG1 HCG1 SING N N 14 
IBG CG1 HCG2 SING N N 15 
IBG CD1 OE1  DOUB N N 16 
IBG CD1 N2   SING N N 17 
IBG N2  CA2  SING N N 18 
IBG N2  HN2  SING N N 19 
IBG CA2 C2   SING N N 20 
IBG CA2 CB2  SING N N 21 
IBG CA2 HA2C SING N N 22 
IBG C2  O2   DOUB N N 23 
IBG C2  N3   SING N N 24 
IBG CB2 SG2  SING N N 25 
IBG CB2 HB21 SING N N 26 
IBG CB2 HB22 SING N N 27 
IBG SG2 CS   SING N N 28 
IBG N3  CA3  SING N N 29 
IBG N3  HN3  SING N N 30 
IBG CA3 C3   SING N N 31 
IBG CA3 HC31 SING N N 32 
IBG CA3 HC32 SING N N 33 
IBG C3  O31  SING N N 34 
IBG C3  O32  DOUB N N 35 
IBG O31 H31  SING N N 36 
IBG CS  C1S  SING N N 37 
IBG CS  HCS1 SING N N 38 
IBG CS  HCS2 SING N N 39 
IBG C1S C2S  DOUB Y N 40 
IBG C1S C6S  SING Y N 41 
IBG C2S C3S  SING Y N 42 
IBG C2S I2S  SING N N 43 
IBG C3S C4S  DOUB Y N 44 
IBG C3S H3S  SING N N 45 
IBG C4S C5S  SING Y N 46 
IBG C4S H4S  SING N N 47 
IBG C5S C6S  DOUB Y N 48 
IBG C5S H5S  SING N N 49 
IBG C6S H6S  SING N N 50 
# 
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 
IBG SMILES           ACDLabs              10.04 "Ic1ccccc1CSCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N"                                                                                                                                
IBG SMILES_CANONICAL CACTVS               3.341 "N[C@@H](CCC(=O)N[C@@H](CSCc1ccccc1I)C(=O)NCC(O)=O)C(O)=O"                                                                                                                      
IBG SMILES           CACTVS               3.341 "N[CH](CCC(=O)N[CH](CSCc1ccccc1I)C(=O)NCC(O)=O)C(O)=O"                                                                                                                          
IBG SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc(c(c1)CSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)I"                                                                                                                  
IBG SMILES           "OpenEye OEToolkits" 1.5.0 "c1ccc(c(c1)CSCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)I"                                                                                                                            
IBG InChI            InChI                1.03  "InChI=1S/C17H22IN3O6S/c18-11-4-2-1-3-10(11)8-28-9-13(16(25)20-7-15(23)24)21-14(22)6-5-12(19)17(26)27/h1-4,12-13H,5-9,19H2,(H,20,25)(H,21,22)(H,23,24)(H,26,27)/t12-,13-/m0/s1" 
IBG InChIKey         InChI                1.03  QFYJAEOZTBVJQM-STQMWFEESA-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 
IBG "SYSTEMATIC NAME" ACDLabs              10.04 "L-gamma-glutamyl-S-(2-iodobenzyl)-L-cysteinylglycine"                                                                        
IBG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[(2-iodophenyl)methylsulfanyl]-1-oxo-propan-2-yl]amino]-5-oxo-pentanoic 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 
IBG "Create component"  2002-08-06 RCSB 
IBG "Modify descriptor" 2011-06-04 RCSB 
# 
