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 #