data_GDS
# 
_chem_comp.id                                    GDS 
_chem_comp.name                                  "OXIDIZED GLUTATHIONE DISULFIDE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H32 N6 O12 S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_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                        612.631 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     GDS 
_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        2GRT 
_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 
GDS N1   N1   N 0 1 N N N 65.119 36.708 23.105 -1.103 2.393  6.466  N1   GDS 1  
GDS CA1  CA1  C 0 1 N N S 65.667 37.980 22.521 -2.373 1.986  5.848  CA1  GDS 2  
GDS C1   C1   C 0 1 N N N 65.429 39.221 23.442 -3.436 1.876  6.911  C1   GDS 3  
GDS OE1  OE1  O 0 1 N N N 66.154 40.250 23.268 -3.132 1.571  8.040  OE1  GDS 4  
GDS OE2  OE2  O 0 1 N N N 64.524 39.129 24.338 -4.720 2.116  6.602  OE2  GDS 5  
GDS CB1  CB1  C 0 1 N N N 65.152 38.194 21.062 -2.195 0.631  5.162  CB1  GDS 6  
GDS CG1  CG1  C 0 1 N N N 63.701 37.681 20.780 -1.115 0.743  4.083  CG1  GDS 7  
GDS CD1  CD1  C 0 1 N N N 62.672 38.814 20.543 -0.940 -0.592 3.407  CD1  GDS 8  
GDS O1   O1   O 0 1 N N N 61.452 38.541 20.487 -1.612 -1.540 3.754  O1   GDS 9  
GDS N2   N2   N 0 1 N N N 63.212 39.959 20.100 -0.036 -0.733 2.417  N2   GDS 10 
GDS CA2  CA2  C 0 1 N N R 62.490 41.218 19.758 0.133  -2.031 1.760  CA2  GDS 11 
GDS C2   C2   C 0 1 N N N 61.339 41.758 20.630 1.182  -2.829 2.490  C2   GDS 12 
GDS O2   O2   O 0 1 N N N 60.812 42.848 20.327 1.122  -4.040 2.504  O2   GDS 13 
GDS CB2  CB2  C 0 1 N N N 61.997 41.201 18.290 0.573  -1.815 0.311  CB2  GDS 14 
GDS SG2  SG2  S 0 1 N N N 63.198 40.881 16.938 -0.689 -0.853 -0.567 SG2  GDS 15 
GDS N3   N3   N 0 1 N N N 60.817 40.917 21.525 2.189  -2.197 3.126  N3   GDS 16 
GDS CA3  CA3  C 0 1 N N N 59.709 41.310 22.385 3.209  -2.974 3.836  CA3  GDS 17 
GDS C3   C3   C 0 1 N N N 59.731 40.644 23.753 4.212  -2.036 4.456  C3   GDS 18 
GDS OE3  OE3  O 0 1 N N N 59.572 41.388 24.733 4.088  -0.842 4.320  OE3  GDS 19 
GDS OE4  OE4  O 0 1 N N N 59.911 39.405 23.856 5.244  -2.528 5.161  OE4  GDS 20 
GDS N4   N4   N 0 1 N N N 61.155 35.599 17.354 2.189  2.197  -3.126 N4   GDS 21 
GDS CA4  CA4  C 0 1 N N N 59.895 34.914 17.230 3.210  2.973  -3.835 CA4  GDS 22 
GDS C4   C4   C 0 1 N N N 59.646 34.251 18.564 4.213  2.035  -4.456 C4   GDS 23 
GDS OE5  OE5  O 0 1 N N N 59.569 32.999 18.602 4.088  0.841  -4.320 OE5  GDS 24 
GDS OE6  OE6  O 0 1 N N N 59.570 34.989 19.579 5.245  2.527  -5.160 OE6  GDS 25 
GDS C5   C5   C 0 1 N N N 62.004 35.659 16.340 1.183  2.829  -2.490 C5   GDS 26 
GDS O5   O5   O 0 1 N N N 62.042 34.825 15.428 1.123  4.040  -2.504 O5   GDS 27 
GDS CA5  CA5  C 0 1 N N R 63.252 36.404 16.720 0.134  2.031  -1.760 CA5  GDS 28 
GDS N5   N5   N 0 1 N N N 64.415 35.560 16.378 -0.036 0.733  -2.417 N5   GDS 29 
GDS CB5  CB5  C 0 1 N N N 63.267 37.846 16.128 0.573  1.815  -0.311 CB5  GDS 30 
GDS SG5  SG5  S 0 1 N N N 64.005 39.032 17.314 -0.689 0.854  0.566  SG5  GDS 31 
GDS CA6  CA6  C 0 1 N N S 68.697 35.063 17.021 -2.372 -1.986 -5.849 CA6  GDS 32 
GDS C6   C6   C 0 1 N N N 69.028 36.118 16.011 -3.435 -1.875 -6.911 C6   GDS 33 
GDS OE7  OE7  O 0 1 N N N 68.869 37.303 16.346 -3.132 -1.571 -8.040 OE7  GDS 34 
GDS OE8  OE8  O 0 1 N N N 69.480 35.752 14.916 -4.720 -2.115 -6.603 OE8  GDS 35 
GDS N6   N6   N 0 1 N N N 68.896 35.694 18.337 -1.103 -2.392 -6.466 N6   GDS 36 
GDS CB6  CB6  C 0 1 N N N 67.260 34.523 16.880 -2.194 -0.630 -5.162 CB6  GDS 37 
GDS CG6  CG6  C 0 1 N N N 66.533 34.794 15.556 -1.115 -0.742 -4.084 CG6  GDS 38 
GDS CD6  CD6  C 0 1 N N N 65.502 35.930 15.696 -0.940 0.592  -3.407 CD6  GDS 39 
GDS O6   O6   O 0 1 N N N 65.612 37.031 15.078 -1.612 1.540  -3.754 O6   GDS 40 
GDS HN11 1HN1 H 0 0 N N N 65.274 35.898 22.504 -0.402 2.353  5.742  HN11 GDS 41 
GDS HN12 2HN1 H 0 0 N N N 64.130 36.807 23.335 -0.866 1.678  7.138  HN12 GDS 42 
GDS HA1  HA1  H 0 1 N N N 66.775 37.869 22.464 -2.672 2.731  5.110  HA1  GDS 43 
GDS HO2  HO2  H 0 1 N N N 64.379 39.883 24.897 -5.402 2.045  7.284  HO2  GDS 44 
GDS HB11 1HB1 H 0 0 N N N 65.238 39.269 20.779 -1.895 -0.113 5.900  HB11 GDS 45 
GDS HB12 2HB1 H 0 0 N N N 65.865 37.741 20.334 -3.137 0.329  4.703  HB12 GDS 46 
GDS HG11 1HG1 H 0 0 N N N 63.697 36.962 19.927 -1.415 1.487  3.346  HG11 GDS 47 
GDS HG12 2HG1 H 0 0 N N N 63.358 37.003 21.596 -0.174 1.044  4.542  HG12 GDS 48 
GDS HN2  HN2  H 0 1 N N N 64.224 39.867 20.019 0.500  0.025  2.140  HN2  GDS 49 
GDS HA2  HA2  H 0 1 N N N 63.315 41.935 19.975 -0.811 -2.573 1.776  HA2  GDS 50 
GDS HB21 1HB2 H 0 0 N N N 61.160 40.469 18.203 1.518  -1.273 0.295  HB21 GDS 51 
GDS HB22 2HB2 H 0 0 N N N 61.471 42.161 18.079 0.700  -2.781 -0.177 HB22 GDS 52 
GDS HN3  HN3  H 0 1 N N N 61.254 39.995 21.551 2.237  -1.229 3.115  HN3  GDS 53 
GDS HA31 1HA3 H 0 0 N N N 59.665 42.419 22.488 2.735  -3.568 4.617  HA31 GDS 54 
GDS HA32 2HA3 H 0 0 N N N 58.733 41.131 21.876 3.716  -3.635 3.133  HA32 GDS 55 
GDS HO4  HO4  H 0 1 N N N 59.924 38.989 24.710 5.887  -1.926 5.559  HO4  GDS 56 
GDS HN4  HN4  H 0 1 N N N 61.462 36.067 18.206 2.238  1.228  -3.115 HN4  GDS 57 
GDS HA41 1HA4 H 0 0 N N N 59.060 35.575 16.900 2.736  3.568  -4.616 HA41 GDS 58 
GDS HA42 2HA4 H 0 0 N N N 59.856 34.207 16.368 3.717  3.634  -3.133 HA42 GDS 59 
GDS HO6  HO6  H 0 1 N N N 59.413 34.572 20.418 5.888  1.925  -5.558 HO6  GDS 60 
GDS HA5  HA5  H 0 1 N N N 63.294 36.585 17.819 -0.811 2.573  -1.776 HA5  GDS 61 
GDS HN5  HN5  H 0 1 N N N 64.476 34.579 16.652 0.501  -0.025 -2.140 HN5  GDS 62 
GDS HB51 1HB5 H 0 0 N N N 63.780 37.879 15.138 0.700  2.780  0.177  HB51 GDS 63 
GDS HB52 2HB5 H 0 0 N N N 62.250 38.168 15.802 1.519  1.272  -0.295 HB52 GDS 64 
GDS HA6  HA6  H 0 1 N N N 69.352 34.172 16.875 -2.672 -2.730 -5.111 HA6  GDS 65 
GDS HO8  HO8  H 0 1 N N N 69.690 36.421 14.275 -5.402 -2.044 -7.285 HO8  GDS 66 
GDS HN61 1HN6 H 0 0 N N N 68.670 34.975 19.024 -0.866 -1.678 -7.139 HN61 GDS 67 
GDS HN62 2HN6 H 0 0 N N N 68.367 36.557 18.460 -0.402 -2.353 -5.742 HN62 GDS 68 
GDS HB61 1HB6 H 0 0 N N N 67.254 33.427 17.087 -3.136 -0.328 -4.704 HB61 GDS 69 
GDS HB62 2HB6 H 0 0 N N N 66.639 34.898 17.726 -1.894 0.113  -5.900 HB62 GDS 70 
GDS HG61 1HG6 H 0 0 N N N 67.253 34.998 14.730 -0.173 -1.044 -4.542 HG61 GDS 71 
GDS HG62 2HG6 H 0 0 N N N 66.064 33.866 15.151 -1.415 -1.487 -3.346 HG62 GDS 72 
# 
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 
GDS N1  CA1  SING N N 1  
GDS N1  HN11 SING N N 2  
GDS N1  HN12 SING N N 3  
GDS CA1 C1   SING N N 4  
GDS CA1 CB1  SING N N 5  
GDS CA1 HA1  SING N N 6  
GDS C1  OE1  DOUB N N 7  
GDS C1  OE2  SING N N 8  
GDS OE2 HO2  SING N N 9  
GDS CB1 CG1  SING N N 10 
GDS CB1 HB11 SING N N 11 
GDS CB1 HB12 SING N N 12 
GDS CG1 CD1  SING N N 13 
GDS CG1 HG11 SING N N 14 
GDS CG1 HG12 SING N N 15 
GDS CD1 O1   DOUB N N 16 
GDS CD1 N2   SING N N 17 
GDS N2  CA2  SING N N 18 
GDS N2  HN2  SING N N 19 
GDS CA2 C2   SING N N 20 
GDS CA2 CB2  SING N N 21 
GDS CA2 HA2  SING N N 22 
GDS C2  O2   DOUB N N 23 
GDS C2  N3   SING N N 24 
GDS CB2 SG2  SING N N 25 
GDS CB2 HB21 SING N N 26 
GDS CB2 HB22 SING N N 27 
GDS SG2 SG5  SING N N 28 
GDS N3  CA3  SING N N 29 
GDS N3  HN3  SING N N 30 
GDS CA3 C3   SING N N 31 
GDS CA3 HA31 SING N N 32 
GDS CA3 HA32 SING N N 33 
GDS C3  OE3  DOUB N N 34 
GDS C3  OE4  SING N N 35 
GDS OE4 HO4  SING N N 36 
GDS N4  CA4  SING N N 37 
GDS N4  C5   SING N N 38 
GDS N4  HN4  SING N N 39 
GDS CA4 C4   SING N N 40 
GDS CA4 HA41 SING N N 41 
GDS CA4 HA42 SING N N 42 
GDS C4  OE5  DOUB N N 43 
GDS C4  OE6  SING N N 44 
GDS OE6 HO6  SING N N 45 
GDS C5  O5   DOUB N N 46 
GDS C5  CA5  SING N N 47 
GDS CA5 N5   SING N N 48 
GDS CA5 CB5  SING N N 49 
GDS CA5 HA5  SING N N 50 
GDS N5  CD6  SING N N 51 
GDS N5  HN5  SING N N 52 
GDS CB5 SG5  SING N N 53 
GDS CB5 HB51 SING N N 54 
GDS CB5 HB52 SING N N 55 
GDS CA6 C6   SING N N 56 
GDS CA6 N6   SING N N 57 
GDS CA6 CB6  SING N N 58 
GDS CA6 HA6  SING N N 59 
GDS C6  OE7  DOUB N N 60 
GDS C6  OE8  SING N N 61 
GDS OE8 HO8  SING N N 62 
GDS N6  HN61 SING N N 63 
GDS N6  HN62 SING N N 64 
GDS CB6 CG6  SING N N 65 
GDS CB6 HB61 SING N N 66 
GDS CB6 HB62 SING N N 67 
GDS CG6 CD6  SING N N 68 
GDS CG6 HG61 SING N N 69 
GDS CG6 HG62 SING N N 70 
GDS CD6 O6   DOUB N N 71 
# 
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 
GDS SMILES           ACDLabs              10.04 O=C(NC(C(=O)NCC(=O)O)CSSCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)CCC(C(=O)O)N 
GDS InChI            InChI                1.02b 
;InChI=1/C20H32N6O12S2/c21-9(19(35)36)1-3-13(27)25-11(17(33)23-5-15(29)30)7-39-40-8-12(18(34)24-6-16(31)32)26-14(28)4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H,23,33)(H,24,34)(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,35,36)(H,37,38)/t9-,10-,11-,12-/m0/s1/f/h23-26,29,31,35,37H
;
GDS InChIKey         InChI                1.02b YPZRWBKMTBYPTK-WXBYEKLMDP 
GDS SMILES_CANONICAL CACTVS               3.341 N[C@@H](CCC(=O)N[C@@H](CSSC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O)C(=O)NCC(O)=O)C(O)=O 
GDS SMILES           CACTVS               3.341 N[CH](CCC(=O)N[CH](CSSC[CH](NC(=O)CC[CH](N)C(O)=O)C(=O)NCC(O)=O)C(=O)NCC(O)=O)C(O)=O 
GDS SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C(CC(=O)N[C@@H](CSSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)C(=O)NCC(=O)O)[C@@H](C(=O)O)N 
GDS SMILES           "OpenEye OEToolkits" 1.5.0 C(CC(=O)NC(CSSCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)C(=O)NCC(=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 
GDS "SYSTEMATIC NAME" ACDLabs              10.04 
;(2S,2'S)-5,5'-[disulfanediylbis({(2R)-3-[(carboxymethyl)amino]-3-oxopropane-1,2-diyl}imino)]bis(2-amino-5-oxopentanoic acid) (non-preferred name)
;
GDS "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-amino-5-[[(2R)-3-[(2R)-2-[[(4S)-4-amino-5-hydroxy-5-oxo-pentanoyl]amino]-3-(carboxymethylamino)-3-oxo-propyl]disulfanyl-1-(carboxymethylamino)-1-oxo-propan-2-yl]amino]-5-oxo-pentanoic acid" 
# 
