data_GSF # _chem_comp.id GSF _chem_comp.name L-GAMMA-GLUTAMYL-3-SULFINO-L-ALANYLGLYCINE _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H17 N3 O8 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "GLUTATHIONE SULFINATE" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2005-03-09 _chem_comp.pdbx_modified_date 2020-06-17 _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 339.322 _chem_comp.one_letter_code ? _chem_comp.three_letter_code GSF _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1YZX _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 GSF CB1 CB1 C 0 1 N N N 16.511 68.341 3.553 3.504 0.489 -0.217 CB1 GSF 1 GSF CG1 CG1 C 0 1 N N N 16.459 66.861 2.991 2.284 0.886 0.617 CG1 GSF 2 GSF CD1 CD1 C 0 1 N N N 15.030 66.261 2.988 1.037 0.337 -0.026 CD1 GSF 3 GSF OE1 OE1 O 0 1 N N N 14.066 66.937 3.407 1.116 -0.308 -1.051 OE1 GSF 4 GSF C1 C1 C 0 1 N N N 18.589 69.313 2.322 5.981 0.555 -0.315 C1 GSF 5 GSF O11 O11 O 0 1 N N N 18.975 68.284 1.723 6.452 -0.683 -0.092 O11 GSF 6 GSF O12 O12 O 0 1 N N N 18.770 70.457 1.905 6.529 1.274 -1.117 O12 GSF 7 GSF N1 N1 N 0 1 N N N 17.477 70.499 4.232 4.735 2.515 0.399 N1 GSF 8 GSF CA1 CA1 C 0 1 N N S 17.842 69.152 3.664 4.771 1.047 0.436 CA1 GSF 9 GSF N2 N2 N 0 1 N N N 14.875 64.964 2.516 -0.167 0.563 0.536 N2 GSF 10 GSF CA2 CA2 C 0 1 N N R 13.506 64.263 2.485 -1.380 0.029 -0.089 CA2 GSF 11 GSF CB2 CB2 C 0 1 N N N 13.380 63.537 1.169 -1.598 -1.413 0.372 CB2 GSF 12 GSF SG2 SG2 S 0 1 N N S 13.212 64.493 -0.272 -0.173 -2.425 -0.112 SG2 GSF 13 GSF O1S O1S O 0 1 N N N 14.491 64.532 -1.058 0.951 -2.072 0.683 O1S GSF 14 GSF O2S O2S O 0 1 N N N 12.140 63.743 -0.938 -0.541 -3.807 0.410 O2S GSF 15 GSF C2 C2 C 0 1 N N N 13.589 63.409 3.740 -2.564 0.870 0.313 C2 GSF 16 GSF O2 O2 O 0 1 N N N 13.979 62.224 3.755 -2.410 1.821 1.050 O2 GSF 17 GSF N3 N3 N 0 1 N N N 13.153 64.119 4.821 -3.794 0.565 -0.145 N3 GSF 18 GSF CA3 CA3 C 0 1 N N N 13.112 63.510 6.187 -4.945 1.382 0.246 CA3 GSF 19 GSF C3 C3 C 0 1 N N N 12.584 64.511 7.194 -6.193 0.833 -0.397 C3 GSF 20 GSF O31 O31 O 0 1 N N N 12.284 64.051 8.305 -7.377 1.426 -0.179 O31 GSF 21 GSF O32 O32 O 0 1 N N N 12.465 65.726 6.885 -6.127 -0.141 -1.109 O32 GSF 22 GSF HB11 1HB1 H 0 0 N N N 15.793 68.952 2.957 3.571 -0.597 -0.269 HB11 GSF 23 GSF HB12 2HB1 H 0 0 N N N 16.035 68.334 4.561 3.405 0.897 -1.223 HB12 GSF 24 GSF HG11 1HG1 H 0 0 N N N 16.915 66.805 1.975 2.384 0.479 1.623 HG11 GSF 25 GSF HG12 2HG1 H 0 0 N N N 17.165 66.200 3.545 2.218 1.973 0.669 HG12 GSF 26 GSF H11 H11 H 0 1 N N N 18.835 67.401 2.044 7.230 -0.954 -0.598 H11 GSF 27 GSF HN11 1HN1 H 0 0 N N N 18.345 71.028 4.304 5.530 2.908 0.881 HN11 GSF 28 GSF HN12 2HN1 H 0 0 N N N 16.965 70.440 5.112 4.686 2.852 -0.551 HN12 GSF 29 GSF HA1 HA1 H 0 1 N N N 18.551 68.594 4.318 4.824 0.711 1.471 HA1 GSF 30 GSF HN2 HN2 H 0 1 N N N 15.745 64.536 2.199 -0.230 1.079 1.355 HN2 GSF 31 GSF HA2 HA2 H 0 1 N N N 12.585 64.891 2.513 -1.270 0.052 -1.173 HA2 GSF 32 GSF HB21 1HB2 H 0 0 N N N 14.244 62.842 1.049 -1.708 -1.436 1.456 HB21 GSF 33 GSF HB22 2HB2 H 0 0 N N N 12.534 62.813 1.229 -2.500 -1.811 -0.093 HB22 GSF 34 GSF H2S H2S H 0 1 N N N 12.048 64.265 -1.725 0.126 -4.485 0.233 H2S GSF 35 GSF HN3 HN3 H 0 1 N N N 12.866 65.075 4.614 -3.917 -0.196 -0.734 HN3 GSF 36 GSF HA31 1HA3 H 0 0 N N N 12.529 62.559 6.201 -5.055 1.360 1.330 HA31 GSF 37 GSF HA32 2HA3 H 0 0 N N N 14.103 63.100 6.489 -4.789 2.410 -0.082 HA32 GSF 38 GSF H31 H31 H 0 1 N N N 11.952 64.678 8.936 -8.149 1.038 -0.613 H31 GSF 39 # # 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 GSF CB1 CG1 SING N N 1 GSF CB1 CA1 SING N N 2 GSF CB1 HB11 SING N N 3 GSF CB1 HB12 SING N N 4 GSF CG1 CD1 SING N N 5 GSF CG1 HG11 SING N N 6 GSF CG1 HG12 SING N N 7 GSF CD1 OE1 DOUB N N 8 GSF CD1 N2 SING N N 9 GSF C1 O11 SING N N 10 GSF C1 O12 DOUB N N 11 GSF C1 CA1 SING N N 12 GSF O11 H11 SING N N 13 GSF N1 CA1 SING N N 14 GSF N1 HN11 SING N N 15 GSF N1 HN12 SING N N 16 GSF CA1 HA1 SING N N 17 GSF N2 CA2 SING N N 18 GSF N2 HN2 SING N N 19 GSF CA2 CB2 SING N N 20 GSF CA2 C2 SING N N 21 GSF CA2 HA2 SING N N 22 GSF CB2 SG2 SING N N 23 GSF CB2 HB21 SING N N 24 GSF CB2 HB22 SING N N 25 GSF SG2 O1S DOUB N N 26 GSF SG2 O2S SING N N 27 GSF O2S H2S SING N N 28 GSF C2 O2 DOUB N N 29 GSF C2 N3 SING N N 30 GSF N3 CA3 SING N N 31 GSF N3 HN3 SING N N 32 GSF CA3 C3 SING N N 33 GSF CA3 HA31 SING N N 34 GSF CA3 HA32 SING N N 35 GSF C3 O31 SING N N 36 GSF C3 O32 DOUB N N 37 GSF O31 H31 SING N N 38 # # 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 GSF SMILES ACDLabs 10.04 "O=C(NC(C(=O)NCC(=O)O)CS(=O)O)CCC(C(=O)O)N" GSF InChI InChI 1.03 "InChI=1S/C10H17N3O8S/c11-5(10(18)19)1-2-7(14)13-6(4-22(20)21)9(17)12-3-8(15)16/h5-6H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)(H,20,21)/t5-,6-/m0/s1" GSF InChIKey InChI 1.03 DMAPAHUEYHXRFI-WDSKDSINSA-N GSF SMILES_CANONICAL CACTVS 3.385 "N[C@@H](CCC(=O)N[C@@H](C[S](O)=O)C(=O)NCC(O)=O)C(O)=O" GSF SMILES CACTVS 3.385 "N[CH](CCC(=O)N[CH](C[S](O)=O)C(=O)NCC(O)=O)C(O)=O" GSF SMILES_CANONICAL "OpenEye OEToolkits" 1.7.5 "C(CC(=O)N[C@@H](C[S@@](=O)O)C(=O)NCC(=O)O)[C@@H](C(=O)O)N" GSF SMILES "OpenEye OEToolkits" 1.7.5 "C(CC(=O)NC(CS(=O)O)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 GSF "SYSTEMATIC NAME" ACDLabs 10.04 L-gamma-glutamyl-3-sulfino-L-alanylglycine GSF "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfino-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 GSF "Create component" 2005-03-09 RCSB GSF "Modify descriptor" 2011-06-04 RCSB GSF "Modify descriptor" 2012-01-05 RCSB GSF "Modify coordinates" 2012-01-05 RCSB GSF "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id GSF _pdbx_chem_comp_synonyms.name "GLUTATHIONE SULFINATE" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##