data_99T # _chem_comp.id 99T _chem_comp.name "L-gamma-glutamyl-S-(2-carboxyethyl)-L-cysteinylglycine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H21 N3 O8 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "S-(propanoic acid)glutathione" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-01-03 _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 379.386 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 99T _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 4IJI _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 99T O32 O32 O 0 1 N N N 15.732 9.810 -1.975 -3.279 -4.659 1.048 O32 99T 1 99T C3 C3 C 0 1 N N N 15.175 9.245 -0.998 -2.538 -5.200 0.262 C3 99T 2 99T O31 O31 O 0 1 N N N 14.977 7.995 -1.007 -2.708 -6.497 -0.038 O31 99T 3 99T CA3 CA3 C 0 1 N N N 14.765 10.047 0.192 -1.425 -4.417 -0.386 CA3 99T 4 99T N3 N3 N 0 1 N N N 13.977 9.351 1.155 -1.455 -3.034 0.099 N3 99T 5 99T C2 C2 C 0 1 N N N 14.299 9.367 2.533 -0.546 -2.144 -0.347 C2 99T 6 99T O2 O2 O 0 1 N N N 15.286 9.995 2.925 0.296 -2.488 -1.149 O2 99T 7 99T CA2 CA2 C 0 1 N N R 13.431 8.611 3.475 -0.577 -0.723 0.151 CA2 99T 8 99T CB2 CB2 C 0 1 N N N 12.405 9.509 4.071 -1.923 -0.087 -0.204 CB2 99T 9 99T SG2 SG2 S 0 1 N N N 11.085 8.691 4.895 -1.959 1.625 0.396 SG2 99T 10 99T N2 N2 N 0 1 N N N 14.307 8.045 4.450 0.504 0.039 -0.478 N2 99T 11 99T CD1 CD1 C 0 1 N N N 14.704 6.702 4.303 1.743 0.016 0.053 CD1 99T 12 99T OE1 OE1 O 0 1 N N N 14.275 6.025 3.363 1.962 -0.635 1.052 OE1 99T 13 99T CG1 CG1 C 0 1 N N N 15.651 6.145 5.298 2.855 0.799 -0.595 CG1 99T 14 99T CB1 CB1 C 0 1 N N N 16.005 4.700 5.168 4.148 0.603 0.201 CB1 99T 15 99T CA1 CA1 C 0 1 N N S 17.301 4.312 5.806 5.277 1.398 -0.457 CA1 99T 16 99T N1 N1 N 0 1 N N N 17.534 2.913 5.561 5.554 0.846 -1.790 N1 99T 17 99T C1 C1 C 0 1 N N N 17.202 4.481 7.282 6.518 1.305 0.393 C1 99T 18 99T O01 O01 O 0 1 N N N 16.849 3.525 8.020 6.648 2.083 1.479 O01 99T 19 99T O02 O02 O 0 1 N N N 17.498 5.599 7.790 7.396 0.530 0.096 O02 99T 20 99T C08 C08 C 0 1 N N N 9.609 9.627 4.647 -3.604 2.200 -0.111 C08 99T 21 99T C09 C09 C 0 1 N N N 8.948 9.601 3.316 -3.794 3.653 0.329 C09 99T 22 99T C10 C10 C 0 1 N N N 7.734 10.454 3.274 -5.160 4.130 -0.092 C10 99T 23 99T O11 O11 O 0 1 N N N 7.847 11.700 3.093 -5.905 3.385 -0.684 O11 99T 24 99T O12 O12 O 0 1 N N N 6.609 9.928 3.467 -5.549 5.383 0.190 O12 99T 25 99T H1 H1 H 0 1 N N N 15.305 7.628 -1.820 -3.438 -6.957 0.400 H1 99T 26 99T H2 H2 H 0 1 N N N 15.678 10.402 0.693 -0.467 -4.870 -0.133 H2 99T 27 99T H3 H3 H 0 1 N N N 14.183 10.910 -0.164 -1.557 -4.425 -1.468 H3 99T 28 99T H4 H4 H 0 1 N N N 13.175 8.838 0.849 -2.129 -2.760 0.740 H4 99T 29 99T H5 H5 H 0 1 N N N 12.922 7.807 2.923 -0.445 -0.714 1.233 H5 99T 30 99T H6 H6 H 0 1 N N N 12.907 10.164 4.798 -2.054 -0.095 -1.286 H6 99T 31 99T H7 H7 H 0 1 N N N 11.976 10.119 3.263 -2.727 -0.653 0.265 H7 99T 32 99T H8 H8 H 0 1 N N N 14.632 8.591 5.222 0.329 0.560 -1.278 H8 99T 33 99T H9 H9 H 0 1 N N N 16.585 6.722 5.226 3.001 0.448 -1.616 H9 99T 34 99T H10 H10 H 0 1 N N N 15.207 6.289 6.294 2.595 1.858 -0.609 H10 99T 35 99T H11 H11 H 0 1 N N N 15.203 4.108 5.634 4.003 0.955 1.222 H11 99T 36 99T H12 H12 H 0 1 N N N 16.065 4.457 4.097 4.409 -0.455 0.214 H12 99T 37 99T H13 H13 H 0 1 N N N 18.121 4.926 5.405 4.979 2.443 -0.551 H13 99T 38 99T H14 H14 H 0 1 N N N 18.399 2.640 5.983 6.251 1.394 -2.271 H14 99T 39 99T H15 H15 H 0 1 N N N 16.787 2.377 5.955 5.832 -0.122 -1.729 H15 99T 40 99T H17 H17 H 0 1 N N N 16.857 3.805 8.928 7.462 1.987 1.993 H17 99T 41 99T H18 H18 H 0 1 N N N 9.854 10.677 4.863 -3.693 2.134 -1.195 H18 99T 42 99T H19 H19 H 0 1 N N N 8.872 9.265 5.379 -4.366 1.576 0.355 H19 99T 43 99T H20 H20 H 0 1 N N N 8.661 8.565 3.084 -3.705 3.718 1.413 H20 99T 44 99T H21 H21 H 0 1 N N N 9.661 9.962 2.560 -3.032 4.276 -0.137 H21 99T 45 99T H22 H22 H 0 1 N N N 5.938 10.600 3.449 -6.434 5.644 -0.101 H22 99T 46 # # 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 99T O32 C3 DOUB N N 1 99T O31 C3 SING N N 2 99T C3 CA3 SING N N 3 99T CA3 N3 SING N N 4 99T N3 C2 SING N N 5 99T C2 O2 DOUB N N 6 99T C2 CA2 SING N N 7 99T O11 C10 DOUB N N 8 99T C10 C09 SING N N 9 99T C10 O12 SING N N 10 99T C09 C08 SING N N 11 99T OE1 CD1 DOUB N N 12 99T CA2 CB2 SING N N 13 99T CA2 N2 SING N N 14 99T CB2 SG2 SING N N 15 99T CD1 N2 SING N N 16 99T CD1 CG1 SING N N 17 99T C08 SG2 SING N N 18 99T CB1 CG1 SING N N 19 99T CB1 CA1 SING N N 20 99T N1 CA1 SING N N 21 99T CA1 C1 SING N N 22 99T C1 O02 DOUB N N 23 99T C1 O01 SING N N 24 99T O31 H1 SING N N 25 99T CA3 H2 SING N N 26 99T CA3 H3 SING N N 27 99T N3 H4 SING N N 28 99T CA2 H5 SING N N 29 99T CB2 H6 SING N N 30 99T CB2 H7 SING N N 31 99T N2 H8 SING N N 32 99T CG1 H9 SING N N 33 99T CG1 H10 SING N N 34 99T CB1 H11 SING N N 35 99T CB1 H12 SING N N 36 99T CA1 H13 SING N N 37 99T N1 H14 SING N N 38 99T N1 H15 SING N N 39 99T O01 H17 SING N N 40 99T C08 H18 SING N N 41 99T C08 H19 SING N N 42 99T C09 H20 SING N N 43 99T C09 H21 SING N N 44 99T O12 H22 SING N N 45 # # 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 99T SMILES ACDLabs 12.01 "O=C(NC(C(=O)NCC(=O)O)CSCCC(=O)O)CCC(C(=O)O)N" 99T InChI InChI 1.03 "InChI=1S/C13H21N3O8S/c14-7(13(23)24)1-2-9(17)16-8(6-25-4-3-10(18)19)12(22)15-5-11(20)21/h7-8H,1-6,14H2,(H,15,22)(H,16,17)(H,18,19)(H,20,21)(H,23,24)/t7-,8-/m0/s1" 99T InChIKey InChI 1.03 ILLXYSCGSHMUFK-YUMQZZPRSA-N 99T SMILES_CANONICAL CACTVS 3.370 "N[C@@H](CCC(=O)N[C@@H](CSCCC(O)=O)C(=O)NCC(O)=O)C(O)=O" 99T SMILES CACTVS 3.370 "N[CH](CCC(=O)N[CH](CSCCC(O)=O)C(=O)NCC(O)=O)C(O)=O" 99T SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C(CC(=O)N[C@@H](CSCCC(=O)O)C(=O)NCC(=O)O)[C@@H](C(=O)O)N" 99T SMILES "OpenEye OEToolkits" 1.7.6 "C(CC(=O)NC(CSCCC(=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 99T "SYSTEMATIC NAME" ACDLabs 12.01 "L-gamma-glutamyl-S-(2-carboxyethyl)-L-cysteinylglycine" 99T "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2S)-2-azanyl-5-[[(2R)-1-(2-hydroxy-2-oxoethylamino)-3-(3-hydroxy-3-oxopropylsulfanyl)-1-oxidanylidene-propan-2-yl]amino]-5-oxidanylidene-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 99T "Create component" 2013-01-03 RCSB 99T "Initial release" 2013-02-15 RCSB 99T "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 99T _pdbx_chem_comp_synonyms.name "S-(propanoic acid)glutathione" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##