data_GSN # _chem_comp.id GSN _chem_comp.name "2-AMINO-5-[1-(CARBOXYLATOMETHYLCARBAMOYL)-2-NITROSOSULFANYL-ETHYL]AMINO-5-OXO-PENTANOATE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H14 N4 O7 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "S-NITROSOGLUTATHIONE; S-NITROSO GAMMA-GLUTAMYLCYSTEINYLGLYCINE" _chem_comp.pdbx_formal_charge -2 _chem_comp.pdbx_initial_date 2005-06-28 _chem_comp.pdbx_modified_date 2020-05-27 _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 334.306 _chem_comp.one_letter_code ? _chem_comp.three_letter_code GSN _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 2A2R _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 GSN OXT OXT O -1 1 N N N 15.202 8.367 25.070 6.501 1.341 -1.025 OXT GSN 1 GSN C C C 0 1 N N N 14.849 8.787 23.945 5.855 0.541 -0.369 C GSN 2 GSN O O O 0 1 N N N 15.328 8.430 22.848 6.190 -0.631 -0.335 O GSN 3 GSN CA CA C 0 1 N N S 13.741 9.842 23.907 4.642 1.000 0.399 CA GSN 4 GSN N N N 0 1 N N N 13.846 10.613 22.660 4.587 2.468 0.394 N GSN 5 GSN CB CB C 0 1 N N N 12.362 9.181 23.978 3.380 0.440 -0.259 CB GSN 6 GSN CAG CAG C 0 1 N N N 12.104 8.533 25.340 2.159 0.802 0.589 CAG GSN 7 GSN CAH CAH C 0 1 N N N 10.722 7.878 25.411 0.915 0.250 -0.059 CAH GSN 8 GSN OAI OAI O 0 1 N N N 9.940 7.931 24.463 0.997 -0.371 -1.097 OAI GSN 9 GSN NAJ NAJ N 0 1 N N N 10.462 7.280 26.571 -0.288 0.448 0.516 NAJ GSN 10 GSN CAK CAK C 0 1 N N R 9.200 6.581 26.853 -1.497 -0.089 -0.114 CAK GSN 11 GSN CAL CAL C 0 1 N N N 9.480 5.080 26.957 -1.694 -1.544 0.316 CAL GSN 12 GSN SAM SAM S 0 1 N N N 10.238 4.374 25.447 -0.261 -2.524 -0.197 SAM GSN 13 GSN NAN NAN N 0 1 N N N 8.988 4.516 24.410 0.783 -2.052 0.863 NAN GSN 14 GSN OAV OAV O 0 1 N N N 9.123 4.074 23.066 1.914 -2.504 0.846 OAV GSN 15 GSN CAO CAO C 0 1 N N N 8.630 7.081 28.184 -2.690 0.727 0.312 CAO GSN 16 GSN OAP OAP O 0 1 N N N 9.377 7.445 29.090 -2.545 1.664 1.068 OAP GSN 17 GSN NAQ NAQ N 0 1 N N N 7.302 7.096 28.263 -3.919 0.415 -0.146 NAQ GSN 18 GSN CAR CAR C 0 1 N N N 6.596 7.533 29.477 -5.078 1.208 0.269 CAR GSN 19 GSN CAS CAS C 0 1 N N N 5.976 8.918 29.279 -6.322 0.657 -0.379 CAS GSN 20 GSN OAU OAU O -1 1 N N N 5.299 9.372 30.227 -7.404 1.176 -0.163 OAU GSN 21 GSN OAT OAT O 0 1 N N N 6.194 9.494 28.192 -6.247 -0.310 -1.119 OAT GSN 22 GSN HA HA H 0 1 N N N 13.859 10.508 24.775 4.706 0.643 1.426 HA GSN 23 GSN HN1 1HN H 0 1 N N N 14.684 10.356 22.179 5.478 2.793 0.739 HN1 GSN 24 GSN HN2 2HN H 0 1 N N N 13.870 11.590 22.873 4.529 2.753 -0.573 HN2 GSN 25 GSN HB1 1HB H 0 1 N N N 12.323 8.392 23.213 3.269 0.868 -1.256 HB1 GSN 26 GSN HB2 2HB H 0 1 N N N 11.595 9.950 23.804 3.460 -0.644 -0.336 HB2 GSN 27 GSN HAG1 1HAG H 0 0 N N N 12.148 9.321 26.106 2.270 0.375 1.586 HAG1 GSN 28 GSN HAG2 2HAG H 0 0 N N N 12.868 7.761 25.512 2.078 1.886 0.666 HAG2 GSN 29 GSN HAJ HAJ H 0 1 N N N 11.160 7.308 27.287 -0.354 0.945 1.346 HAJ GSN 30 GSN HAK HAK H 0 1 N N N 8.476 6.774 26.047 -1.394 -0.041 -1.198 HAK GSN 31 GSN HAL1 1HAL H 0 0 N N N 8.513 4.577 27.103 -1.797 -1.591 1.400 HAL1 GSN 32 GSN HAL2 2HAL H 0 0 N N N 10.172 4.918 27.796 -2.593 -1.943 -0.153 HAL2 GSN 33 GSN HAQ HAQ H 0 1 N N N 6.767 6.801 27.472 -4.035 -0.334 -0.750 HAQ GSN 34 GSN HAR1 1HAR H 0 0 N N N 7.318 7.585 30.305 -5.182 1.161 1.353 HAR1 GSN 35 GSN HAR2 2HAR H 0 0 N N N 5.797 6.812 29.706 -4.938 2.245 -0.037 HAR2 GSN 36 # 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 GSN OXT C SING N N 1 GSN C O DOUB N N 2 GSN C CA SING N N 3 GSN CA N SING N N 4 GSN CA CB SING N N 5 GSN CA HA SING N N 6 GSN N HN1 SING N N 7 GSN N HN2 SING N N 8 GSN CB CAG SING N N 9 GSN CB HB1 SING N N 10 GSN CB HB2 SING N N 11 GSN CAG CAH SING N N 12 GSN CAG HAG1 SING N N 13 GSN CAG HAG2 SING N N 14 GSN CAH OAI DOUB N N 15 GSN CAH NAJ SING N N 16 GSN NAJ CAK SING N N 17 GSN NAJ HAJ SING N N 18 GSN CAK CAL SING N N 19 GSN CAK CAO SING N N 20 GSN CAK HAK SING N N 21 GSN CAL SAM SING N N 22 GSN CAL HAL1 SING N N 23 GSN CAL HAL2 SING N N 24 GSN SAM NAN SING N N 25 GSN NAN OAV DOUB N N 26 GSN CAO OAP DOUB N N 27 GSN CAO NAQ SING N N 28 GSN NAQ CAR SING N N 29 GSN NAQ HAQ SING N N 30 GSN CAR CAS SING N N 31 GSN CAR HAR1 SING N N 32 GSN CAR HAR2 SING N N 33 GSN CAS OAU SING N N 34 GSN CAS OAT DOUB N N 35 # 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 GSN SMILES ACDLabs 10.04 "O=C(NC(C(=O)NCC([O-])=O)CSN=O)CCC(C([O-])=O)N" GSN SMILES_CANONICAL CACTVS 3.341 "N[C@@H](CCC(=O)N[C@@H](CSN=O)C(=O)NCC([O-])=O)C([O-])=O" GSN SMILES CACTVS 3.341 "N[CH](CCC(=O)N[CH](CSN=O)C(=O)NCC([O-])=O)C([O-])=O" GSN SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C(CC(=O)N[C@@H](CSN=O)C(=O)NCC(=O)[O-])[C@@H](C(=O)[O-])N" GSN SMILES "OpenEye OEToolkits" 1.5.0 "C(CC(=O)NC(CSN=O)C(=O)NCC(=O)[O-])C(C(=O)[O-])N" GSN InChI InChI 1.03 "InChI=1S/C10H16N4O7S/c11-5(10(19)20)1-2-7(15)13-6(4-22-14-21)9(18)12-3-8(16)17/h5-6H,1-4,11H2,(H,12,18)(H,13,15)(H,16,17)(H,19,20)/p-2/t5-,6-/m0/s1" GSN InChIKey InChI 1.03 HYHSBSXUHZOYLX-WDSKDSINSA-L # 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 GSN "SYSTEMATIC NAME" ACDLabs 10.04 "(2S)-2-amino-5-({(1R)-2-[(carboxylatomethyl)amino]-1-[(nitrososulfanyl)methyl]-2-oxoethyl}amino)-5-oxopentanoate" GSN "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-amino-5-[[(2R)-3-nitrososulfanyl-1-[(2-oxido-2-oxo-ethyl)amino]-1-oxo-propan-2-yl]amino]-5-oxo-pentanoate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site GSN "Create component" 2005-06-28 RCSB GSN "Modify descriptor" 2011-06-04 RCSB GSN "Modify synonyms" 2020-05-27 PDBE # loop_ _pdbx_chem_comp_synonyms.ordinal _pdbx_chem_comp_synonyms.comp_id _pdbx_chem_comp_synonyms.name _pdbx_chem_comp_synonyms.provenance _pdbx_chem_comp_synonyms.type 1 GSN S-NITROSOGLUTATHIONE ? ? 2 GSN "S-NITROSO GAMMA-GLUTAMYLCYSTEINYLGLYCINE" ? ? #