data_R1A # _chem_comp.id R1A _chem_comp.name "3-{[(2,2,5,5-TETRAMETHYL-1-OXO-2,5-DIHYDRO-1H-PYRROLIUM-3-YL)METHYL]DISULFANYL}-D-ALANINE" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C12 H21 N2 O3 S2" _chem_comp.mon_nstd_parent_comp_id CYS _chem_comp.pdbx_synonyms "S-(THIOMETHYL-3-[2,2,5,5-TETRAMETHYL PYRROLINE-1-OXYL]) CYSTEINE" _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 2005-06-03 _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 305.437 _chem_comp.one_letter_code C _chem_comp.three_letter_code R1A _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code ? _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 R1A OXT OXT O 0 1 N Y N -9.310 31.626 11.764 4.128 1.061 2.816 OXT R1A 1 R1A C C C 0 1 N N N -9.286 31.281 10.591 3.374 0.998 3.939 C R1A 2 R1A CA CA C 0 1 N N R -9.875 32.188 9.527 2.984 -0.420 4.322 CA R1A 3 R1A N N N 0 1 N N N -8.999 32.221 8.357 2.283 -0.464 5.581 N R1A 4 R1A CB CB C 0 1 N N N -11.286 31.742 9.111 2.210 -1.132 3.210 CB R1A 5 R1A SG SG S 0 1 N N N -12.382 31.545 10.492 0.669 -0.303 2.749 SG R1A 6 R1A SD SD S 0 1 N N N -13.065 33.332 11.054 -0.045 -1.541 1.270 SD R1A 7 R1A CE CE C 0 1 N N N -14.325 33.911 9.960 0.699 -0.816 -0.209 CE R1A 8 R1A C3 C3 C 0 1 N N N -15.107 35.035 10.619 0.292 -1.590 -1.415 C3 R1A 9 R1A C2 C2 C 0 1 N N N -14.832 36.517 10.511 1.089 -2.768 -1.914 C2 R1A 10 R1A C9 C9 C 0 1 N N N -13.477 36.877 11.119 2.478 -2.396 -2.421 C9 R1A 11 R1A C8 C8 C 0 1 N N N -14.867 36.976 9.056 1.092 -3.954 -0.956 C8 R1A 12 R1A C4 C4 C 0 1 N N N -16.178 34.786 11.384 -0.789 -1.343 -2.171 C4 R1A 13 R1A C5 C5 C 0 1 N N N -16.809 36.073 11.856 -0.935 -2.294 -3.319 C5 R1A 14 R1A C7 C7 C 0 1 N N N -16.862 36.073 13.380 -2.173 -3.172 -3.212 C7 R1A 15 R1A C6 C6 C 0 1 N N N -18.205 36.202 11.251 -0.796 -1.616 -4.675 C6 R1A 16 R1A N1 N1 N 1 1 N N N -15.902 37.085 11.320 0.263 -3.144 -3.096 N1 R1A 17 R1A O1 O1 O 0 1 N N N -16.044 38.334 11.539 0.559 -4.121 -3.857 O1 R1A 18 R1A O O O 0 1 N N N ? ? ? 3.033 1.991 4.569 O R1A 19 R1A HXT HXT H 0 1 N Y N -9.036 30.901 12.313 4.359 1.985 2.580 HXT R1A 20 R1A HA HA H 0 1 N N N -9.956 33.197 9.958 3.924 -0.957 4.497 HA R1A 21 R1A H 1HN H 0 1 N N N -8.433 33.045 8.388 2.788 -0.262 6.427 H R1A 22 R1A H2 2HN H 0 1 N Y N -9.554 32.229 7.525 1.372 -0.888 5.617 H2 R1A 23 R1A HB2 1HB H 0 1 N N N -11.193 30.763 8.618 1.950 -2.147 3.529 HB2 R1A 24 R1A HB3 2HB H 0 1 N N N -11.707 32.506 8.441 2.825 -1.214 2.308 HB3 R1A 25 R1A HE2 1HE H 0 1 N N N -15.010 33.083 9.726 0.372 0.221 -0.308 HE2 R1A 26 R1A HE3 2HE H 0 1 N N N -13.861 34.284 9.035 1.787 -0.825 -0.111 HE3 R1A 27 R1A H91 1H9 H 0 1 N N N -13.171 36.090 11.824 3.190 -2.350 -1.591 H91 R1A 28 R1A H92 2H9 H 0 1 N N N -13.557 37.836 11.651 2.836 -3.137 -3.141 H92 R1A 29 R1A H93 3H9 H 0 1 N N N -12.727 36.964 10.319 2.459 -1.419 -2.912 H93 R1A 30 R1A H81 1H8 H 0 1 N N N -14.364 36.229 8.424 1.578 -3.685 -0.013 H81 R1A 31 R1A H82 2H8 H 0 1 N N N -14.350 37.943 8.964 0.069 -4.274 -0.738 H82 R1A 32 R1A H83 3H8 H 0 1 N N N -15.912 37.086 8.731 1.633 -4.799 -1.393 H83 R1A 33 R1A H4 H4 H 0 1 N N N -16.541 33.799 11.630 -1.490 -0.541 -1.980 H4 R1A 34 R1A H71 1H7 H 0 1 N N N -17.393 35.175 13.728 -2.743 -2.925 -2.311 H71 R1A 35 R1A H72 2H7 H 0 1 N N N -17.393 36.971 13.728 -2.823 -3.028 -4.080 H72 R1A 36 R1A H73 3H7 H 0 1 N N N -15.838 36.073 13.783 -1.893 -4.228 -3.163 H73 R1A 37 R1A H61 1H6 H 0 1 N N N -18.403 35.338 10.600 -1.779 -1.349 -5.073 H61 R1A 38 R1A H62 2H6 H 0 1 N N N -18.264 37.128 10.660 -0.199 -0.703 -4.589 H62 R1A 39 R1A H63 3H6 H 0 1 N N N -18.953 36.233 12.057 -0.304 -2.283 -5.389 H63 R1A 40 # # 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 R1A OXT C SING N N 1 R1A OXT HXT SING N N 2 R1A C CA SING N N 3 R1A C O DOUB N N 4 R1A CA N SING N N 5 R1A CA CB SING N N 6 R1A CA HA SING N N 7 R1A N H SING N N 8 R1A N H2 SING N N 9 R1A CB SG SING N N 10 R1A CB HB2 SING N N 11 R1A CB HB3 SING N N 12 R1A SG SD SING N N 13 R1A SD CE SING N N 14 R1A CE C3 SING N N 15 R1A CE HE2 SING N N 16 R1A CE HE3 SING N N 17 R1A C3 C2 SING N N 18 R1A C3 C4 DOUB N N 19 R1A C2 C9 SING N N 20 R1A C2 C8 SING N N 21 R1A C2 N1 SING N N 22 R1A C9 H91 SING N N 23 R1A C9 H92 SING N N 24 R1A C9 H93 SING N N 25 R1A C8 H81 SING N N 26 R1A C8 H82 SING N N 27 R1A C8 H83 SING N N 28 R1A C4 C5 SING N N 29 R1A C4 H4 SING N N 30 R1A C5 C7 SING N N 31 R1A C5 C6 SING N N 32 R1A C5 N1 SING N N 33 R1A C7 H71 SING N N 34 R1A C7 H72 SING N N 35 R1A C7 H73 SING N N 36 R1A C6 H61 SING N N 37 R1A C6 H62 SING N N 38 R1A C6 H63 SING N N 39 R1A N1 O1 DOUB N N 40 # # 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 R1A SMILES ACDLabs 10.04 "O=C(O)C(N)CSSCC1=CC([N+](=O)C1(C)C)(C)C" R1A SMILES_CANONICAL CACTVS 3.341 "CC1(C)C=C(CSSC[C@H](N)C(O)=O)C(C)(C)[N+]1=O" R1A SMILES CACTVS 3.341 "CC1(C)C=C(CSSC[CH](N)C(O)=O)C(C)(C)[N+]1=O" R1A SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC1(C=C(C([N+]1=O)(C)C)CSSC[C@@H](C(=O)O)N)C" R1A SMILES "OpenEye OEToolkits" 1.5.0 "CC1(C=C(C([N+]1=O)(C)C)CSSCC(C(=O)O)N)C" R1A InChI InChI 1.03 "InChI=1S/C12H20N2O3S2/c1-11(2)5-8(12(3,4)14(11)17)6-18-19-7-9(13)10(15)16/h5,9H,6-7,13H2,1-4H3/p+1/t9-/m0/s1" R1A InChIKey InChI 1.03 VNNWVOADERIRQA-VIFPVBQESA-O # # 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 R1A "SYSTEMATIC NAME" ACDLabs 10.04 "3-{[(2,2,5,5-tetramethyl-1-oxo-2,5-dihydro-1H-pyrrolium-3-yl)methyl]disulfanyl}-L-alanine" R1A "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R)-2-amino-3-[(2,2,5,5-tetramethyl-1-oxo-pyrrol-1-ium-3-yl)methyldisulfanyl]propanoic 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 R1A "Create component" 2005-06-03 RCSB R1A "Modify descriptor" 2011-06-04 RCSB R1A "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id R1A _pdbx_chem_comp_synonyms.name "S-(THIOMETHYL-3-[2,2,5,5-TETRAMETHYL PYRROLINE-1-OXYL]) CYSTEINE" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##