data_R1B
# 
_chem_comp.id                                    R1B 
_chem_comp.name                                  "3-{[(2,2,4,5,5-PENTAMETHYL-1-OXO-2,5-DIHYDRO-1H-PYRROLIUM-3-YL)METHYL]DISULFANYL}-L-ALANINE" 
_chem_comp.type                                  "L-PEPTIDE LINKING" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C13 H23 N2 O3 S2" 
_chem_comp.mon_nstd_parent_comp_id               CYS 
_chem_comp.pdbx_synonyms                         "S-(THIOMETHYL-3-[2,2,4,5,5-PENTAMETHYL PYRROLINE-1-OXYL]) CYSTEINE" 
_chem_comp.pdbx_formal_charge                    1 
_chem_comp.pdbx_initial_date                     2005-06-09 
_chem_comp.pdbx_modified_date                    2009-01-07 
_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                        319.463 
_chem_comp.one_letter_code                       C 
_chem_comp.three_letter_code                     R1B 
_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 
R1B O1   O1   O 0 1 N N N 63.005 41.061 20.871 -4.539 -2.311 -1.135 O1   R1B 1  
R1B N1   N1   N 1 1 N N N 62.679 40.426 19.815 -3.673 -1.859 -0.317 N1   R1B 2  
R1B C2   C2   C 0 1 N N N 62.845 38.987 19.659 -4.015 -1.484 1.078  C2   R1B 3  
R1B C8   C8   C 0 1 N N N 64.308 38.585 19.805 -4.531 -2.738 1.778  C8   R1B 4  
R1B C9   C9   C 0 1 N N N 62.026 38.238 20.714 -5.048 -0.364 1.014  C9   R1B 5  
R1B C5   C5   C 0 1 N N N 62.103 41.074 18.640 -2.249 -1.667 -0.691 C5   R1B 6  
R1B C7   C7   C 0 1 N N N 60.873 41.910 19.001 -1.686 -3.033 -1.072 C7   R1B 7  
R1B C6   C6   C 0 1 N N N 63.141 41.934 17.915 -2.205 -0.658 -1.834 C6   R1B 8  
R1B C4   C4   C 0 1 N N N 61.733 39.872 17.791 -1.708 -1.130 0.615  C4   R1B 9  
R1B C10  C10  C 0 1 N N N 60.884 39.941 16.540 -0.260 -0.779 0.723  C10  R1B 10 
R1B C3   C3   C 0 1 N N N 62.244 38.740 18.292 -2.657 -1.032 1.566  C3   R1B 11 
R1B CE   CE   C 0 1 N N N 62.206 37.395 17.579 -2.503 -0.546 2.971  CE   R1B 12 
R1B SD   SD   S 0 1 N N N 60.615 36.630 17.532 -1.922 1.163  2.967  SD   R1B 13 
R1B SG   SG   S 0 1 N N N 59.912 36.135 19.327 -1.799 1.571  4.980  SG   R1B 14 
R1B CB   CB   C 0 1 N N N 58.818 37.456 19.719 -0.099 1.074  5.352  CB   R1B 15 
R1B CA   CA   C 0 1 N N R 57.416 37.300 19.131 0.957  1.846  4.558  CA   R1B 16 
R1B N    N    N 0 1 N N N 56.599 38.367 19.707 2.280  1.310  4.756  N    R1B 17 
R1B C    C    C 0 1 N N N 56.802 35.941 19.441 0.905  3.341  4.827  C    R1B 18 
R1B O    O    O 0 1 N N N 56.727 35.076 18.562 1.087  3.841  5.930  O    R1B 19 
R1B OXT  OXT  O 0 1 N Y N ?      ?      ?      0.619  4.074  3.724  OXT  R1B 20 
R1B H81  1H8  H 0 1 N N N 64.605 37.966 18.946 -4.321 -2.693 2.851  H81  R1B 21 
R1B H82  2H8  H 0 1 N N N 64.439 38.011 20.734 -5.612 -2.837 1.641  H82  R1B 22 
R1B H83  3H8  H 0 1 N N N 64.935 39.488 19.840 -4.048 -3.631 1.370  H83  R1B 23 
R1B H91  1H9  H 0 1 N N N 61.690 37.275 20.301 -5.059 0.203  1.950  H91  R1B 24 
R1B H92  2H9  H 0 1 N N N 61.151 38.842 20.996 -4.816 0.326  0.196  H92  R1B 25 
R1B H93  3H9  H 0 1 N N N 62.649 38.058 21.603 -6.049 -0.773 0.847  H93  R1B 26 
R1B H71  1H7  H 0 1 N N N 60.695 42.658 18.214 -1.522 -3.644 -0.179 H71  R1B 27 
R1B H72  2H7  H 0 1 N N N 61.045 42.420 19.960 -2.380 -3.564 -1.730 H72  R1B 28 
R1B H73  3H7  H 0 1 N N N 59.995 41.253 19.088 -0.731 -2.923 -1.594 H73  R1B 29 
R1B H61  1H6  H 0 1 N N N 63.393 41.469 16.950 -2.807 0.223  -1.592 H61  R1B 30 
R1B H62  2H6  H 0 1 N N N 64.048 42.012 18.532 -1.177 -0.333 -2.020 H62  R1B 31 
R1B H63  3H6  H 0 1 N N N 62.728 42.939 17.741 -2.598 -1.102 -2.753 H63  R1B 32 
R1B H101 1H10 H 0 0 N N N 61.084 39.060 15.912 0.058  -0.841 1.764  H101 R1B 33 
R1B H102 2H10 H 0 0 N N N 61.130 40.855 15.980 -0.097 0.235  0.357  H102 R1B 34 
R1B H103 3H10 H 0 0 N N N 59.820 39.958 16.819 0.333  -1.470 0.124  H103 R1B 35 
R1B HE3  1HE  H 0 1 N N N 62.862 36.720 18.148 -1.784 -1.175 3.497  HE3  R1B 36 
R1B HE2  2HE  H 0 1 N N N 62.532 37.556 16.541 -3.461 -0.608 3.488  HE2  R1B 37 
R1B HB3  1HB  H 0 1 N N N 59.249 38.369 19.281 0.057  1.227  6.425  HB3  R1B 38 
R1B HB2  2HB  H 0 1 N N N 58.723 37.504 20.814 -0.017 0.000  5.154  HB2  R1B 39 
R1B HA   HA   H 0 1 N N N 57.466 37.367 18.034 0.754  1.723  3.487  HA   R1B 40 
R1B H    1HN  H 0 1 N N N 56.983 38.641 20.589 2.418  0.315  4.695  H    R1B 41 
R1B H2   2HN  H 0 1 N Y N 55.664 38.038 19.839 2.993  1.902  5.149  H2   R1B 42 
R1B HXT  HXT  H 0 1 N Y N -0.383 -0.848 0.193  0.579  5.034  3.922  HXT  R1B 43 
# 
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 
R1B O1  N1   DOUB N N 1  
R1B N1  C2   SING N N 2  
R1B N1  C5   SING N N 3  
R1B C2  C8   SING N N 4  
R1B C2  C9   SING N N 5  
R1B C2  C3   SING N N 6  
R1B C8  H81  SING N N 7  
R1B C8  H82  SING N N 8  
R1B C8  H83  SING N N 9  
R1B C9  H91  SING N N 10 
R1B C9  H92  SING N N 11 
R1B C9  H93  SING N N 12 
R1B C5  C7   SING N N 13 
R1B C5  C6   SING N N 14 
R1B C5  C4   SING N N 15 
R1B C7  H71  SING N N 16 
R1B C7  H72  SING N N 17 
R1B C7  H73  SING N N 18 
R1B C6  H61  SING N N 19 
R1B C6  H62  SING N N 20 
R1B C6  H63  SING N N 21 
R1B C4  C10  SING N N 22 
R1B C4  C3   DOUB N N 23 
R1B C10 H101 SING N N 24 
R1B C10 H102 SING N N 25 
R1B C10 H103 SING N N 26 
R1B C3  CE   SING N N 27 
R1B CE  SD   SING N N 28 
R1B CE  HE3  SING N N 29 
R1B CE  HE2  SING N N 30 
R1B SD  SG   SING N N 31 
R1B SG  CB   SING N N 32 
R1B CB  CA   SING N N 33 
R1B CB  HB3  SING N N 34 
R1B CB  HB2  SING N N 35 
R1B CA  N    SING N N 36 
R1B CA  C    SING N N 37 
R1B CA  HA   SING N N 38 
R1B N   H    SING N N 39 
R1B N   H2   SING N N 40 
R1B C   O    DOUB N N 41 
R1B C   OXT  SING N N 42 
R1B OXT HXT  SING N N 43 
# 
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 
R1B SMILES           ACDLabs              10.04 "O=C(O)C(N)CSSCC1=C(C)C([N+](=O)C1(C)C)(C)C"                                                                                           
R1B InChI            InChI                1.02b "InChI=1/C13H22N2O3S2/c1-8-9(6-19-20-7-10(14)11(16)17)13(4,5)15(18)12(8,2)3/h10H,6-7,14H2,1-5H3/p+1/t10-/m0/s1/fC13H23N2O3S2/h16H/q+1" 
R1B InChIKey         InChI                1.02b VSMNUBYBZGUIDV-CWFFJPLHDP                                                                                                              
R1B SMILES_CANONICAL CACTVS               3.341 "CC1=C(CSSC[C@H](N)C(O)=O)C(C)(C)[N+](=O)C1(C)C"                                                                                       
R1B SMILES           CACTVS               3.341 "CC1=C(CSSC[CH](N)C(O)=O)C(C)(C)[N+](=O)C1(C)C"                                                                                        
R1B SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC1=C(C([N+](=O)C1(C)C)(C)C)CSSC[C@@H](C(=O)O)N"                                                                                      
R1B SMILES           "OpenEye OEToolkits" 1.5.0 "CC1=C(C([N+](=O)C1(C)C)(C)C)CSSCC(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 
R1B "SYSTEMATIC NAME" ACDLabs              10.04 "3-{[(2,2,4,5,5-pentamethyl-1-oxo-2,5-dihydro-1H-pyrrolium-3-yl)methyl]disulfanyl}-L-alanine"    
R1B "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R)-2-amino-3-[(2,2,4,5,5-pentamethyl-1-oxo-pyrrol-1-ium-3-yl)methyldisulfanyl]propanoic acid" 
# 
