data_R7A
# 
_chem_comp.id                                    R7A 
_chem_comp.name                                  "3-S-[(4-BROMO-2,2,5,5-TETRAMETHYL-1-OXO-2,5-DIHYDRO-1H-PYRROL-3-YL)METHYL]SULFANYL-L-CYSTEINE" 
_chem_comp.type                                  "L-PEPTIDE LINKING" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C12 H20 Br N2 O3 S2" 
_chem_comp.mon_nstd_parent_comp_id               CYS 
_chem_comp.pdbx_synonyms                         "S-(THIOMETHYL-3-[4-BROMO-2,2,5,5-TETRAMETHYL PYRROLINE-1-OXYL])CYSTEINE" 
_chem_comp.pdbx_formal_charge                    1 
_chem_comp.pdbx_initial_date                     2005-07-19 
_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                        384.333 
_chem_comp.one_letter_code                       C 
_chem_comp.three_letter_code                     R7A 
_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 
R7A OXT O   O  0 1 N Y N -9.061  28.476 -11.927 -4.516 -2.176 -1.634 OXT R7A 1  
R7A C   C   C  0 1 N N N -9.132  28.814 -10.749 -3.680 -1.960 -2.678 C   R7A 2  
R7A CA  CA  C  0 1 N N R -9.745  27.882 -9.718  -2.212 -2.002 -2.290 CA  R7A 3  
R7A N   N   N  0 1 N N N -8.924  27.840 -8.514  -1.522 -3.104 -2.914 N   R7A 4  
R7A CB  CB  C  0 1 N N N -11.135 28.361 -9.307  -1.504 -0.668 -2.540 CB  R7A 5  
R7A SG  SG  S  0 1 N N N -12.284 28.331 -10.645 -2.208 0.715  -1.610 SG  R7A 6  
R7A SD  SD  S  0 1 N N N -12.904 26.443 -10.843 -1.960 0.083  0.332  SD  R7A 7  
R7A CE  CE  C  0 1 N N N -14.660 26.371 -10.982 -0.328 0.744  0.730  CE  R7A 8  
R7A C3  C3  C  0 1 N N N -15.108 24.933 -10.800 0.037  0.381  2.133  C3  R7A 9  
R7A C2  C2  C  0 1 N N N -15.574 24.018 -11.913 -0.338 1.299  3.273  C2  R7A 10 
R7A C9  C9  C  0 1 N N N -16.899 24.534 -12.470 -1.843 1.420  3.492  C9  R7A 11 
R7A C8  C8  C  0 1 N N N -14.519 23.910 -13.012 0.375  2.647  3.233  C8  R7A 12 
R7A C4  C4  C  0 1 N N N -15.130 24.314 -9.625  0.692  -0.712 2.561  C4  R7A 13 
R7A BR4 BR4 BR 0 0 N N N -14.924 25.202 -7.933  1.343  -2.105 1.530  BR4 R7A 14 
R7A C5  C5  C  0 1 N N N -15.339 22.812 -9.767  0.888  -0.751 4.053  C5  R7A 15 
R7A C6  C6  C  0 1 N N N -14.115 22.044 -9.470  2.345  -0.643 4.496  C6  R7A 16 
R7A C7  C7  C  0 1 N N N -16.577 22.330 -8.787  0.125  -1.872 4.755  C7  R7A 17 
R7A N1  N1  N  1 1 N N N -15.748 22.750 -11.207 0.221  0.530  4.417  N1  R7A 18 
R7A O1  O1  O  0 1 N N N -16.194 21.684 -11.788 0.136  0.938  5.620  O1  R7A 19 
R7A O   OXT O  0 1 N N N ?       ?      ?       -4.078 -1.739 -3.815 O   R7A 20 
R7A HXT HXT H  0 1 N Y N -8.784  27.569 -11.980 -5.459 -2.133 -1.904 HXT R7A 21 
R7A HA  HA  H  0 1 N N N -9.807  26.886 -10.180 -2.188 -2.219 -1.215 HA  R7A 22 
R7A H   1HN H  0 1 N N N -9.113  28.647 -7.954  -1.577 -4.016 -2.493 H   R7A 23 
R7A H2  2HN H  0 1 N Y N -7.957  27.830 -8.769  -0.841 -2.910 -3.629 H2  R7A 24 
R7A HB2 1HB H  0 1 N N N -11.044 29.403 -8.966  -1.563 -0.410 -3.602 HB2 R7A 25 
R7A HB3 2HB H  0 1 N N N -11.510 27.700 -8.511  -0.445 -0.741 -2.274 HB3 R7A 26 
R7A HE2 1HE H  0 1 N N N -14.971 26.736 -11.972 0.411  0.332  0.042  HE2 R7A 27 
R7A HE3 2HE H  0 1 N N N -15.119 27.003 -10.207 -0.334 1.830  0.622  HE3 R7A 28 
R7A H91 1H9 H  0 1 N N N -17.296 23.812 -13.199 -2.058 1.722  4.521  H91 R7A 29 
R7A H92 2H9 H  0 1 N N N -16.736 25.503 -12.964 -2.270 2.168  2.817  H92 R7A 30 
R7A H93 3H9 H  0 1 N N N -17.619 24.658 -11.648 -2.337 0.463  3.302  H93 R7A 31 
R7A H81 1H8 H  0 1 N N N -13.936 22.988 -12.871 1.303  2.608  3.812  H81 R7A 32 
R7A H82 2H8 H  0 1 N N N -13.848 24.780 -12.962 0.623  2.921  2.204  H82 R7A 33 
R7A H83 3H8 H  0 1 N N N -15.013 23.884 -13.994 -0.261 3.431  3.655  H83 R7A 34 
R7A H61 1H6 H  0 1 N N N -13.933 21.318 -10.276 2.805  0.260  4.084  H61 R7A 35 
R7A H62 2H6 H  0 1 N N N -14.240 21.510 -8.516  2.413  -0.598 5.587  H62 R7A 36 
R7A H63 3H6 H  0 1 N N N -13.259 22.731 -9.396  2.917  -1.509 4.150  H63 R7A 37 
R7A H71 1H7 H  0 1 N N N -16.968 21.364 -9.139  0.265  -1.813 5.838  H71 R7A 38 
R7A H72 2H7 H  0 1 N N N -17.379 23.082 -8.813  -0.946 -1.801 4.541  H72 R7A 39 
R7A H73 3H7 H  0 1 N N N -16.209 22.223 -7.756  0.479  -2.850 4.414  H73 R7A 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 
R7A OXT C   SING N N 1  
R7A OXT HXT SING N N 2  
R7A C   CA  SING N N 3  
R7A C   O   DOUB N N 4  
R7A CA  N   SING N N 5  
R7A CA  CB  SING N N 6  
R7A CA  HA  SING N N 7  
R7A N   H   SING N N 8  
R7A N   H2  SING N N 9  
R7A CB  SG  SING N N 10 
R7A CB  HB2 SING N N 11 
R7A CB  HB3 SING N N 12 
R7A SG  SD  SING N N 13 
R7A SD  CE  SING N N 14 
R7A CE  C3  SING N N 15 
R7A CE  HE2 SING N N 16 
R7A CE  HE3 SING N N 17 
R7A C3  C2  SING N N 18 
R7A C3  C4  DOUB N N 19 
R7A C2  C9  SING N N 20 
R7A C2  C8  SING N N 21 
R7A C2  N1  SING N N 22 
R7A C9  H91 SING N N 23 
R7A C9  H92 SING N N 24 
R7A C9  H93 SING N N 25 
R7A C8  H81 SING N N 26 
R7A C8  H82 SING N N 27 
R7A C8  H83 SING N N 28 
R7A C4  BR4 SING N N 29 
R7A C4  C5  SING N N 30 
R7A C5  C6  SING N N 31 
R7A C5  C7  SING N N 32 
R7A C5  N1  SING N N 33 
R7A C6  H61 SING N N 34 
R7A C6  H62 SING N N 35 
R7A C6  H63 SING N N 36 
R7A C7  H71 SING N N 37 
R7A C7  H72 SING N N 38 
R7A C7  H73 SING N N 39 
R7A 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 
R7A SMILES           ACDLabs              10.04 "BrC1=C(CSSCC(C(=O)O)N)C([N+](=O)C1(C)C)(C)C"                                                                                             
R7A InChI            InChI                1.02b "InChI=1/C12H19BrN2O3S2/c1-11(2)7(9(13)12(3,4)15(11)18)5-19-20-6-8(14)10(16)17/h8H,5-6,14H2,1-4H3/p+1/t8-/m0/s1/fC12H20BrN2O3S2/h16H/q+1" 
R7A InChIKey         InChI                1.02b XZCZRVQFXDTWAC-LHXUYUJQDP                                                                                                                 
R7A SMILES_CANONICAL CACTVS               3.341 "CC1(C)C(=C(CSSC[C@H](N)C(O)=O)C(C)(C)[N+]1=O)Br"                                                                                         
R7A SMILES           CACTVS               3.341 "CC1(C)C(=C(CSSC[CH](N)C(O)=O)C(C)(C)[N+]1=O)Br"                                                                                          
R7A SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC1(C(=C(C([N+]1=O)(C)C)Br)CSSC[C@@H](C(=O)O)N)C"                                                                                        
R7A SMILES           "OpenEye OEToolkits" 1.5.0 "CC1(C(=C(C([N+]1=O)(C)C)Br)CSSCC(C(=O)O)N)C"                                                                                             
# 
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 
R7A "SYSTEMATIC NAME" ACDLabs              10.04 "3-{[(4-bromo-2,2,5,5-tetramethyl-1-oxo-2,5-dihydro-1H-pyrrolium-3-yl)methyl]disulfanyl}-L-alanine"    
R7A "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R)-2-amino-3-[(4-bromo-2,2,5,5-tetramethyl-1-oxo-pyrrol-1-ium-3-yl)methyldisulfanyl]propanoic acid" 
# 
