data_MRX
# 
_chem_comp.id                                    MRX 
_chem_comp.name                                  5-bromo-3-(pyrrolidin-1-ylsulfonyl)-1H-indole-2-carboxamide 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H14 Br N3 O3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-11-08 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        372.238 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     MRX 
_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        2RF2 
_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 
MRX BR   BR   BR 0 0 N N N 6.883  10.392 17.971 4.360  0.709  -0.088 BR   MRX 1  
MRX C6   C6   C  0 1 Y N N 7.561  11.722 16.807 2.858  -0.405 0.190  C6   MRX 2  
MRX C1   C1   C  0 1 Y N N 8.851  12.212 16.975 1.626  0.000  -0.238 C1   MRX 3  
MRX C5   C5   C  0 1 Y N N 6.742  12.163 15.754 3.018  -1.632 0.823  C5   MRX 4  
MRX C4   C4   C  0 1 Y N N 7.241  13.094 14.835 1.938  -2.461 1.029  C4   MRX 5  
MRX C3   C3   C  0 1 Y N N 8.519  13.585 15.023 0.673  -2.070 0.602  C3   MRX 6  
MRX N9   N9   N  0 1 Y N N 9.260  14.519 14.307 -0.567 -2.663 0.663  N9   MRX 7  
MRX C8   C8   C  0 1 Y N N 10.512 14.751 14.837 -1.492 -1.821 0.077  C8   MRX 8  
MRX C18  C18  C  0 1 N N N 11.286 15.737 14.172 -2.931 -2.095 -0.055 C18  MRX 9  
MRX N20  N20  N  0 1 N N N 12.601 16.195 14.503 -3.424 -3.296 0.308  N20  MRX 10 
MRX O19  O19  O  0 1 N N N 10.735 16.303 13.186 -3.676 -1.239 -0.493 O19  MRX 11 
MRX C7   C7   C  0 1 Y N N 10.607 13.889 15.951 -0.861 -0.698 -0.357 C7   MRX 12 
MRX C2   C2   C  0 1 Y N N 9.353  13.156 16.083 0.512  -0.823 -0.034 C2   MRX 13 
MRX S10  S10  S  0 1 N N N 11.927 13.691 17.065 -1.618 0.670  -1.170 S10  MRX 14 
MRX O16  O16  O  0 1 N N N 13.138 14.389 16.494 -0.563 1.424  -1.752 O16  MRX 15 
MRX O17  O17  O  0 1 N N N 11.778 12.357 17.523 -2.702 0.141  -1.921 O17  MRX 16 
MRX N11  N11  N  0 1 N N N 11.578 14.615 18.569 -2.286 1.629  0.004  N11  MRX 17 
MRX C15  C15  C  0 1 N N N 11.650 16.113 18.661 -1.609 2.738  0.692  C15  MRX 18 
MRX C14  C14  C  0 1 N N N 10.952 16.585 19.910 -2.607 3.320  1.715  C14  MRX 19 
MRX C13  C13  C  0 1 N N N 10.687 15.228 20.584 -3.595 2.145  1.943  C13  MRX 20 
MRX C12  C12  C  0 1 N N N 10.459 14.267 19.461 -3.659 1.516  0.527  C12  MRX 21 
MRX H1   H1   H  0 1 N N N 9.461  11.862 17.794 1.512  0.954  -0.733 H1   MRX 22 
MRX H5   H5   H  0 1 N N N 5.735  11.787 15.654 3.999  -1.939 1.155  H5   MRX 23 
MRX H4   H4   H  0 1 N N N 6.641  13.421 13.999 2.073  -3.415 1.518  H4   MRX 24 
MRX HN9  HN9  H  0 1 N N N 8.918  14.978 13.487 -0.759 -3.530 1.053  HN9  MRX 25 
MRX H201 1H20 H  0 0 N N N 12.944 15.686 15.292 -2.830 -3.978 0.658  H201 MRX 26 
MRX H202 2H20 H  0 0 N N N 13.100 16.914 14.019 -4.373 -3.477 0.221  H202 MRX 27 
MRX H151 1H15 H  0 0 N N N 12.704 16.425 18.693 -0.723 2.369  1.207  H151 MRX 28 
MRX H152 2H15 H  0 0 N N N 11.157 16.554 17.782 -1.328 3.506  -0.030 H152 MRX 29 
MRX H141 1H14 H  0 0 N N N 11.576 17.253 20.523 -2.099 3.583  2.643  H141 MRX 30 
MRX H142 2H14 H  0 0 N N N 10.056 17.199 19.737 -3.125 4.184  1.299  H142 MRX 31 
MRX H131 1H13 H  0 0 N N N 9.805  15.281 21.239 -3.198 1.438  2.671  H131 MRX 32 
MRX H132 2H13 H  0 0 N N N 11.528 14.918 21.222 -4.574 2.512  2.251  H132 MRX 33 
MRX H121 1H12 H  0 0 N N N 9.479  14.406 18.981 -4.353 2.070  -0.106 H121 MRX 34 
MRX H122 2H12 H  0 0 N N N 10.436 13.211 19.767 -3.956 0.469  0.590  H122 MRX 35 
# 
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 
MRX O19 C18  DOUB Y N 1  
MRX C18 N20  SING N N 2  
MRX C18 C8   SING N N 3  
MRX N9  C8   SING Y N 4  
MRX N9  C3   SING N N 5  
MRX C4  C3   DOUB Y N 6  
MRX C4  C5   SING Y N 7  
MRX C8  C7   DOUB N N 8  
MRX C3  C2   SING Y N 9  
MRX C5  C6   DOUB Y N 10 
MRX C7  C2   SING Y N 11 
MRX C7  S10  SING N N 12 
MRX C2  C1   DOUB Y N 13 
MRX O16 S10  DOUB N N 14 
MRX C6  C1   SING N N 15 
MRX C6  BR   SING N N 16 
MRX S10 O17  DOUB N N 17 
MRX S10 N11  SING N N 18 
MRX N11 C15  SING Y N 19 
MRX N11 C12  SING N N 20 
MRX C15 C14  SING Y N 21 
MRX C12 C13  SING N N 22 
MRX C14 C13  SING N N 23 
MRX C1  H1   SING N N 24 
MRX C5  H5   SING N N 25 
MRX C4  H4   SING N N 26 
MRX N9  HN9  SING N N 27 
MRX N20 H201 SING N N 28 
MRX N20 H202 SING N N 29 
MRX C15 H151 SING N N 30 
MRX C15 H152 SING N N 31 
MRX C14 H141 SING N N 32 
MRX C14 H142 SING N N 33 
MRX C13 H131 SING N N 34 
MRX C13 H132 SING N N 35 
MRX C12 H121 SING N N 36 
MRX C12 H122 SING N N 37 
# 
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 
MRX SMILES           ACDLabs              10.04 O=S(=O)(c2c1cc(Br)ccc1nc2C(=O)N)N3CCCC3                                                                                      
MRX InChI            InChI                1.02b InChI=1/C13H14BrN3O3S/c14-8-3-4-10-9(7-8)12(11(16-10)13(15)18)21(19,20)17-5-1-2-6-17/h3-4,7,16H,1-2,5-6H2,(H2,15,18)/f/h15H2 
MRX InChIKey         InChI                1.02b FEPUPYVRZUWCQB-YHSKDTNECE                                                                                                    
MRX SMILES_CANONICAL CACTVS               3.341 NC(=O)c1[nH]c2ccc(Br)cc2c1[S](=O)(=O)N3CCCC3                                                                                 
MRX SMILES           CACTVS               3.341 NC(=O)c1[nH]c2ccc(Br)cc2c1[S](=O)(=O)N3CCCC3                                                                                 
MRX SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc2c(cc1Br)c(c([nH]2)C(=O)N)S(=O)(=O)N3CCCC3                                                                               
MRX SMILES           "OpenEye OEToolkits" 1.5.0 c1cc2c(cc1Br)c(c([nH]2)C(=O)N)S(=O)(=O)N3CCCC3                                                                               
# 
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 
MRX "SYSTEMATIC NAME" ACDLabs              10.04 5-bromo-3-(pyrrolidin-1-ylsulfonyl)-1H-indole-2-carboxamide 
MRX "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 5-bromo-3-pyrrolidin-1-ylsulfonyl-1H-indole-2-carboxamide   
# 
