data_885
# 
_chem_comp.id                                    885 
_chem_comp.name                                  1-[(2-AMINO-4-CHLORO-5-METHYLPHENYL)SULFONYL]-L-PROLINE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H15 Cl N2 O4 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "1-(2-AMINO-4-CHLORO-5-METHYLPHENYLSULFONYL)PYRROLIDINE-2-CARBOXYLIC ACID" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2006-03-15 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        318.777 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     885 
_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        2GC8 
_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 
885 C1   C1   C  0 1 N N N -6.674  42.876 111.924 -4.254 1.782  -0.456 C1   885 1  
885 C2   C2   C  0 1 Y N N -7.342  43.365 113.183 -3.144 0.824  -0.109 C2   885 2  
885 C3   C3   C  0 1 Y N N -8.489  44.183 113.052 -1.858 1.297  0.079  C3   885 3  
885 C4   C4   C  0 1 Y N N -9.176  44.687 114.193 -0.838 0.423  0.396  C4   885 4  
885 C5   C5   C  0 1 Y N N -8.724  44.386 115.525 -1.103 -0.935 0.528  C5   885 5  
885 C6   C6   C  0 1 Y N N -7.555  43.569 115.656 -2.395 -1.408 0.339  C6   885 6  
885 C7   C7   C  0 1 Y N N -6.865  43.067 114.509 -3.413 -0.527 0.026  C7   885 7  
885 CL   CL   CL 0 0 N N N -5.457  42.105 114.790 -5.029 -1.116 -0.209 CL   885 8  
885 N1   N1   N  0 1 N N N -9.354  44.846 116.678 -0.073 -1.821 0.849  N1   885 9  
885 S1   S1   S  0 1 N N N -10.583 45.740 113.873 0.800  1.028  0.634  S1   885 10 
885 O1   O1   O  0 1 N N N -10.141 47.092 114.185 1.271  0.409  1.823  O1   885 11 
885 O2   O2   O  0 1 N N N -11.088 45.444 112.540 0.731  2.429  0.407  O2   885 12 
885 N2   N2   N  0 1 N N N -11.763 45.261 115.037 1.735  0.420  -0.590 N2   885 13 
885 C8   C8   C  0 1 N N N -12.391 43.903 114.894 1.846  0.984  -1.948 C8   885 14 
885 C9   C9   C  0 1 N N N -13.790 44.196 114.384 2.285  -0.207 -2.837 C9   885 15 
885 C10  C10  C  0 1 N N N -14.172 45.436 115.175 3.247  -0.967 -1.886 C10  885 16 
885 C11  C11  C  0 1 N N S -12.879 46.253 115.255 2.597  -0.768 -0.501 C11  885 17 
885 C12  C12  C  0 1 N N N -12.576 46.956 116.599 3.665  -0.562 0.542  C12  885 18 
885 O3   O3   O  0 1 N N N -11.778 46.377 117.395 4.568  -1.527 0.777  O3   885 19 
885 O4   O4   O  0 1 N N N -13.168 48.062 116.742 3.708  0.471  1.166  O4   885 20 
885 H11A 1H1  H  0 0 N N N -7.427  42.757 111.131 -4.326 1.877  -1.539 H11A 885 21 
885 H12  2H1  H  0 1 N N N -5.917  43.607 111.603 -5.197 1.403  -0.061 H12  885 22 
885 H13  3H1  H  0 1 N N N -6.190  41.907 112.118 -4.043 2.757  -0.018 H13  885 23 
885 H3   H3   H  0 1 N N N -8.851  44.431 112.065 -1.651 2.353  -0.023 H3   885 24 
885 H6   H6   H  0 1 N N N -7.187  43.327 116.642 -2.605 -2.462 0.440  H6   885 25 
885 HN11 1HN1 H  0 0 N N N -8.678  44.956 117.406 0.803  -1.481 1.089  HN11 885 26 
885 HN12 2HN1 H  0 0 N N N -9.789  45.727 116.491 -0.234 -2.778 0.832  HN12 885 27 
885 H81  1H8  H  0 1 N N N -12.419 43.372 115.857 0.882  1.369  -2.279 H81  885 28 
885 H82  2H8  H  0 1 N N N -11.825 43.247 114.216 2.599  1.772  -1.970 H82  885 29 
885 H91  1H9  H  0 1 N N N -13.801 44.381 113.300 1.431  -0.828 -3.107 H91  885 30 
885 H92  2H9  H  0 1 N N N -14.489 43.358 114.521 2.810  0.143  -3.726 H92  885 31 
885 H101 1H10 H  0 0 N N N -14.968 46.001 114.668 3.290  -2.025 -2.147 H101 885 32 
885 H102 2H10 H  0 0 N N N -14.570 45.189 116.170 4.242  -0.523 -1.909 H102 885 33 
885 H11  H11  H  0 1 N N N -12.979 47.062 114.516 1.993  -1.640 -0.246 H11  885 34 
885 HO3  HO3  H  0 1 N N N -11.665 46.909 118.174 5.254  -1.395 1.446  HO3  885 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 
885 C1  C2   SING N N 1  
885 C1  H11A SING N N 2  
885 C1  H12  SING N N 3  
885 C1  H13  SING N N 4  
885 C2  C3   DOUB Y N 5  
885 C2  C7   SING Y N 6  
885 C3  C4   SING Y N 7  
885 C3  H3   SING N N 8  
885 C4  C5   DOUB Y N 9  
885 C4  S1   SING N N 10 
885 C5  C6   SING Y N 11 
885 C5  N1   SING N N 12 
885 C6  C7   DOUB Y N 13 
885 C6  H6   SING N N 14 
885 C7  CL   SING N N 15 
885 N1  HN11 SING N N 16 
885 N1  HN12 SING N N 17 
885 S1  O1   DOUB N N 18 
885 S1  O2   DOUB N N 19 
885 S1  N2   SING N N 20 
885 N2  C8   SING N N 21 
885 N2  C11  SING N N 22 
885 C8  C9   SING N N 23 
885 C8  H81  SING N N 24 
885 C8  H82  SING N N 25 
885 C9  C10  SING N N 26 
885 C9  H91  SING N N 27 
885 C9  H92  SING N N 28 
885 C10 C11  SING N N 29 
885 C10 H101 SING N N 30 
885 C10 H102 SING N N 31 
885 C11 C12  SING N N 32 
885 C11 H11  SING N N 33 
885 C12 O3   SING N N 34 
885 C12 O4   DOUB N N 35 
885 O3  HO3  SING N N 36 
# 
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 
885 SMILES           ACDLabs              10.04 O=C(O)C2N(S(=O)(=O)c1cc(c(Cl)cc1N)C)CCC2                                                                                         
885 InChI            InChI                1.02b InChI=1/C12H15ClN2O4S/c1-7-5-11(9(14)6-8(7)13)20(18,19)15-4-2-3-10(15)12(16)17/h5-6,10H,2-4,14H2,1H3,(H,16,17)/t10-/m0/s1/f/h16H 
885 InChIKey         InChI                1.02b OWYKAFABUYXQLE-CQYCTHFDDK                                                                                                        
885 SMILES_CANONICAL CACTVS               3.341 Cc1cc(c(N)cc1Cl)[S](=O)(=O)N2CCC[C@H]2C(O)=O                                                                                     
885 SMILES           CACTVS               3.341 Cc1cc(c(N)cc1Cl)[S](=O)(=O)N2CCC[CH]2C(O)=O                                                                                      
885 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cc1cc(c(cc1Cl)N)S(=O)(=O)[N@@]2CCC[C@H]2C(=O)O                                                                                   
885 SMILES           "OpenEye OEToolkits" 1.5.0 Cc1cc(c(cc1Cl)N)S(=O)(=O)N2CCCC2C(=O)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 
885 "SYSTEMATIC NAME" ACDLabs              10.04 1-[(2-amino-4-chloro-5-methylphenyl)sulfonyl]-L-proline                             
885 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(1R,2S)-1-(2-amino-4-chloro-5-methyl-phenyl)sulfonylpyrrolidine-2-carboxylic acid" 
# 
