data_CXA
# 
_chem_comp.id                                    CXA 
_chem_comp.name                                  PHENYLALANINE-N-SULFONAMIDE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H12 N2 O4 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2002-07-30 
_chem_comp.pdbx_modified_date                    2011-06-04 
_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                        244.268 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     CXA 
_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        1IY7 
_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 
CXA C1   C1   C 0 1 Y N N 5.564 -9.575  12.589 -1.216 -0.198 -1.445 C1   CXA 1  
CXA C2   C2   C 0 1 Y N N 6.470 -8.655  11.984 -0.469 -1.243 -1.957 C2   CXA 2  
CXA C3   C3   C 0 1 Y N N 6.186 -8.088  10.710 0.128  -1.122 -3.197 C3   CXA 3  
CXA C4   C4   C 0 1 Y N N 4.995 -8.433  10.026 -0.018 0.043  -3.925 C4   CXA 4  
CXA C5   C5   C 0 1 Y N N 4.096 -9.343  10.613 -0.765 1.087  -3.414 C5   CXA 5  
CXA C6   C6   C 0 1 Y N N 4.383 -9.905  11.876 -1.368 0.965  -2.176 C6   CXA 6  
CXA C12  C12  C 0 1 N N N 5.836 -10.186 13.959 -1.868 -0.330 -0.093 C12  CXA 7  
CXA C13  C13  C 0 1 N N S 5.371 -9.343  15.225 -0.906 0.164  0.987  C13  CXA 8  
CXA C14  C14  C 0 1 N N N 3.824 -9.165  15.202 -1.559 0.033  2.339  C14  CXA 9  
CXA O15  O15  O 0 1 N N N 3.426 -7.960  14.746 -1.415 -1.098 3.046  O15  CXA 10 
CXA O16  O16  O 0 1 N N N 3.034 -9.988  15.548 -2.211 0.946  2.787  O16  CXA 11 
CXA N17  N17  N 0 1 N N N 5.684 -9.953  16.559 0.318  -0.638 0.956  N17  CXA 12 
CXA S18  S18  S 0 1 N N N 5.524 -9.086  18.072 1.778  0.088  0.671  S18  CXA 13 
CXA N19  N19  N 0 1 N N N 6.509 -7.722  18.308 2.018  1.204  1.870  N19  CXA 14 
CXA O20  O20  O 0 1 N N N 5.908 -9.933  19.161 1.609  0.837  -0.524 O20  CXA 15 
CXA O21  O21  O 0 1 N N N 4.264 -8.405  18.046 2.758  -0.919 0.878  O21  CXA 16 
CXA HC2  HC2  H 0 1 N N N 7.401 -8.379  12.507 -0.354 -2.153 -1.388 HC2  CXA 17 
CXA HC3  HC3  H 0 1 N N N 6.893 -7.377  10.250 0.712  -1.938 -3.597 HC3  CXA 18 
CXA HC4  HC4  H 0 1 N N N 4.768 -7.994  9.040  0.449  0.137  -4.894 HC4  CXA 19 
CXA HC5  HC5  H 0 1 N N N 3.167 -9.615  10.084 -0.881 1.998  -3.983 HC5  CXA 20 
CXA HC6  HC6  H 0 1 N N N 3.667 -10.619 12.316 -1.951 1.781  -1.776 HC6  CXA 21 
CXA H121 1H12 H 0 0 N N N 6.920 -10.430 14.051 -2.115 -1.375 0.090  H121 CXA 22 
CXA H122 2H12 H 0 0 N N N 5.392 -11.207 14.007 -2.780 0.267  -0.070 H122 CXA 23 
CXA HC13 HC13 H 0 0 N N N 5.942 -8.389  15.134 -0.659 1.210  0.803  HC13 CXA 24 
CXA HO15 HO15 H 0 0 N N N 2.482 -7.851  14.732 -1.834 -1.183 3.914  HO15 CXA 25 
CXA HN17 HN17 H 0 0 N N N 6.638 -10.310 16.513 0.273  -1.596 1.102  HN17 CXA 26 
CXA H191 1H19 H 0 0 N N N 6.376 -7.073  17.533 2.827  1.739  1.879  H191 CXA 27 
CXA H192 2H19 H 0 0 N N N 6.416 -7.217  19.189 1.349  1.324  2.562  H192 CXA 28 
# 
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 
CXA C1  C2   DOUB Y N 1  
CXA C1  C6   SING Y N 2  
CXA C1  C12  SING N N 3  
CXA C2  C3   SING Y N 4  
CXA C2  HC2  SING N N 5  
CXA C3  C4   DOUB Y N 6  
CXA C3  HC3  SING N N 7  
CXA C4  C5   SING Y N 8  
CXA C4  HC4  SING N N 9  
CXA C5  C6   DOUB Y N 10 
CXA C5  HC5  SING N N 11 
CXA C6  HC6  SING N N 12 
CXA C12 C13  SING N N 13 
CXA C12 H121 SING N N 14 
CXA C12 H122 SING N N 15 
CXA C13 C14  SING N N 16 
CXA C13 N17  SING N N 17 
CXA C13 HC13 SING N N 18 
CXA C14 O15  SING N N 19 
CXA C14 O16  DOUB N N 20 
CXA O15 HO15 SING N N 21 
CXA N17 S18  SING N N 22 
CXA N17 HN17 SING N N 23 
CXA S18 N19  SING N N 24 
CXA S18 O20  DOUB N N 25 
CXA S18 O21  DOUB N N 26 
CXA N19 H191 SING N N 27 
CXA N19 H192 SING N N 28 
# 
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 
CXA SMILES           ACDLabs              10.04 "O=S(=O)(NC(C(=O)O)Cc1ccccc1)N"                                                                                 
CXA SMILES_CANONICAL CACTVS               3.341 "N[S](=O)(=O)N[C@@H](Cc1ccccc1)C(O)=O"                                                                          
CXA SMILES           CACTVS               3.341 "N[S](=O)(=O)N[CH](Cc1ccccc1)C(O)=O"                                                                            
CXA SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)C[C@@H](C(=O)O)NS(=O)(=O)N"                                                                          
CXA SMILES           "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)CC(C(=O)O)NS(=O)(=O)N"                                                                               
CXA InChI            InChI                1.03  "InChI=1S/C9H12N2O4S/c10-16(14,15)11-8(9(12)13)6-7-4-2-1-3-5-7/h1-5,8,11H,6H2,(H,12,13)(H2,10,14,15)/t8-/m0/s1" 
CXA InChIKey         InChI                1.03  PHGMHLLGXKQIDY-QMMMGPOBSA-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 
CXA "SYSTEMATIC NAME" ACDLabs              10.04 N-sulfamoyl-L-phenylalanine                      
CXA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-3-phenyl-2-(sulfamoylamino)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 
CXA "Create component"  2002-07-30 RCSB 
CXA "Modify descriptor" 2011-06-04 RCSB 
# 
