data_UA5
# 
_chem_comp.id                                    UA5 
_chem_comp.name                                  "(4-ETHYLPHENYL)SULFAMIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H11 N O3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2006-08-28 
_chem_comp.pdbx_modified_date                    2011-06-04 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        201.243 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     UA5 
_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        2I5X 
_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 
UA5 O3  O3  O 0 1 N N N 18.051 -7.144 29.189 2.030  -3.680 4.111  O3  UA5 1  
UA5 S1  S1  S 0 1 N N N 19.527 -7.139 29.268 1.369  -2.617 4.846  S1  UA5 2  
UA5 O1  O1  O 0 1 N N N 20.084 -8.347 28.633 1.588  -2.481 6.275  O1  UA5 3  
UA5 O2  O2  O 0 1 N N N 19.997 -6.976 30.668 -0.238 -2.783 4.620  O2  UA5 4  
UA5 N1  N1  N 0 1 N N N 19.994 -5.845 28.431 1.756  -1.100 4.103  N1  UA5 5  
UA5 C3  C3  C 0 1 Y N N 21.292 -5.440 28.449 1.800  -1.079 2.676  C3  UA5 6  
UA5 C6  C6  C 0 1 Y N N 21.732 -4.501 29.378 0.764  -0.484 1.955  C6  UA5 7  
UA5 C2  C2  C 0 1 Y N N 23.062 -4.077 29.372 0.807  -0.463 0.561  C2  UA5 8  
UA5 C5  C5  C 0 1 Y N N 23.957 -4.591 28.439 1.885  -1.036 -0.112 C5  UA5 9  
UA5 C7  C7  C 0 1 N N N 25.409 -4.141 28.445 1.931  -1.014 -1.603 C7  UA5 10 
UA5 C8  C8  C 0 1 N N N 25.600 -2.966 27.512 1.267  -2.241 -2.223 C8  UA5 11 
UA5 C4  C4  C 0 1 Y N N 23.517 -5.526 27.506 2.921  -1.631 0.608  C4  UA5 12 
UA5 C1  C1  C 0 1 Y N N 22.186 -5.945 27.509 2.878  -1.652 2.002  C1  UA5 13 
UA5 HO2 HO2 H 0 1 N N N 20.946 -6.941 30.682 -0.792 -2.052 4.982  HO2 UA5 14 
UA5 HN1 HN1 H 0 1 N N N 19.463 -5.079 28.792 1.254  -0.296 4.516  HN1 UA5 15 
UA5 H6  H6  H 0 1 N N N 21.042 -4.099 30.106 -0.081 -0.035 2.470  H6  UA5 16 
UA5 H2  H2  H 0 1 N N N 23.397 -3.347 30.094 -0.005 0.002  0.008  H2  UA5 17 
UA5 H71 1H7 H 0 1 N N N 26.047 -4.974 28.113 1.440  -0.106 -1.989 H71 UA5 18 
UA5 H72 2H7 H 0 1 N N N 25.685 -3.836 29.465 2.973  -0.953 -1.954 H72 UA5 19 
UA5 H81 1H8 H 0 1 N N N 25.646 -2.036 28.098 1.763  -3.162 -1.899 H81 UA5 20 
UA5 H82 2H8 H 0 1 N N N 26.537 -3.093 26.950 1.314  -2.197 -3.315 H82 UA5 21 
UA5 H83 3H8 H 0 1 N N N 24.755 -2.915 26.809 0.213  -2.306 -1.932 H83 UA5 22 
UA5 H4  H4  H 0 1 N N N 24.207 -5.928 26.779 3.765  -2.080 0.092  H4  UA5 23 
UA5 H1  H1  H 0 1 N N N 21.848 -6.665 26.778 3.691  -2.118 2.554  H1  UA5 24 
# 
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 
UA5 O3 S1  DOUB N N 1  
UA5 S1 N1  SING N N 2  
UA5 S1 O1  DOUB N N 3  
UA5 S1 O2  SING N N 4  
UA5 O2 HO2 SING N N 5  
UA5 N1 C3  SING N N 6  
UA5 N1 HN1 SING N N 7  
UA5 C3 C1  SING Y N 8  
UA5 C3 C6  DOUB Y N 9  
UA5 C6 C2  SING Y N 10 
UA5 C6 H6  SING N N 11 
UA5 C2 C5  DOUB Y N 12 
UA5 C2 H2  SING N N 13 
UA5 C5 C4  SING Y N 14 
UA5 C5 C7  SING N N 15 
UA5 C7 C8  SING N N 16 
UA5 C7 H71 SING N N 17 
UA5 C7 H72 SING N N 18 
UA5 C8 H81 SING N N 19 
UA5 C8 H82 SING N N 20 
UA5 C8 H83 SING N N 21 
UA5 C4 C1  DOUB Y N 22 
UA5 C4 H4  SING N N 23 
UA5 C1 H1  SING N N 24 
# 
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 
UA5 SMILES           ACDLabs              10.04 "O=S(=O)(O)Nc1ccc(cc1)CC"                                                          
UA5 SMILES_CANONICAL CACTVS               3.341 "CCc1ccc(N[S](O)(=O)=O)cc1"                                                        
UA5 SMILES           CACTVS               3.341 "CCc1ccc(N[S](O)(=O)=O)cc1"                                                        
UA5 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCc1ccc(cc1)NS(=O)(=O)O"                                                          
UA5 SMILES           "OpenEye OEToolkits" 1.5.0 "CCc1ccc(cc1)NS(=O)(=O)O"                                                          
UA5 InChI            InChI                1.03  "InChI=1S/C8H11NO3S/c1-2-7-3-5-8(6-4-7)9-13(10,11)12/h3-6,9H,2H2,1H3,(H,10,11,12)" 
UA5 InChIKey         InChI                1.03  HXARYYGNSVTEFC-UHFFFAOYSA-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 
UA5 "SYSTEMATIC NAME" ACDLabs              10.04 "(4-ethylphenyl)sulfamic acid" 
UA5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(4-ethylphenyl)sulfamic 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 
UA5 "Create component"  2006-08-28 RCSB 
UA5 "Modify descriptor" 2011-06-04 RCSB 
# 
