data_3UF
# 
_chem_comp.id                                    3UF 
_chem_comp.name                                  "4-[(2-hydroxyethyl)sulfanyl]benzenesulfonamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H11 N O3 S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2014-11-03 
_chem_comp.pdbx_modified_date                    2015-06-26 
_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                        233.308 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     3UF 
_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        4WUP 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
3UF C6  C1  C 0 1 Y N N 14.117 36.904 18.066 1.239  1.413  -0.031 C6  3UF 1  
3UF C5  C2  C 0 1 Y N N 14.279 36.026 19.122 1.627  0.086  -0.061 C5  3UF 2  
3UF O4  O1  O 0 1 N N N 14.155 37.748 21.116 3.426  -1.628 -0.664 O4  3UF 3  
3UF S2  S1  S 0 1 N N N 15.054 36.688 20.595 3.339  -0.329 -0.094 S2  3UF 4  
3UF O1  O2  O 0 1 N N N 15.164 35.538 21.612 4.016  0.801  -0.627 O1  3UF 5  
3UF N3  N1  N 0 1 N N N 16.626 37.316 20.392 3.838  -0.474 1.478  N3  3UF 6  
3UF C10 C3  C 0 1 Y N N 13.799 34.705 19.095 0.674  -0.916 -0.065 C10 3UF 7  
3UF C9  C4  C 0 1 Y N N 13.171 34.230 17.929 -0.669 -0.594 -0.040 C9  3UF 8  
3UF C8  C5  C 0 1 Y N N 12.987 35.105 16.841 -1.062 0.738  -0.009 C8  3UF 9  
3UF C7  C6  C 0 1 Y N N 13.469 36.429 16.908 -0.101 1.742  0.001  C7  3UF 10 
3UF S11 S2  S 0 1 N N N 12.160 34.545 15.316 -2.774 1.153  0.031  S11 3UF 11 
3UF C12 C7  C 0 1 N N N 10.528 35.371 15.348 -3.588 -0.468 0.002  C12 3UF 12 
3UF C13 C8  C 0 1 N N N 10.082 35.759 13.935 -5.105 -0.277 0.032  C13 3UF 13 
3UF O14 O3  O 0 1 N N N 8.682  35.700 13.910 -5.746 -1.554 0.009  O14 3UF 14 
3UF H1  H1  H 0 1 N N N 14.475 37.921 18.127 1.986  2.194  -0.028 H1  3UF 15 
3UF H2  H2  H 0 1 N N N 16.965 37.658 21.269 4.557  -1.084 1.705  H2  3UF 16 
3UF H3  H3  H 0 1 N N N 17.233 36.594 20.059 3.411  0.052  2.173  H3  3UF 17 
3UF H4  H4  H 0 1 N N N 13.911 34.064 19.957 0.980  -1.951 -0.089 H4  3UF 18 
3UF H5  H5  H 0 1 N N N 12.834 33.206 17.869 -1.413 -1.378 -0.044 H5  3UF 19 
3UF H6  H6  H 0 1 N N N 13.340 37.087 16.061 -0.403 2.779  0.025  H6  3UF 20 
3UF H7  H7  H 0 1 N N N 10.596 36.279 15.966 -3.307 -0.999 -0.908 H7  3UF 21 
3UF H8  H8  H 0 1 N N N 9.786  34.686 15.784 -3.276 -1.046 0.871  H8  3UF 22 
3UF H9  H9  H 0 1 N N N 10.502 35.055 13.201 -5.386 0.254  0.942  H9  3UF 23 
3UF H10 H10 H 0 1 N N N 10.420 36.779 13.700 -5.417 0.301  -0.837 H10 3UF 24 
3UF H11 H11 H 0 1 N N N 8.370  35.936 13.044 -6.712 -1.510 0.027  H11 3UF 25 
# 
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 
3UF O14 C13 SING N N 1  
3UF C13 C12 SING N N 2  
3UF S11 C12 SING N N 3  
3UF S11 C8  SING N N 4  
3UF C8  C7  DOUB Y N 5  
3UF C8  C9  SING Y N 6  
3UF C7  C6  SING Y N 7  
3UF C9  C10 DOUB Y N 8  
3UF C6  C5  DOUB Y N 9  
3UF C10 C5  SING Y N 10 
3UF C5  S2  SING N N 11 
3UF N3  S2  SING N N 12 
3UF S2  O4  DOUB N N 13 
3UF S2  O1  DOUB N N 14 
3UF C6  H1  SING N N 15 
3UF N3  H2  SING N N 16 
3UF N3  H3  SING N N 17 
3UF C10 H4  SING N N 18 
3UF C9  H5  SING N N 19 
3UF C7  H6  SING N N 20 
3UF C12 H7  SING N N 21 
3UF C12 H8  SING N N 22 
3UF C13 H9  SING N N 23 
3UF C13 H10 SING N N 24 
3UF O14 H11 SING N N 25 
# 
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 
3UF SMILES           ACDLabs              12.01 "O=S(=O)(c1ccc(SCCO)cc1)N"                                                            
3UF InChI            InChI                1.03  "InChI=1S/C8H11NO3S2/c9-14(11,12)8-3-1-7(2-4-8)13-6-5-10/h1-4,10H,5-6H2,(H2,9,11,12)" 
3UF InChIKey         InChI                1.03  LTXDVFFEVZJDGT-UHFFFAOYSA-N                                                           
3UF SMILES_CANONICAL CACTVS               3.385 "N[S](=O)(=O)c1ccc(SCCO)cc1"                                                          
3UF SMILES           CACTVS               3.385 "N[S](=O)(=O)c1ccc(SCCO)cc1"                                                          
3UF SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1cc(ccc1SCCO)S(=O)(=O)N"                                                            
3UF SMILES           "OpenEye OEToolkits" 1.9.2 "c1cc(ccc1SCCO)S(=O)(=O)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 
3UF "SYSTEMATIC NAME" ACDLabs              12.01 "4-[(2-hydroxyethyl)sulfanyl]benzenesulfonamide" 
3UF "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "4-(2-hydroxyethylsulfanyl)benzenesulfonamide"   
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
3UF "Create component" 2014-11-03 EBI  
3UF "Initial release"  2015-07-01 RCSB 
# 
