data_AL5
# 
_chem_comp.id                                    AL5 
_chem_comp.name                                  "THIOPHENE-2,5-DISULFONIC ACID 2-AMIDE-5-(4-METHYL-BENZYLAMIDE)" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H14 N2 O4 S3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         AL5917 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_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                        346.446 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     AL5 
_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        1BN1 
_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 
AL5 C3   C3   C 0 1 Y N N -5.262 1.917  15.868 0.349  -0.254 -3.046 C3   AL5 1  
AL5 C9   C9   C 0 1 N N N -2.533 6.016  13.996 -0.292 0.714  2.016  C9   AL5 2  
AL5 C10  C10  C 0 1 Y N N -2.073 7.458  14.006 0.402  0.404  3.316  C10  AL5 3  
AL5 C11  C11  C 0 1 Y N N -2.059 8.237  12.836 1.447  -0.499 3.343  C11  AL5 4  
AL5 C12  C12  C 0 1 Y N N -1.630 9.564  12.892 2.085  -0.784 4.536  C12  AL5 5  
AL5 C13  C13  C 0 1 Y N N -1.209 10.118 14.112 1.677  -0.164 5.702  C13  AL5 6  
AL5 C14  C14  C 0 1 Y N N -1.224 9.340  15.266 0.629  0.735  5.677  C14  AL5 7  
AL5 C15  C15  C 0 1 Y N N -1.655 8.018  15.212 -0.006 1.023  4.483  C15  AL5 8  
AL5 C16  C16  C 0 1 N N N -0.706 11.575 14.204 2.373  -0.474 7.003  C16  AL5 9  
AL5 O2A  O2A  O 0 1 N N N -7.342 0.898  16.816 2.040  1.356  -4.062 O2A  AL5 10 
AL5 O1A  O1A  O 0 1 N N N -5.452 0.890  18.209 2.140  -1.097 -4.648 O1A  AL5 11 
AL5 N21  N21  N 0 1 N N N -5.426 -0.670 16.241 0.504  0.391  -5.720 N21  AL5 12 
AL5 S1   S1   S 0 1 N N N -5.923 0.680  16.887 1.439  0.109  -4.382 S1   AL5 13 
AL5 C4   C4   C 0 1 Y N N -3.945 1.918  15.454 -0.136 -1.454 -2.643 C4   AL5 14 
AL5 C5   C5   C 0 1 Y N N -3.663 3.044  14.711 -0.983 -1.502 -1.552 C5   AL5 15 
AL5 C6   C6   C 0 1 Y N N -4.772 3.864  14.585 -1.310 -0.346 -0.923 C6   AL5 16 
AL5 S2   S2   S 0 1 Y N N -6.186 3.290  15.352 -0.400 0.861  -1.871 S2   AL5 17 
AL5 S7   S7   S 0 1 N N N -4.924 5.413  13.825 -2.358 -0.101 0.472  S7   AL5 18 
AL5 O3B  O3B  O 0 1 N N N -6.086 5.417  12.999 -3.220 -1.230 0.511  O3B  AL5 19 
AL5 O4B  O4B  O 0 1 N N N -5.253 6.332  14.866 -2.779 1.253  0.405  O4B  AL5 20 
AL5 N8   N8   N 0 1 N N N -3.674 5.788  13.110 -1.411 -0.211 1.826  N8   AL5 21 
AL5 H91  1H9  H 0 1 N N N -1.690 5.330  13.744 -0.667 1.737  2.039  H91  AL5 22 
AL5 H92  2H9  H 0 1 N N N -2.754 5.661  15.029 0.412  0.605  1.192  H92  AL5 23 
AL5 H11  H11  H 0 1 N N N -2.384 7.807  11.873 1.766  -0.983 2.432  H11  AL5 24 
AL5 H12  H12  H 0 1 N N N -1.623 10.174 11.973 2.902  -1.490 4.557  H12  AL5 25 
AL5 H14  H14  H 0 1 N N N -0.893 9.772  16.225 0.309  1.219  6.588  H14  AL5 26 
AL5 H15  H15  H 0 1 N N N -1.665 7.409  16.131 -0.823 1.729  4.462  H15  AL5 27 
AL5 H161 1H16 H 0 0 N N N -0.371 12.014 15.172 3.205  0.215  7.143  H161 AL5 28 
AL5 H162 2H16 H 0 0 N N N 0.120  11.700 13.466 1.668  -0.364 7.827  H162 AL5 29 
AL5 H163 3H16 H 0 0 N N N -1.495 12.238 13.779 2.748  -1.497 6.980  H163 AL5 30 
AL5 HNL1 1HNL H 0 0 N N N -5.814 -1.397 16.840 0.923  0.610  -6.567 HNL1 AL5 31 
AL5 HNL2 2HNL H 0 0 N N N -4.414 -0.726 16.120 -0.462 0.336  -5.656 HNL2 AL5 32 
AL5 H4   H4   H 0 1 N N N -3.214 1.124  15.686 0.137  -2.359 -3.165 H4   AL5 33 
AL5 H5   H5   H 0 1 N N N -2.674 3.261  14.272 -1.384 -2.444 -1.210 H5   AL5 34 
AL5 HN8  HN8  H 0 1 N N N -3.444 5.093  12.399 -1.598 -0.889 2.495  HN8  AL5 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 
AL5 C3  S1   SING N N 1  
AL5 C3  C4   DOUB Y N 2  
AL5 C3  S2   SING Y N 3  
AL5 C9  C10  SING N N 4  
AL5 C9  N8   SING N N 5  
AL5 C9  H91  SING N N 6  
AL5 C9  H92  SING N N 7  
AL5 C10 C11  DOUB Y N 8  
AL5 C10 C15  SING Y N 9  
AL5 C11 C12  SING Y N 10 
AL5 C11 H11  SING N N 11 
AL5 C12 C13  DOUB Y N 12 
AL5 C12 H12  SING N N 13 
AL5 C13 C14  SING Y N 14 
AL5 C13 C16  SING N N 15 
AL5 C14 C15  DOUB Y N 16 
AL5 C14 H14  SING N N 17 
AL5 C15 H15  SING N N 18 
AL5 C16 H161 SING N N 19 
AL5 C16 H162 SING N N 20 
AL5 C16 H163 SING N N 21 
AL5 O2A S1   DOUB N N 22 
AL5 O1A S1   DOUB N N 23 
AL5 N21 S1   SING N N 24 
AL5 N21 HNL1 SING N N 25 
AL5 N21 HNL2 SING N N 26 
AL5 C4  C5   SING Y N 27 
AL5 C4  H4   SING N N 28 
AL5 C5  C6   DOUB Y N 29 
AL5 C5  H5   SING N N 30 
AL5 C6  S2   SING Y N 31 
AL5 C6  S7   SING N N 32 
AL5 S7  O3B  DOUB N N 33 
AL5 S7  O4B  DOUB N N 34 
AL5 S7  N8   SING N N 35 
AL5 N8  HN8  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 
AL5 SMILES           ACDLabs              10.04 O=S(=O)(c1sc(cc1)S(=O)(=O)NCc2ccc(cc2)C)N                                                                               
AL5 InChI            InChI                1.02b InChI=1/C12H14N2O4S3/c1-9-2-4-10(5-3-9)8-14-21(17,18)12-7-6-11(19-12)20(13,15)16/h2-7,14H,8H2,1H3,(H2,13,15,16)/f/h13H2 
AL5 InChIKey         InChI                1.02b GUNRMHMEAWSZQE-DLGLGFIGCB                                                                                               
AL5 SMILES_CANONICAL CACTVS               3.341 Cc1ccc(CN[S](=O)(=O)c2sc(cc2)[S](N)(=O)=O)cc1                                                                           
AL5 SMILES           CACTVS               3.341 Cc1ccc(CN[S](=O)(=O)c2sc(cc2)[S](N)(=O)=O)cc1                                                                           
AL5 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cc1ccc(cc1)CNS(=O)(=O)c2ccc(s2)S(=O)(=O)N                                                                               
AL5 SMILES           "OpenEye OEToolkits" 1.5.0 Cc1ccc(cc1)CNS(=O)(=O)c2ccc(s2)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 
AL5 "SYSTEMATIC NAME" ACDLabs              10.04 N-(4-methylbenzyl)thiophene-2,5-disulfonamide         
AL5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 N-[(4-methylphenyl)methyl]thiophene-2,5-disulfonamide 
# 
