data_I48
# 
_chem_comp.id                                    I48 
_chem_comp.name                                  N-{3-METHYL-5-[2-(PYRIDIN-4-YLAMINO)-ETHOXY]-PHENYL}-BENZENESULFONAMIDE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H22 N3 O3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    1 
_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                        384.472 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     I48 
_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        1UVT 
_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 
I48 N1   N1   N 1 1 Y N N 45.689 56.138 40.451 -7.537 -1.681 -0.245 N1   I48 1  
I48 C2   C2   C 0 1 Y N N 47.004 55.612 40.520 -6.545 -2.397 0.249  C2   I48 2  
I48 C3   C3   C 0 1 Y N N 48.091 56.496 40.499 -5.301 -1.836 0.453  C3   I48 3  
I48 C4   C4   C 0 1 Y N N 47.900 57.889 40.489 -5.102 -0.494 0.130  C4   I48 4  
I48 C5   C5   C 0 1 Y N N 46.605 58.401 40.398 -6.179 0.229  -0.383 C5   I48 5  
I48 C6   C6   C 0 1 Y N N 45.502 57.548 40.458 -7.389 -0.408 -0.563 C6   I48 6  
I48 NA1  NA1  N 0 1 N N N 49.012 58.793 40.482 -3.863 0.110  0.320  NA1  I48 7  
I48 CA2  CA2  C 0 1 N N N 50.357 58.242 40.426 -3.675 1.521  -0.026 CA2  I48 8  
I48 CA3  CA3  C 0 1 N N N 51.309 58.971 41.391 -2.233 1.932  0.278  CA3  I48 9  
I48 OA4  OA4  O 0 1 N N N 50.767 59.003 42.720 -1.342 1.212  -0.575 OA4  I48 10 
I48 C21  C21  C 0 1 Y N N 51.686 59.241 43.766 -0.083 1.617  -0.261 C21  I48 11 
I48 C22  C22  C 0 1 Y N N 51.638 58.500 44.971 1.005  1.084  -0.933 C22  I48 12 
I48 C23  C23  C 0 1 Y N N 52.214 59.025 46.145 2.289  1.500  -0.610 C23  I48 13 
I48 C24  C24  C 0 1 Y N N 53.018 60.184 46.071 2.480  2.450  0.386  C24  I48 14 
I48 C25  C25  C 0 1 Y N N 53.142 60.871 44.859 1.392  2.979  1.054  C25  I48 15 
I48 C26  C26  C 0 1 Y N N 52.557 60.353 43.696 0.113  2.562  0.737  C26  I48 16 
I48 C27  C27  C 0 1 N N N 54.178 61.957 44.704 1.601  4.008  2.135  C27  I48 17 
I48 NB1  NB1  N 0 1 N N N 52.266 58.231 47.318 3.389  0.965  -1.285 NB1  I48 18 
I48 SB2  SB2  S 0 1 N N N 50.934 58.349 48.264 3.499  -0.671 -1.522 SB2  I48 19 
I48 OBA  OBA  O 0 1 N N N 51.140 57.435 49.360 4.777  -0.891 -2.102 OBA  I48 20 
I48 OBB  OBB  O 0 1 N N N 49.705 58.015 47.585 2.258  -1.063 -2.092 OBB  I48 21 
I48 C31  C31  C 0 1 Y N N 50.725 59.953 48.910 3.557  -1.430 0.067  C31  I48 22 
I48 C32  C32  C 0 1 Y N N 49.441 60.504 48.953 2.396  -1.906 0.649  C32  I48 23 
I48 C33  C33  C 0 1 Y N N 49.327 61.892 49.157 2.441  -2.502 1.895  C33  I48 24 
I48 C34  C34  C 0 1 Y N N 50.390 62.589 49.768 3.647  -2.622 2.560  C34  I48 25 
I48 C35  C35  C 0 1 Y N N 51.642 61.950 49.929 4.808  -2.148 1.978  C35  I48 26 
I48 C36  C36  C 0 1 Y N N 51.798 60.599 49.538 4.763  -1.556 0.730  C36  I48 27 
I48 H1   H1   H 0 1 N N N 44.988 55.596 40.910 -8.401 -2.102 -0.377 H1   I48 28 
I48 H2   H2   H 0 1 N N N 47.179 54.525 40.589 -6.708 -3.436 0.496  H2   I48 29 
I48 H3   H3   H 0 1 N N N 49.115 56.087 40.490 -4.493 -2.428 0.857  H3   I48 30 
I48 H5   H5   H 0 1 N N N 46.452 59.486 40.277 -6.064 1.270  -0.645 H5   I48 31 
I48 H6   H6   H 0 1 N N N 44.490 57.984 40.510 -8.227 0.142  -0.964 H6   I48 32 
I48 HA1  HA1  H 0 1 N N N 48.895 59.782 40.311 -3.124 -0.404 0.682  HA1  I48 33 
I48 HA21 1HA2 H 0 0 N N N 50.354 57.142 40.609 -4.359 2.133  0.562  HA21 I48 34 
I48 HA22 2HA2 H 0 0 N N N 50.754 58.242 39.384 -3.878 1.665  -1.087 HA22 I48 35 
I48 HA31 1HA3 H 0 0 N N N 52.331 58.527 41.374 -2.002 1.706  1.319  HA31 I48 36 
I48 HA32 2HA3 H 0 0 N N N 51.562 59.993 41.025 -2.116 3.002  0.105  HA32 I48 37 
I48 H22  H22  H 0 1 N N N 51.150 57.510 44.995 0.854  0.346  -1.708 H22  I48 38 
I48 H24  H24  H 0 1 N N N 53.551 60.554 46.963 3.478  2.774  0.639  H24  I48 39 
I48 H26  H26  H 0 1 N N N 52.782 60.821 42.723 -0.735 2.977  1.261  H26  I48 40 
I48 H271 1H27 H 0 0 N N N 54.276 62.504 43.737 1.585  5.005  1.695  H271 I48 41 
I48 H272 2H27 H 0 0 N N N 54.027 62.704 45.517 0.805  3.925  2.874  H272 I48 42 
I48 H273 3H27 H 0 0 N N N 55.174 61.532 44.970 2.564  3.839  2.617  H273 I48 43 
I48 HB1  HB1  H 0 1 N N N 52.802 57.389 47.323 4.088  1.551  -1.615 HB1  I48 44 
I48 H32  H32  H 0 1 N N N 48.549 59.866 48.830 1.454  -1.811 0.129  H32  I48 45 
I48 H33  H33  H 0 1 N N N 48.415 62.427 48.841 1.535  -2.872 2.350  H33  I48 46 
I48 H34  H34  H 0 1 N N N 50.243 63.625 50.117 3.683  -3.087 3.534  H34  I48 47 
I48 H35  H35  H 0 1 N N N 52.494 62.503 50.358 5.750  -2.242 2.498  H35  I48 48 
I48 H36  H36  H 0 1 N N N 52.741 60.057 49.720 5.670  -1.185 0.275  H36  I48 49 
# 
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 
I48 N1  C2   SING Y N 1  
I48 N1  C6   DOUB Y N 2  
I48 N1  H1   SING N N 3  
I48 C2  C3   DOUB Y N 4  
I48 C2  H2   SING N N 5  
I48 C3  C4   SING Y N 6  
I48 C3  H3   SING N N 7  
I48 C4  C5   DOUB Y N 8  
I48 C4  NA1  SING N N 9  
I48 C5  C6   SING Y N 10 
I48 C5  H5   SING N N 11 
I48 C6  H6   SING N N 12 
I48 NA1 CA2  SING N N 13 
I48 NA1 HA1  SING N N 14 
I48 CA2 CA3  SING N N 15 
I48 CA2 HA21 SING N N 16 
I48 CA2 HA22 SING N N 17 
I48 CA3 OA4  SING N N 18 
I48 CA3 HA31 SING N N 19 
I48 CA3 HA32 SING N N 20 
I48 OA4 C21  SING N N 21 
I48 C21 C22  DOUB Y N 22 
I48 C21 C26  SING Y N 23 
I48 C22 C23  SING Y N 24 
I48 C22 H22  SING N N 25 
I48 C23 C24  DOUB Y N 26 
I48 C23 NB1  SING N N 27 
I48 C24 C25  SING Y N 28 
I48 C24 H24  SING N N 29 
I48 C25 C26  DOUB Y N 30 
I48 C25 C27  SING N N 31 
I48 C26 H26  SING N N 32 
I48 C27 H271 SING N N 33 
I48 C27 H272 SING N N 34 
I48 C27 H273 SING N N 35 
I48 NB1 SB2  SING N N 36 
I48 NB1 HB1  SING N N 37 
I48 SB2 OBA  DOUB N N 38 
I48 SB2 OBB  DOUB N N 39 
I48 SB2 C31  SING N N 40 
I48 C31 C32  DOUB Y N 41 
I48 C31 C36  SING Y N 42 
I48 C32 C33  SING Y N 43 
I48 C32 H32  SING N N 44 
I48 C33 C34  DOUB Y N 45 
I48 C33 H33  SING N N 46 
I48 C34 C35  SING Y N 47 
I48 C34 H34  SING N N 48 
I48 C35 C36  DOUB Y N 49 
I48 C35 H35  SING N N 50 
I48 C36 H36  SING N N 51 
# 
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 
I48 SMILES           ACDLabs              10.04 O=S(=O)(c1ccccc1)Nc3cc(cc(OCCNc2cc[nH+]cc2)c3)C                                                                                                                          
I48 InChI            InChI                1.02b InChI=1/C20H21N3O3S/c1-16-13-18(23-27(24,25)20-5-3-2-4-6-20)15-19(14-16)26-12-11-22-17-7-9-21-10-8-17/h2-10,13-15,23H,11-12H2,1H3,(H,21,22)/p+1/fC20H22N3O3S/h21-22H/q+1 
I48 InChIKey         InChI                1.02b MPTWCWHNLVMCRW-GYRKYFLFCG                                                                                                                                                
I48 SMILES_CANONICAL CACTVS               3.341 Cc1cc(N[S](=O)(=O)c2ccccc2)cc(OCCNc3cc[nH+]cc3)c1                                                                                                                        
I48 SMILES           CACTVS               3.341 Cc1cc(N[S](=O)(=O)c2ccccc2)cc(OCCNc3cc[nH+]cc3)c1                                                                                                                        
I48 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cc1cc(cc(c1)OCCNc2cc[nH+]cc2)NS(=O)(=O)c3ccccc3                                                                                                                          
I48 SMILES           "OpenEye OEToolkits" 1.5.0 Cc1cc(cc(c1)OCCNc2cc[nH+]cc2)NS(=O)(=O)c3ccccc3                                                                                                                          
# 
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 
I48 "SYSTEMATIC NAME" ACDLabs              10.04 4-[(2-{3-methyl-5-[(phenylsulfonyl)amino]phenoxy}ethyl)amino]pyridinium    
I48 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 N-[3-methyl-5-[2-(pyridin-1-ium-4-ylamino)ethoxy]phenyl]benzenesulfonamide 
# 
