data_LS1
# 
_chem_comp.id                                    LS1 
_chem_comp.name                                  N-METHYL-4-{[(2-OXO-1,2-DIHYDRO-3H-INDOL-3-YLIDENE)METHYL]AMINO}BENZENESULFONAMIDE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H15 N3 O3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2001-11-19 
_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                        329.374 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     LS1 
_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        1KE5 
_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 
LS1 N1   N1   N 0 1 N N N -9.533  52.773 40.696 -1.520 -0.226 -4.928 N1   LS1 1  
LS1 C2   C2   C 0 1 N N N -9.969  51.910 39.744 -1.678 -0.193 -3.594 C2   LS1 2  
LS1 C3   C3   C 0 1 N N N -9.339  50.569 39.984 -0.355 -0.018 -2.984 C3   LS1 3  
LS1 C4   C4   C 0 1 Y N N -7.573  49.818 41.853 1.967  0.199  -4.211 C4   LS1 4  
LS1 C5   C5   C 0 1 Y N N -6.805  50.338 43.018 2.576  0.221  -5.450 C5   LS1 5  
LS1 C6   C6   C 0 1 Y N N -6.972  51.751 43.438 1.815  0.090  -6.600 C6   LS1 6  
LS1 C7   C7   C 0 1 Y N N -7.864  52.669 42.668 0.446  -0.062 -6.523 C7   LS1 7  
LS1 C8   C8   C 0 1 Y N N -8.635  52.142 41.526 -0.184 -0.087 -5.284 C8   LS1 8  
LS1 C9   C9   C 0 1 Y N N -8.488  50.753 41.126 0.588  0.051  -4.124 C9   LS1 9  
LS1 O11  O11  O 0 1 N N N -10.711 52.155 38.783 -2.735 -0.290 -2.996 O11  LS1 10 
LS1 C12  C12  C 0 1 N N N -9.492  49.472 39.234 -0.059 0.066  -1.654 C12  LS1 11 
LS1 N17  N17  N 0 1 N N N -10.229 49.451 37.961 -1.055 -0.011 -0.729 N17  LS1 12 
LS1 C20  C20  C 0 1 Y N N -10.248 48.425 37.084 -0.752 0.075  0.632  C20  LS1 13 
LS1 C21  C21  C 0 1 Y N N -9.160  47.397 36.939 -1.766 -0.004 1.578  C21  LS1 14 
LS1 C22  C22  C 0 1 Y N N -9.292  46.332 35.969 -1.463 0.082  2.922  C22  LS1 15 
LS1 C23  C23  C 0 1 Y N N -10.496 46.257 35.134 -0.151 0.248  3.328  C23  LS1 16 
LS1 C24  C24  C 0 1 Y N N -11.572 47.277 35.240 0.860  0.332  2.389  C24  LS1 17 
LS1 C25  C25  C 0 1 Y N N -11.448 48.362 36.222 0.564  0.241  1.043  C25  LS1 18 
LS1 S30  S30  S 0 1 N N N -10.497 45.102 33.813 0.230  0.358  5.044  S30  LS1 19 
LS1 O31  O31  O 0 1 N N N -9.493  45.515 32.890 -0.969 0.775  5.681  O31  LS1 20 
LS1 O32  O32  O 0 1 N N N -11.837 44.979 33.322 1.478  1.033  5.119  O32  LS1 21 
LS1 N33  N33  N 0 1 N N N -10.144 43.598 34.393 0.516  -1.179 5.587  N33  LS1 22 
LS1 C35  C35  C 0 1 N N N -8.943  43.136 35.074 1.599  -1.973 5.001  C35  LS1 23 
LS1 H1N  NH1  H 0 1 N N N -9.833  53.745 40.775 -2.246 -0.333 -5.563 H1N  LS1 24 
LS1 H41  1H4  H 0 1 N N N -7.467  48.767 41.537 2.560  0.300  -3.314 H41  LS1 25 
LS1 H51  1H5  H 0 1 N N N -6.114  49.678 43.569 3.647  0.340  -5.523 H51  LS1 26 
LS1 H61  1H6  H 0 1 N N N -6.431  52.120 44.326 2.298  0.108  -7.566 H61  LS1 27 
LS1 H71  1H7  H 0 1 N N N -7.953  53.734 42.942 -0.135 -0.163 -7.427 H71  LS1 28 
LS1 H121 1H12 H 0 0 N N N -9.008  48.581 39.667 0.964  0.195  -1.336 H121 LS1 29 
LS1 H17N NH17 H 0 0 N N N -9.931  50.275 37.439 -1.974 -0.128 -1.014 H17N LS1 30 
LS1 H211 1H21 H 0 0 N N N -8.247  47.425 37.557 -2.791 -0.134 1.262  H211 LS1 31 
LS1 H221 1H22 H 0 0 N N N -8.485  45.587 35.867 -2.251 0.020  3.658  H221 LS1 32 
LS1 H241 1H24 H 0 0 N N N -12.462 47.229 34.590 1.883  0.462  2.709  H241 LS1 33 
LS1 H251 1H25 H 0 0 N N N -12.245 49.119 36.311 1.355  0.304  0.310  H251 LS1 34 
LS1 H33N NH33 H 0 0 N N N -10.265 42.967 33.601 -0.031 -1.554 6.294  H33N LS1 35 
LS1 H351 1H35 H 0 0 N N N -8.810  43.826 35.940 1.634  -2.951 5.482  H351 LS1 36 
LS1 H352 2H35 H 0 0 N N N -8.704  42.120 35.466 1.419  -2.100 3.933  H352 LS1 37 
LS1 H353 3H35 H 0 0 N N N -8.099  43.396 34.394 2.549  -1.460 5.151  H353 LS1 38 
# 
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 
LS1 N1  C2   SING N N 1  
LS1 N1  C8   SING N N 2  
LS1 N1  H1N  SING N N 3  
LS1 C2  C3   SING N N 4  
LS1 C2  O11  DOUB N N 5  
LS1 C3  C9   SING N N 6  
LS1 C3  C12  DOUB N Z 7  
LS1 C4  C5   DOUB Y N 8  
LS1 C4  C9   SING Y N 9  
LS1 C4  H41  SING N N 10 
LS1 C5  C6   SING Y N 11 
LS1 C5  H51  SING N N 12 
LS1 C6  C7   DOUB Y N 13 
LS1 C6  H61  SING N N 14 
LS1 C7  C8   SING Y N 15 
LS1 C7  H71  SING N N 16 
LS1 C8  C9   DOUB Y N 17 
LS1 C12 N17  SING N N 18 
LS1 C12 H121 SING N N 19 
LS1 N17 C20  SING N N 20 
LS1 N17 H17N SING N N 21 
LS1 C20 C21  DOUB Y N 22 
LS1 C20 C25  SING Y N 23 
LS1 C21 C22  SING Y N 24 
LS1 C21 H211 SING N N 25 
LS1 C22 C23  DOUB Y N 26 
LS1 C22 H221 SING N N 27 
LS1 C23 C24  SING Y N 28 
LS1 C23 S30  SING N N 29 
LS1 C24 C25  DOUB Y N 30 
LS1 C24 H241 SING N N 31 
LS1 C25 H251 SING N N 32 
LS1 S30 O31  DOUB N N 33 
LS1 S30 O32  DOUB N N 34 
LS1 S30 N33  SING N N 35 
LS1 N33 C35  SING N N 36 
LS1 N33 H33N SING N N 37 
LS1 C35 H351 SING N N 38 
LS1 C35 H352 SING N N 39 
LS1 C35 H353 SING N N 40 
# 
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 
LS1 SMILES           ACDLabs              10.04 O=S(=O)(NC)c1ccc(cc1)N/C=C3/c2ccccc2NC3=O                                                                                           
LS1 InChI            InChI                1.02b InChI=1/C16H15N3O3S/c1-17-23(21,22)12-8-6-11(7-9-12)18-10-14-13-4-2-3-5-15(13)19-16(14)20/h2-10,17-18H,1H3,(H,19,20)/b14-10-/f/h19H 
LS1 InChIKey         InChI                1.02b IKASAFLVQIJQOK-IZBROOBRDJ                                                                                                           
LS1 SMILES_CANONICAL CACTVS               3.341 CN[S](=O)(=O)c1ccc(N\C=C2/C(=O)Nc3ccccc23)cc1                                                                                       
LS1 SMILES           CACTVS               3.341 CN[S](=O)(=O)c1ccc(NC=C2C(=O)Nc3ccccc23)cc1                                                                                         
LS1 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CNS(=O)(=O)c1ccc(cc1)N\C=C/2\c3ccccc3NC2=O                                                                                          
LS1 SMILES           "OpenEye OEToolkits" 1.5.0 CNS(=O)(=O)c1ccc(cc1)NC=C2c3ccccc3NC2=O                                                                                             
# 
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 
LS1 "SYSTEMATIC NAME" ACDLabs              10.04 N-methyl-4-{[(Z)-(2-oxo-1,2-dihydro-3H-indol-3-ylidene)methyl]amino}benzenesulfonamide 
LS1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 N-methyl-4-[[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]amino]benzenesulfonamide             
# 
