data_SBS # _chem_comp.id SBS _chem_comp.name "(S)-N-(3-INDOL-1-YL-2-METHYL-PROPYL)-4-SULFAMOYL-BENZAMIDE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H21 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 2001-04-13 _chem_comp.pdbx_modified_date 2011-06-04 _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 371.453 _chem_comp.one_letter_code ? _chem_comp.three_letter_code SBS _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 1IF8 _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 SBS C01 C01 C 0 1 N N N -0.693 8.131 12.634 -1.585 0.258 3.749 C01 SBS 1 SBS C02 C02 C 0 1 N N S -1.324 6.959 13.485 -0.866 0.368 2.403 C02 SBS 2 SBS C03 C03 C 0 1 N N N -2.653 6.488 12.888 -1.801 -0.100 1.286 C03 SBS 3 SBS N04 N04 N 0 1 N N N -2.996 5.167 13.583 -1.112 0.005 -0.002 N04 SBS 4 SBS C05 C05 C 0 1 N N N -4.352 5.113 14.112 -1.746 -0.354 -1.136 C05 SBS 5 SBS O06 O06 O 0 1 N N N -5.082 6.097 13.951 -2.888 -0.767 -1.089 O06 SBS 6 SBS C07 C07 C 0 1 Y N N -4.764 3.931 14.789 -1.051 -0.248 -2.437 C07 SBS 7 SBS C08 C08 C 0 1 Y N N -3.871 2.829 14.944 -1.704 -0.620 -3.613 C08 SBS 8 SBS C09 C09 C 0 1 Y N N -4.272 1.638 15.634 -1.050 -0.518 -4.823 C09 SBS 9 SBS C10 C10 C 0 1 Y N N -5.604 1.514 16.202 0.249 -0.048 -4.873 C10 SBS 10 SBS C11 C11 C 0 1 Y N N -6.485 2.634 16.031 0.902 0.322 -3.711 C11 SBS 11 SBS C12 C12 C 0 1 Y N N -6.076 3.809 15.341 0.258 0.230 -2.495 C12 SBS 12 SBS S13 S13 S 0 1 N N N -6.115 0.234 17.007 1.077 0.078 -6.423 S13 SBS 13 SBS O14 O14 O 0 1 N N N -5.522 0.244 18.334 2.466 0.057 -6.122 O14 SBS 14 SBS O15 O15 O 0 1 N N N -7.544 0.317 17.129 0.411 -0.827 -7.292 O15 SBS 15 SBS NP6 NP6 N 0 1 N N N -5.828 -1.103 16.289 0.770 1.589 -7.027 NP6 SBS 16 SBS NP7 NP7 N 0 1 Y N N 0.601 8.497 13.244 -0.690 0.706 4.819 NP7 SBS 17 SBS C18 C18 C 0 1 Y N N 1.820 7.862 12.956 -0.593 1.993 5.274 C18 SBS 18 SBS C19 C19 C 0 1 Y N N 2.884 8.531 13.787 0.317 2.062 6.258 C19 SBS 19 SBS C20 C20 C 0 1 Y N N 0.839 9.481 14.164 0.173 -0.104 5.519 C20 SBS 20 SBS C21 C21 C 0 1 Y N N -0.067 10.427 14.794 0.474 -1.461 5.459 C21 SBS 21 SBS C22 C22 C 0 1 Y N N 0.423 11.367 15.748 1.416 -1.991 6.313 C22 SBS 22 SBS C23 C23 C 0 1 Y N N 1.828 11.381 16.091 2.074 -1.184 7.231 C23 SBS 23 SBS C24 C24 C 0 1 Y N N 2.742 10.439 15.459 1.798 0.151 7.304 C24 SBS 24 SBS C25 C25 C 0 1 Y N N 2.237 9.486 14.489 0.846 0.710 6.448 C25 SBS 25 SBS C26 C26 C 0 1 N N N -1.606 7.434 14.937 0.386 -0.508 2.421 C26 SBS 26 SBS HC11 1HC1 H 0 0 N N N -0.602 7.876 11.552 -2.478 0.883 3.736 HC11 SBS 27 SBS HC12 2HC1 H 0 0 N N N -1.379 9.002 12.526 -1.870 -0.779 3.925 HC12 SBS 28 SBS HC2 HC2 H 0 1 N N N -0.588 6.121 13.478 -0.581 1.405 2.227 HC2 SBS 29 SBS HC31 1HC3 H 0 0 N N N -3.464 7.249 12.960 -2.086 -1.137 1.462 HC31 SBS 30 SBS HC32 2HC3 H 0 0 N N N -2.635 6.410 11.775 -2.693 0.525 1.273 HC32 SBS 31 SBS HN4 HN4 H 0 1 N N N -2.362 4.374 13.686 -0.200 0.334 -0.040 HN4 SBS 32 SBS HC8 HC8 H 0 1 N N N -2.853 2.899 14.523 -2.719 -0.988 -3.575 HC8 SBS 33 SBS HC9 HC9 H 0 1 N N N -3.549 0.810 15.728 -1.554 -0.805 -5.734 HC9 SBS 34 SBS H11 H11 H 0 1 N N N -7.507 2.590 16.442 1.917 0.688 -3.757 H11 SBS 35 SBS H12 H12 H 0 1 N N N -6.790 4.642 15.231 0.769 0.520 -1.588 H12 SBS 36 SBS HN61 1HN6 H 0 0 N N N -6.154 -1.921 16.803 1.143 1.854 -7.882 HN61 SBS 37 SBS HN62 2HN6 H 0 0 N N N -4.835 -1.188 16.068 0.218 2.208 -6.525 HN62 SBS 38 SBS H18 H18 H 0 1 N N N 1.919 7.028 12.240 -1.164 2.829 4.898 H18 SBS 39 SBS H19 H19 H 0 1 N N N 3.968 8.349 13.868 0.605 2.948 6.805 H19 SBS 40 SBS H21 H21 H 0 1 N N N -1.141 10.431 14.544 -0.032 -2.097 4.748 H21 SBS 41 SBS H22 H22 H 0 1 N N N -0.278 12.077 16.216 1.646 -3.045 6.267 H22 SBS 42 SBS H23 H23 H 0 1 N N N 2.201 12.107 16.832 2.810 -1.616 7.893 H23 SBS 43 SBS H24 H24 H 0 1 N N N 3.815 10.447 15.714 2.314 0.773 8.020 H24 SBS 44 SBS H261 1H26 H 0 0 N N N -2.051 6.606 15.537 0.101 -1.546 2.597 H261 SBS 45 SBS H262 2H26 H 0 0 N N N -0.693 7.853 15.421 0.899 -0.430 1.462 H262 SBS 46 SBS H263 3H26 H 0 0 N N N -2.240 8.350 14.957 1.052 -0.175 3.217 H263 SBS 47 # 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 SBS C01 C02 SING N N 1 SBS C01 NP7 SING N N 2 SBS C01 HC11 SING N N 3 SBS C01 HC12 SING N N 4 SBS C02 C03 SING N N 5 SBS C02 C26 SING N N 6 SBS C02 HC2 SING N N 7 SBS C03 N04 SING N N 8 SBS C03 HC31 SING N N 9 SBS C03 HC32 SING N N 10 SBS N04 C05 SING N N 11 SBS N04 HN4 SING N N 12 SBS C05 O06 DOUB N N 13 SBS C05 C07 SING N N 14 SBS C07 C08 DOUB Y N 15 SBS C07 C12 SING Y N 16 SBS C08 C09 SING Y N 17 SBS C08 HC8 SING N N 18 SBS C09 C10 DOUB Y N 19 SBS C09 HC9 SING N N 20 SBS C10 C11 SING Y N 21 SBS C10 S13 SING N N 22 SBS C11 C12 DOUB Y N 23 SBS C11 H11 SING N N 24 SBS C12 H12 SING N N 25 SBS S13 O14 DOUB N N 26 SBS S13 O15 DOUB N N 27 SBS S13 NP6 SING N N 28 SBS NP6 HN61 SING N N 29 SBS NP6 HN62 SING N N 30 SBS NP7 C18 SING Y N 31 SBS NP7 C20 SING Y N 32 SBS C18 C19 DOUB Y N 33 SBS C18 H18 SING N N 34 SBS C19 C25 SING Y N 35 SBS C19 H19 SING N N 36 SBS C20 C21 DOUB Y N 37 SBS C20 C25 SING Y N 38 SBS C21 C22 SING Y N 39 SBS C21 H21 SING N N 40 SBS C22 C23 DOUB Y N 41 SBS C22 H22 SING N N 42 SBS C23 C24 SING Y N 43 SBS C23 H23 SING N N 44 SBS C24 C25 DOUB Y N 45 SBS C24 H24 SING N N 46 SBS C26 H261 SING N N 47 SBS C26 H262 SING N N 48 SBS C26 H263 SING N N 49 # 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 SBS SMILES ACDLabs 10.04 "O=S(=O)(N)c1ccc(cc1)C(=O)NCC(C)Cn3c2ccccc2cc3" SBS SMILES_CANONICAL CACTVS 3.341 "C[C@@H](CNC(=O)c1ccc(cc1)[S](N)(=O)=O)Cn2ccc3ccccc23" SBS SMILES CACTVS 3.341 "C[CH](CNC(=O)c1ccc(cc1)[S](N)(=O)=O)Cn2ccc3ccccc23" SBS SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[C@@H](CNC(=O)c1ccc(cc1)S(=O)(=O)N)Cn2ccc3c2cccc3" SBS SMILES "OpenEye OEToolkits" 1.5.0 "CC(CNC(=O)c1ccc(cc1)S(=O)(=O)N)Cn2ccc3c2cccc3" SBS InChI InChI 1.03 "InChI=1S/C19H21N3O3S/c1-14(13-22-11-10-15-4-2-3-5-18(15)22)12-21-19(23)16-6-8-17(9-7-16)26(20,24)25/h2-11,14H,12-13H2,1H3,(H,21,23)(H2,20,24,25)/t14-/m0/s1" SBS InChIKey InChI 1.03 ZFWHOUCRVSOZJE-AWEZNQCLSA-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 SBS "SYSTEMATIC NAME" ACDLabs 10.04 "N-[(2S)-3-(1H-indol-1-yl)-2-methylpropyl]-4-sulfamoylbenzamide" SBS "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "N-[(2S)-3-indol-1-yl-2-methyl-propyl]-4-sulfamoyl-benzamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site SBS "Create component" 2001-04-13 RCSB SBS "Modify descriptor" 2011-06-04 RCSB #