data_SBB # _chem_comp.id SBB _chem_comp.name "N-[2-(1H-INDOL-5-YL)-BUTYL]-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 SBB _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 1IF9 _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 SBB C01 C01 C 0 1 Y N N -3.657 3.720 14.658 -1.774 -0.139 3.226 C01 SBB 1 SBB C02 C02 C 0 1 Y N N -4.007 2.603 15.451 -1.420 -0.041 4.556 C02 SBB 2 SBB C03 C03 C 0 1 Y N N -5.354 2.419 15.838 -0.098 0.161 4.910 C03 SBB 3 SBB C04 C04 C 0 1 Y N N -6.264 3.393 15.393 0.877 0.267 3.935 C04 SBB 4 SBB C05 C05 C 0 1 Y N N -5.900 4.487 14.614 0.537 0.166 2.602 C05 SBB 5 SBB C06 C06 C 0 1 Y N N -4.589 4.684 14.222 -0.795 -0.033 2.237 C06 SBB 6 SBB C07 C07 C 0 1 N N N -4.187 5.890 13.346 -1.166 -0.137 0.810 C07 SBB 7 SBB O08 O08 O 0 1 N N N -5.098 6.587 12.905 -2.327 -0.316 0.496 O08 SBB 8 SBB N09 N09 N 0 1 N N N -2.820 6.167 13.041 -0.218 -0.035 -0.142 N09 SBB 9 SBB C10 C10 C 0 1 N N N -2.161 7.229 12.214 -0.587 -0.138 -1.556 C10 SBB 10 SBB C11 C11 C 0 1 N N S -2.512 8.754 12.167 0.665 0.011 -2.421 C11 SBB 11 SBB C12 C12 C 0 1 N N N -1.238 9.641 12.258 1.662 -1.095 -2.072 C12 SBB 12 SBB C13 C13 C 0 1 N N N -1.542 11.075 12.732 2.914 -0.945 -2.937 C13 SBB 13 SBB S14 S14 S 0 1 N N N -5.878 0.971 16.862 0.344 0.286 6.611 S14 SBB 14 SBB N15 N15 N 0 1 N N N -5.209 -0.410 16.210 0.694 -1.241 7.145 N15 SBB 15 SBB O16 O16 O 0 1 N N N -7.343 0.832 16.835 1.575 0.996 6.638 O16 SBB 16 SBB O17 O17 O 0 1 N N N -5.216 1.182 18.133 -0.842 0.671 7.292 O17 SBB 17 SBB C18 C18 C 0 1 Y N N -6.612 11.130 10.024 0.303 1.750 -7.218 C18 SBB 18 SBB C19 C19 C 0 1 Y N N -6.946 11.230 8.720 -0.213 1.104 -8.275 C19 SBB 19 SBB C20 C20 C 0 1 Y N N -5.369 10.360 10.097 0.185 0.852 -6.067 C20 SBB 20 SBB N21 N21 N 0 1 Y N N -5.993 10.573 7.959 -0.652 -0.134 -7.896 N21 SBB 21 SBB C22 C22 C 0 1 Y N N -5.015 10.033 8.775 -0.423 -0.320 -6.551 C22 SBB 22 SBB C23 C23 C 0 1 Y N N -4.578 9.957 11.190 0.532 0.952 -4.719 C23 SBB 23 SBB C24 C24 C 0 1 Y N N -3.853 9.286 8.507 -0.669 -1.371 -5.674 C24 SBB 24 SBB C25 C25 C 0 1 Y N N -3.393 9.201 10.973 0.286 -0.095 -3.876 C25 SBB 25 SBB C26 C26 C 0 1 Y N N -3.061 8.884 9.618 -0.314 -1.253 -4.348 C26 SBB 26 SBB HC1 HC1 H 0 1 N N N -2.601 3.846 14.364 -2.806 -0.297 2.951 HC1 SBB 27 SBB HC2 HC2 H 0 1 N N N -3.235 1.880 15.765 -2.177 -0.123 5.322 HC2 SBB 28 SBB HC4 HC4 H 0 1 N N N -7.326 3.292 15.671 1.907 0.426 4.218 HC4 SBB 29 SBB HC5 HC5 H 0 1 N N N -6.667 5.214 14.300 1.300 0.248 1.841 HC5 SBB 30 SBB HN9 HN9 H 0 1 N N N -2.207 5.487 13.492 0.707 0.107 0.108 HN9 SBB 31 SBB H101 1H10 H 0 0 N N N -1.073 7.173 12.454 -1.297 0.649 -1.805 H101 SBB 32 SBB H102 2H10 H 0 0 N N N -2.212 6.870 11.159 -1.043 -1.110 -1.742 H102 SBB 33 SBB H11 H11 H 0 1 N N N -3.143 8.907 13.073 1.121 0.983 -2.235 H11 SBB 34 SBB H121 1H12 H 0 0 N N N -0.463 9.163 12.902 1.206 -2.067 -2.258 H121 SBB 35 SBB H122 2H12 H 0 0 N N N -0.686 9.649 11.288 1.936 -1.018 -1.019 H122 SBB 36 SBB H131 1H13 H 0 0 N N N -0.628 11.711 12.797 3.625 -1.733 -2.688 H131 SBB 37 SBB H132 2H13 H 0 0 N N N -2.316 11.553 12.087 2.640 -1.022 -3.989 H132 SBB 38 SBB H133 3H13 H 0 0 N N N -2.093 11.066 13.701 3.371 0.026 -2.751 H133 SBB 39 SBB H151 1H15 H 0 0 N N N -5.498 -1.208 16.774 0.962 -1.383 8.067 H151 SBB 40 SBB H152 2H15 H 0 0 N N N -4.195 -0.345 16.113 0.631 -1.993 6.537 H152 SBB 41 SBB H18 H18 H 0 1 N N N -7.212 11.572 10.836 0.726 2.744 -7.217 H18 SBB 42 SBB H19 H19 H 0 1 N N N -7.839 11.755 8.343 -0.272 1.503 -9.277 H19 SBB 43 SBB H21 H21 H 0 1 N N N -6.009 10.497 6.941 -1.064 -0.784 -8.486 H21 SBB 44 SBB H23 H23 H 0 1 N N N -4.885 10.232 12.212 0.995 1.852 -4.344 H23 SBB 45 SBB H24 H24 H 0 1 N N N -3.575 9.026 7.471 -1.135 -2.277 -6.032 H24 SBB 46 SBB H26 H26 H 0 1 N N N -2.147 8.299 9.419 -0.506 -2.071 -3.669 H26 SBB 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 SBB C01 C02 DOUB Y N 1 SBB C01 C06 SING Y N 2 SBB C01 HC1 SING N N 3 SBB C02 C03 SING Y N 4 SBB C02 HC2 SING N N 5 SBB C03 C04 DOUB Y N 6 SBB C03 S14 SING N N 7 SBB C04 C05 SING Y N 8 SBB C04 HC4 SING N N 9 SBB C05 C06 DOUB Y N 10 SBB C05 HC5 SING N N 11 SBB C06 C07 SING N N 12 SBB C07 O08 DOUB N N 13 SBB C07 N09 SING N N 14 SBB N09 C10 SING N N 15 SBB N09 HN9 SING N N 16 SBB C10 C11 SING N N 17 SBB C10 H101 SING N N 18 SBB C10 H102 SING N N 19 SBB C11 C12 SING N N 20 SBB C11 C25 SING N N 21 SBB C11 H11 SING N N 22 SBB C12 C13 SING N N 23 SBB C12 H121 SING N N 24 SBB C12 H122 SING N N 25 SBB C13 H131 SING N N 26 SBB C13 H132 SING N N 27 SBB C13 H133 SING N N 28 SBB S14 N15 SING N N 29 SBB S14 O16 DOUB N N 30 SBB S14 O17 DOUB N N 31 SBB N15 H151 SING N N 32 SBB N15 H152 SING N N 33 SBB C18 C19 DOUB Y N 34 SBB C18 C20 SING Y N 35 SBB C18 H18 SING N N 36 SBB C19 N21 SING Y N 37 SBB C19 H19 SING N N 38 SBB C20 C22 DOUB Y N 39 SBB C20 C23 SING Y N 40 SBB N21 C22 SING Y N 41 SBB N21 H21 SING N N 42 SBB C22 C24 SING Y N 43 SBB C23 C25 DOUB Y N 44 SBB C23 H23 SING N N 45 SBB C24 C26 DOUB Y N 46 SBB C24 H24 SING N N 47 SBB C25 C26 SING Y N 48 SBB C26 H26 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 SBB SMILES ACDLabs 10.04 "O=S(=O)(N)c1ccc(cc1)C(=O)NCC(c2cc3c(cc2)ncc3)CC" SBB SMILES_CANONICAL CACTVS 3.341 "CC[C@H](CNC(=O)c1ccc(cc1)[S](N)(=O)=O)c2ccc3[nH]ccc3c2" SBB SMILES CACTVS 3.341 "CC[CH](CNC(=O)c1ccc(cc1)[S](N)(=O)=O)c2ccc3[nH]ccc3c2" SBB SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC[C@H](CNC(=O)c1ccc(cc1)S(=O)(=O)N)c2ccc3c(c2)cc[nH]3" SBB SMILES "OpenEye OEToolkits" 1.5.0 "CCC(CNC(=O)c1ccc(cc1)S(=O)(=O)N)c2ccc3c(c2)cc[nH]3" SBB InChI InChI 1.03 "InChI=1S/C19H21N3O3S/c1-2-13(15-5-8-18-16(11-15)9-10-21-18)12-22-19(23)14-3-6-17(7-4-14)26(20,24)25/h3-11,13,21H,2,12H2,1H3,(H,22,23)(H2,20,24,25)/t13-/m1/s1" SBB InChIKey InChI 1.03 FSRPBGBMEKDSIJ-CYBMUJFWSA-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 SBB "SYSTEMATIC NAME" ACDLabs 10.04 "N-[(2S)-2-(1H-indol-5-yl)butyl]-4-sulfamoylbenzamide" SBB "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "N-[(2S)-2-(1H-indol-5-yl)butyl]-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 SBB "Create component" 2001-04-13 RCSB SBB "Modify descriptor" 2011-06-04 RCSB #