data_SBR # _chem_comp.id SBR _chem_comp.name "(R)-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 SBR _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 1IF7 _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 SBR C01 C01 C 0 1 N N N -1.415 7.570 12.424 1.540 0.094 -3.766 C01 SBR 1 SBR C02 C02 C 0 1 N N R -2.483 6.710 13.176 0.829 0.233 -2.419 C02 SBR 2 SBR C03 C03 C 0 1 N N N -2.929 5.587 12.233 1.756 -0.247 -1.301 C03 SBR 3 SBR N04 N04 N 0 1 N N N -3.104 4.297 13.076 1.075 -0.114 -0.010 N04 SBR 4 SBR C05 C05 C 0 1 N N N -4.414 4.216 13.660 1.704 -0.480 1.123 C05 SBR 5 SBR O06 O06 O 0 1 N N N -5.210 5.128 13.456 2.836 -0.920 1.076 O06 SBR 6 SBR C07 C07 C 0 1 Y N N -4.737 3.111 14.416 1.017 -0.346 2.425 C07 SBR 7 SBR C08 C08 C 0 1 Y N N -3.807 2.042 14.642 1.665 -0.724 3.602 C08 SBR 8 SBR C09 C09 C 0 1 Y N N -4.177 0.899 15.420 1.018 -0.595 4.814 C09 SBR 9 SBR C10 C10 C 0 1 Y N N -5.502 0.815 15.991 -0.270 -0.094 4.864 C10 SBR 10 SBR C11 C11 C 0 1 Y N N -6.396 1.894 15.753 -0.918 0.281 3.701 C11 SBR 11 SBR C12 C12 C 0 1 Y N N -6.018 3.015 14.983 -0.280 0.164 2.484 C12 SBR 12 SBR S13 S13 S 0 1 N N N -6.008 -0.371 16.845 -1.089 0.064 6.416 S13 SBR 13 SBR O14 O14 O 0 1 N N N -5.451 -0.309 18.182 -2.479 0.074 6.120 O14 SBR 14 SBR O15 O15 O 0 1 N N N -7.422 -0.295 16.943 -0.441 -0.848 7.290 O15 SBR 15 SBR NP6 NP6 N 0 1 N N N -5.663 -1.683 16.203 -0.744 1.573 7.006 NP6 SBR 16 SBR N17 N17 N 0 1 Y N N -0.968 8.683 13.244 0.653 0.555 -4.837 N17 SBR 17 SBR C18 C18 C 0 1 Y N N -0.034 8.585 14.216 0.585 1.839 -5.303 C18 SBR 18 SBR C19 C19 C 0 1 Y N N 0.142 9.925 14.809 -0.327 1.922 -6.284 C19 SBR 19 SBR C20 C20 C 0 1 Y N N -1.374 9.915 13.176 -0.232 -0.241 -5.527 C20 SBR 20 SBR C21 C21 C 0 1 Y N N -2.334 10.528 12.330 -0.565 -1.589 -5.455 C21 SBR 21 SBR C22 C22 C 0 1 Y N N -2.603 11.909 12.450 -1.523 -2.104 -6.301 C22 SBR 22 SBR C23 C23 C 0 1 Y N N -1.916 12.680 13.420 -2.165 -1.289 -7.223 C23 SBR 23 SBR C24 C24 C 0 1 Y N N -0.957 12.070 14.268 -1.856 0.038 -7.308 C24 SBR 24 SBR C25 C25 C 0 1 Y N N -0.686 10.687 14.147 -0.889 0.581 -6.461 C25 SBR 25 SBR C26 C26 C 0 1 N N N -1.874 6.119 14.470 0.465 1.700 -2.183 C26 SBR 26 SBR HC11 1HC1 H 0 0 N N N -0.558 6.947 12.074 2.448 0.698 -3.762 HC11 SBR 27 SBR HC12 2HC1 H 0 0 N N N -1.790 7.915 11.432 1.800 -0.950 -3.934 HC12 SBR 28 SBR HC2 HC2 H 0 1 N N N -3.357 7.338 13.465 -0.078 -0.370 -2.423 HC2 SBR 29 SBR HC31 1HC3 H 0 0 N N N -3.842 5.849 11.650 2.016 -1.293 -1.469 HC31 SBR 30 SBR HC32 2HC3 H 0 0 N N N -2.237 5.448 11.369 2.664 0.355 -1.296 HC32 SBR 31 SBR HN4 HN4 H 0 1 N N N -2.414 3.562 13.233 0.172 0.236 0.026 HN4 SBR 32 SBR HC8 HC8 H 0 1 N N N -2.793 2.099 14.211 2.670 -1.116 3.565 HC8 SBR 33 SBR HC9 HC9 H 0 1 N N N -3.446 0.088 15.578 1.518 -0.887 5.726 HC9 SBR 34 SBR H11 H11 H 0 1 N N N -7.413 1.860 16.178 -1.924 0.672 3.747 H11 SBR 35 SBR H12 H12 H 0 1 N N N -6.739 3.833 14.820 -0.787 0.458 1.577 H12 SBR 36 SBR HN61 1HN6 H 0 0 N N N -5.996 -2.465 16.766 -1.107 1.855 7.860 HN61 SBR 37 SBR HN62 2HN6 H 0 0 N N N -4.663 -1.756 16.011 -0.179 2.175 6.497 HN62 SBR 38 SBR H18 H18 H 0 1 N N N 0.466 7.634 14.466 1.177 2.665 -4.936 H18 SBR 39 SBR H19 H19 H 0 1 N N N 0.790 10.298 15.619 -0.596 2.810 -6.838 H19 SBR 40 SBR H21 H21 H 0 1 N N N -2.872 9.929 11.576 -0.072 -2.231 -4.740 H21 SBR 41 SBR H22 H22 H 0 1 N N N -3.347 12.383 11.788 -1.778 -3.152 -6.245 H22 SBR 42 SBR H23 H23 H 0 1 N N N -2.128 13.758 13.515 -2.913 -1.709 -7.879 H23 SBR 43 SBR H24 H24 H 0 1 N N N -0.421 12.671 15.021 -2.360 0.666 -8.028 H24 SBR 44 SBR H261 1H26 H 0 0 N N N -2.635 5.505 15.006 1.372 2.304 -2.179 H261 SBR 45 SBR H262 2H26 H 0 0 N N N -0.941 5.542 14.266 -0.195 2.043 -2.980 H262 SBR 46 SBR H263 3H26 H 0 0 N N N -1.438 6.909 15.124 -0.041 1.799 -1.223 H263 SBR 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 SBR C01 C02 SING N N 1 SBR C01 N17 SING N N 2 SBR C01 HC11 SING N N 3 SBR C01 HC12 SING N N 4 SBR C02 C03 SING N N 5 SBR C02 C26 SING N N 6 SBR C02 HC2 SING N N 7 SBR C03 N04 SING N N 8 SBR C03 HC31 SING N N 9 SBR C03 HC32 SING N N 10 SBR N04 C05 SING N N 11 SBR N04 HN4 SING N N 12 SBR C05 O06 DOUB N N 13 SBR C05 C07 SING N N 14 SBR C07 C08 DOUB Y N 15 SBR C07 C12 SING Y N 16 SBR C08 C09 SING Y N 17 SBR C08 HC8 SING N N 18 SBR C09 C10 DOUB Y N 19 SBR C09 HC9 SING N N 20 SBR C10 C11 SING Y N 21 SBR C10 S13 SING N N 22 SBR C11 C12 DOUB Y N 23 SBR C11 H11 SING N N 24 SBR C12 H12 SING N N 25 SBR S13 O14 DOUB N N 26 SBR S13 O15 DOUB N N 27 SBR S13 NP6 SING N N 28 SBR NP6 HN61 SING N N 29 SBR NP6 HN62 SING N N 30 SBR N17 C18 SING Y N 31 SBR N17 C20 SING Y N 32 SBR C18 C19 DOUB Y N 33 SBR C18 H18 SING N N 34 SBR C19 C25 SING Y N 35 SBR C19 H19 SING N N 36 SBR C20 C21 DOUB Y N 37 SBR C20 C25 SING Y N 38 SBR C21 C22 SING Y N 39 SBR C21 H21 SING N N 40 SBR C22 C23 DOUB Y N 41 SBR C22 H22 SING N N 42 SBR C23 C24 SING Y N 43 SBR C23 H23 SING N N 44 SBR C24 C25 DOUB Y N 45 SBR C24 H24 SING N N 46 SBR C26 H261 SING N N 47 SBR C26 H262 SING N N 48 SBR 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 SBR SMILES ACDLabs 10.04 "O=S(=O)(N)c1ccc(cc1)C(=O)NCC(C)Cn3c2ccccc2cc3" SBR SMILES_CANONICAL CACTVS 3.341 "C[C@H](CNC(=O)c1ccc(cc1)[S](N)(=O)=O)Cn2ccc3ccccc23" SBR SMILES CACTVS 3.341 "C[CH](CNC(=O)c1ccc(cc1)[S](N)(=O)=O)Cn2ccc3ccccc23" SBR SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[C@H](CNC(=O)c1ccc(cc1)S(=O)(=O)N)Cn2ccc3c2cccc3" SBR SMILES "OpenEye OEToolkits" 1.5.0 "CC(CNC(=O)c1ccc(cc1)S(=O)(=O)N)Cn2ccc3c2cccc3" SBR 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-/m1/s1" SBR InChIKey InChI 1.03 ZFWHOUCRVSOZJE-CQSZACIVSA-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 SBR "SYSTEMATIC NAME" ACDLabs 10.04 "N-[(2R)-3-(1H-indol-1-yl)-2-methylpropyl]-4-sulfamoylbenzamide" SBR "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "N-[(2R)-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 SBR "Create component" 2001-04-13 RCSB SBR "Modify descriptor" 2011-06-04 RCSB #