data_808 # _chem_comp.id 808 _chem_comp.name "N-[(2S)-5-{[5-(trifluoromethyl)furan-2-yl]methyl}-2,3-dihydro-1H-inden-2-yl]propane-2-sulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H20 F3 N O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "(S)-N-(5-((5-(trifluoromethyl)furan-2-yl)methyl)-2,3-dihydro-1H-inden-2-yl)propane-2-sulfonamide" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-11-23 _chem_comp.pdbx_modified_date 2020-06-17 _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 387.417 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 808 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 3PMX _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 808 C1 C1 C 0 1 N N S 2.285 -3.220 16.767 -2.789 -0.435 -0.080 C1 808 1 808 N3 N3 N 0 1 N N N 2.009 -3.106 18.225 -4.155 -0.424 -0.612 N3 808 2 808 C12 C12 C 0 1 Y N N -1.441 3.617 16.727 4.515 -1.584 0.846 C12 808 3 808 C18 C18 C 0 1 N N N 2.553 -1.834 16.160 -1.755 -0.438 -1.226 C18 808 4 808 C21 C21 C 0 1 Y N N 1.181 -1.348 15.853 -0.611 -1.294 -0.724 C21 808 5 808 O21 O21 O 0 1 Y N N -2.448 1.669 17.185 4.096 -0.103 -0.700 O21 808 6 808 C22 C22 C 0 1 Y N N 0.754 -0.045 15.664 0.695 -1.396 -1.170 C22 808 7 808 C24 C24 C 0 1 Y N N -0.610 0.186 15.386 1.577 -2.259 -0.547 C24 808 8 808 C25 C25 C 0 1 N N N -1.099 1.598 15.149 2.999 -2.367 -1.036 C25 808 9 808 C28 C28 C 0 1 Y N N -1.639 2.308 16.337 3.857 -1.365 -0.307 C28 808 10 808 C35 C35 C 0 1 Y N N -2.719 2.626 18.100 4.908 0.496 0.188 C35 808 11 808 C36 C36 C 0 1 N N N -3.616 2.299 19.256 5.409 1.914 0.106 C36 808 12 808 F37 F37 F 0 1 N N N -3.953 3.390 19.999 6.615 1.942 -0.602 F37 808 13 808 F38 F38 F 0 1 N N N -3.044 1.409 20.117 4.463 2.706 -0.553 F38 808 14 808 F39 F39 F 0 1 N N N -4.784 1.725 18.858 5.615 2.411 1.398 F39 808 15 808 C40 C40 C 0 1 Y N N -2.134 3.856 17.878 5.189 -0.383 1.166 C40 808 16 808 C42 C42 C 0 1 Y N N -1.498 -0.918 15.299 1.154 -3.022 0.525 C42 808 17 808 C44 C44 C 0 1 Y N N -1.037 -2.226 15.491 -0.149 -2.921 0.971 C44 808 18 808 C46 C46 C 0 1 Y N N 0.302 -2.430 15.771 -1.035 -2.057 0.348 C46 808 19 808 C47 C47 C 0 1 N N N 1.028 -3.717 16.019 -2.493 -1.765 0.645 C47 808 20 808 S50 S50 S 0 1 N N N 3.275 -2.962 19.323 -5.361 0.347 0.220 S50 808 21 808 O52 O52 O 0 1 N N N 2.688 -2.193 20.393 -6.524 0.130 -0.567 O52 808 22 808 O53 O53 O 0 1 N N N 4.473 -2.478 18.663 -5.262 -0.169 1.540 O53 808 23 808 C54 C54 C 0 1 N N N 3.549 -4.682 19.830 -4.887 2.098 0.184 C54 808 24 808 C55 C55 C 0 1 N N N 2.277 -5.529 19.885 -4.799 2.573 -1.268 C55 808 25 808 C57 C57 C 0 1 N N N 4.560 -5.316 18.876 -5.936 2.926 0.929 C57 808 26 808 H1 H1 H 0 1 N N N 3.142 -3.902 16.663 -2.628 0.414 0.585 H1 808 27 808 HN3 HN3 H 0 1 N N N 1.453 -2.282 18.336 -4.352 -0.870 -1.451 HN3 808 28 808 H12 H12 H 0 1 N N N -0.833 4.339 16.203 4.522 -2.499 1.419 H12 808 29 808 H18 H18 H 0 1 N N N 3.074 -1.171 16.866 -2.188 -0.876 -2.125 H18 808 30 808 H18A H18A H 0 0 N N N 3.178 -1.896 15.257 -1.410 0.576 -1.428 H18A 808 31 808 H22 H22 H 0 1 N N N 1.450 0.778 15.728 1.026 -0.801 -2.008 H22 808 32 808 H25 H25 H 0 1 N N N -0.245 2.183 14.777 3.373 -3.372 -0.845 H25 808 33 808 H25A H25A H 0 0 N N N -1.906 1.545 14.404 3.031 -2.163 -2.106 H25A 808 34 808 H40 H40 H 0 1 N N N -2.205 4.764 18.459 5.811 -0.206 2.032 H40 808 35 808 H42 H42 H 0 1 N N N -2.542 -0.747 15.082 1.842 -3.696 1.013 H42 808 36 808 H44 H44 H 0 1 N N N -1.716 -3.063 15.422 -0.479 -3.518 1.809 H44 808 37 808 H47 H47 H 0 1 N N N 1.279 -4.240 15.085 -2.646 -1.655 1.718 H47 808 38 808 H47A H47A H 0 0 N N N 0.435 -4.420 16.622 -3.126 -2.560 0.250 H47A 808 39 808 H54 H54 H 0 1 N N N 3.931 -4.657 20.861 -3.917 2.222 0.666 H54 808 40 808 H55 H55 H 0 1 N N N 2.531 -6.552 20.199 -5.769 2.449 -1.750 H55 808 41 808 H55A H55A H 0 0 N N N 1.574 -5.088 20.607 -4.514 3.625 -1.290 H55A 808 42 808 H55B H55B H 0 0 N N N 1.811 -5.556 18.889 -4.052 1.983 -1.799 H55B 808 43 808 H57 H57 H 0 1 N N N 4.737 -6.361 19.170 -5.998 2.588 1.963 H57 808 44 808 H57A H57A H 0 0 N N N 4.164 -5.286 17.850 -5.651 3.978 0.907 H57A 808 45 808 H57B H57B H 0 0 N N N 5.506 -4.757 18.920 -6.905 2.802 0.447 H57B 808 46 # # 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 808 C47 C1 SING N N 1 808 C18 C1 SING N N 2 808 C1 N3 SING N N 3 808 C1 H1 SING N N 4 808 N3 S50 SING N N 5 808 N3 HN3 SING N N 6 808 C28 C12 DOUB Y N 7 808 C12 C40 SING Y N 8 808 C12 H12 SING N N 9 808 C21 C18 SING N N 10 808 C18 H18 SING N N 11 808 C18 H18A SING N N 12 808 C22 C21 DOUB Y N 13 808 C46 C21 SING Y N 14 808 C28 O21 SING Y N 15 808 O21 C35 SING Y N 16 808 C24 C22 SING Y N 17 808 C22 H22 SING N N 18 808 C25 C24 SING N N 19 808 C42 C24 DOUB Y N 20 808 C25 C28 SING N N 21 808 C25 H25 SING N N 22 808 C25 H25A SING N N 23 808 C40 C35 DOUB Y N 24 808 C35 C36 SING N N 25 808 F39 C36 SING N N 26 808 C36 F37 SING N N 27 808 C36 F38 SING N N 28 808 C40 H40 SING N N 29 808 C42 C44 SING Y N 30 808 C42 H42 SING N N 31 808 C44 C46 DOUB Y N 32 808 C44 H44 SING N N 33 808 C46 C47 SING N N 34 808 C47 H47 SING N N 35 808 C47 H47A SING N N 36 808 O53 S50 DOUB N N 37 808 S50 C54 SING N N 38 808 S50 O52 DOUB N N 39 808 C57 C54 SING N N 40 808 C54 C55 SING N N 41 808 C54 H54 SING N N 42 808 C55 H55 SING N N 43 808 C55 H55A SING N N 44 808 C55 H55B SING N N 45 808 C57 H57 SING N N 46 808 C57 H57A SING N N 47 808 C57 H57B SING N N 48 # # 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 808 SMILES ACDLabs 12.01 "FC(F)(F)c1oc(cc1)Cc2ccc3c(c2)CC(NS(=O)(=O)C(C)C)C3" 808 SMILES_CANONICAL CACTVS 3.370 "CC(C)[S](=O)(=O)N[C@H]1Cc2ccc(Cc3oc(cc3)C(F)(F)F)cc2C1" 808 SMILES CACTVS 3.370 "CC(C)[S](=O)(=O)N[CH]1Cc2ccc(Cc3oc(cc3)C(F)(F)F)cc2C1" 808 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CC(C)S(=O)(=O)N[C@H]1Cc2ccc(cc2C1)Cc3ccc(o3)C(F)(F)F" 808 SMILES "OpenEye OEToolkits" 1.7.0 "CC(C)S(=O)(=O)NC1Cc2ccc(cc2C1)Cc3ccc(o3)C(F)(F)F" 808 InChI InChI 1.03 "InChI=1S/C18H20F3NO3S/c1-11(2)26(23,24)22-15-9-13-4-3-12(7-14(13)10-15)8-16-5-6-17(25-16)18(19,20)21/h3-7,11,15,22H,8-10H2,1-2H3/t15-/m0/s1" 808 InChIKey InChI 1.03 LONAEEDHLGMMRS-HNNXBMFYSA-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 808 "SYSTEMATIC NAME" ACDLabs 12.01 "N-[(2S)-5-{[5-(trifluoromethyl)furan-2-yl]methyl}-2,3-dihydro-1H-inden-2-yl]propane-2-sulfonamide" 808 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "N-[(2S)-5-[[5-(trifluoromethyl)furan-2-yl]methyl]-2,3-dihydro-1H-inden-2-yl]propane-2-sulfonamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 808 "Create component" 2010-11-23 RCSB 808 "Modify aromatic_flag" 2011-06-04 RCSB 808 "Modify descriptor" 2011-06-04 RCSB 808 "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 808 _pdbx_chem_comp_synonyms.name "(S)-N-(5-((5-(trifluoromethyl)furan-2-yl)methyl)-2,3-dihydro-1H-inden-2-yl)propane-2-sulfonamide" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##