data_0C1 # _chem_comp.id 0C1 _chem_comp.name "6-(2,5-difluorobenzyl)-N-(methylsulfonyl)-8-(2-oxo-1,2-dihydropyridin-3-yl)-3,6-dihydro-2H-furo[2,3-e]indole-7-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H19 F2 N3 O5 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-11-29 _chem_comp.pdbx_modified_date 2012-01-20 _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 499.487 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 0C1 _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 3UPH _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 0C1 C1 C1 C 0 1 Y N N 25.929 41.277 47.832 -2.679 3.332 -1.066 C1 0C1 1 0C1 C2 C2 C 0 1 Y N N 25.968 41.483 46.448 -1.385 2.886 -1.224 C2 0C1 2 0C1 C3 C3 C 0 1 Y N N 29.486 44.719 42.702 3.328 3.292 1.901 C3 0C1 3 0C1 C4 C4 C 0 1 Y N N 29.038 43.763 41.794 2.438 4.006 1.121 C4 0C1 4 0C1 C5 C5 C 0 1 Y N N 27.611 44.208 44.153 2.962 1.351 0.540 C5 0C1 5 0C1 C6 C6 C 0 1 Y N N 24.499 43.460 46.710 -2.075 0.693 -0.478 C6 0C1 6 0C1 C7 C7 C 0 1 Y N N 23.925 44.421 45.846 -1.438 -0.611 -0.258 C7 0C1 7 0C1 C8 C8 C 0 1 Y N N 25.207 42.142 48.624 -3.672 2.477 -0.621 C8 0C1 8 0C1 C9 C9 C 0 1 Y N N 27.145 43.226 43.246 2.077 2.067 -0.243 C9 0C1 9 0C1 C10 C10 C 0 1 Y N N 25.260 42.582 45.912 -1.068 1.561 -0.929 C10 0C1 10 0C1 C11 C11 C 0 1 Y N N 24.498 43.206 48.086 -3.396 1.152 -0.333 C11 0C1 11 0C1 C12 C12 C 0 1 Y N N 28.769 44.938 43.866 3.593 1.965 1.609 C12 0C1 12 0C1 C13 C13 C 0 1 Y N N 27.884 43.038 42.067 1.811 3.394 0.048 C13 0C1 13 0C1 C14 C14 C 0 1 Y N N 24.380 44.160 44.553 -0.099 -0.452 -0.582 C14 0C1 14 0C1 C15 C15 C 0 1 N N N 22.523 47.470 47.618 -3.253 -3.905 -0.215 C15 0C1 15 0C1 C16 C16 C 0 1 N N N 23.378 46.369 47.243 -2.641 -2.745 -0.696 C16 0C1 16 0C1 C17 C17 C 0 1 N N N 21.406 47.703 46.912 -3.312 -4.141 1.118 C17 0C1 17 0C1 C18 C18 C 0 1 N N N 23.087 45.531 46.220 -2.093 -1.847 0.212 C18 0C1 18 0C1 C19 C19 C 0 1 N N N 21.801 45.797 45.440 -2.174 -2.139 1.598 C19 0C1 19 0C1 C20 C20 C 0 1 N N N 24.238 45.037 43.415 0.923 -1.497 -0.512 C20 0C1 20 0C1 C21 C21 C 0 1 N N N 25.046 42.139 50.100 -5.148 2.695 -0.345 C21 0C1 21 0C1 C22 C22 C 0 1 N N N 23.847 43.072 50.201 -5.506 1.441 0.487 C22 0C1 22 0C1 C23 C23 C 0 1 N N N 25.895 45.782 41.050 2.939 -3.355 -2.227 C23 0C1 23 0C1 C24 C24 C 0 1 N N N 25.894 42.415 43.512 1.401 1.403 -1.414 C24 0C1 24 0C1 N1 N1 N 0 1 Y N N 25.161 43.028 44.618 0.111 0.854 -0.987 N1 0C1 25 0C1 N2 N2 N 0 1 N N N 21.064 46.901 45.858 -2.780 -3.269 2.010 N2 0C1 26 0C1 N3 N3 N 0 1 N N N 23.790 44.464 42.208 2.219 -1.185 -0.708 N3 0C1 27 0C1 O1 O1 O 0 1 N N N 21.431 45.073 44.498 -1.700 -1.366 2.414 O1 0C1 28 0C1 O2 O2 O 0 1 N N N 24.286 46.264 43.519 0.602 -2.648 -0.278 O2 0C1 29 0C1 O3 O3 O 0 1 N N N 24.615 43.789 39.846 3.124 -3.139 0.426 O3 0C1 30 0C1 O4 O4 O 0 1 N N N 23.497 46.000 40.240 4.587 -1.692 -0.946 O4 0C1 31 0C1 O5 O5 O 0 1 N N N 23.844 43.955 49.060 -4.516 0.488 0.061 O5 0C1 32 0C1 F1 F1 F 0 1 N N N 29.193 45.872 44.721 4.467 1.269 2.368 F1 0C1 33 0C1 F2 F2 F 0 1 N N N 27.483 42.153 41.169 0.941 4.092 -0.714 F2 0C1 34 0C1 S1 S1 S 0 1 N N N 24.382 44.944 40.683 3.361 -2.384 -0.754 S1 0C1 35 0C1 H1 H1 H 0 1 N N N 26.460 40.447 48.275 -2.920 4.361 -1.288 H1 0C1 36 0C1 H2 H2 H 0 1 N N N 26.526 40.818 45.805 -0.618 3.561 -1.574 H2 0C1 37 0C1 H3 H3 H 0 1 N N N 30.384 45.284 42.500 3.819 3.771 2.734 H3 0C1 38 0C1 H4 H4 H 0 1 N N N 29.586 43.585 40.880 2.230 5.041 1.348 H4 0C1 39 0C1 H5 H5 H 0 1 N N N 27.071 44.394 45.069 3.169 0.316 0.313 H5 0C1 40 0C1 H6 H6 H 0 1 N N N 22.780 48.099 48.457 -3.684 -4.614 -0.908 H6 0C1 41 0C1 H7 H7 H 0 1 N N N 24.288 46.207 47.802 -2.594 -2.549 -1.757 H7 0C1 42 0C1 H8 H8 H 0 1 N N N 20.769 48.534 47.179 -3.793 -5.039 1.477 H8 0C1 43 0C1 H10 H10 H 0 1 N N N 24.823 41.135 50.490 -5.306 3.605 0.234 H10 0C1 44 0C1 H11 H11 H 0 1 N N N 25.930 42.544 50.614 -5.718 2.722 -1.274 H11 0C1 45 0C1 H12 H12 H 0 1 N N N 23.917 43.664 51.126 -5.414 1.645 1.553 H12 0C1 46 0C1 H13 H13 H 0 1 N N N 22.919 42.481 50.213 -6.510 1.091 0.247 H13 0C1 47 0C1 H14 H14 H 0 1 N N N 25.686 46.654 41.687 1.932 -3.756 -2.121 H14 0C1 48 0C1 H15 H15 H 0 1 N N N 26.575 45.097 41.578 2.985 -2.715 -3.108 H15 0C1 49 0C1 H16 H16 H 0 1 N N N 26.366 46.116 40.113 3.648 -4.175 -2.336 H16 0C1 50 0C1 H17 H17 H 0 1 N N N 25.263 42.404 42.611 1.239 2.136 -2.204 H17 0C1 51 0C1 H18 H18 H 0 1 N N N 26.171 41.384 43.779 2.032 0.597 -1.790 H18 0C1 52 0C1 H19 H19 H 0 1 N N N 23.096 43.746 42.248 2.484 -0.259 -0.822 H19 0C1 53 0C1 H9 H9 H 0 1 N N N 20.229 47.123 45.354 -2.832 -3.463 2.959 H9 0C1 54 # 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 0C1 O3 S1 DOUB N N 1 0C1 O4 S1 DOUB N N 2 0C1 S1 C23 SING N N 3 0C1 S1 N3 SING N N 4 0C1 F2 C13 SING N N 5 0C1 C4 C13 DOUB Y N 6 0C1 C4 C3 SING Y N 7 0C1 C13 C9 SING Y N 8 0C1 N3 C20 SING N N 9 0C1 C3 C12 DOUB Y N 10 0C1 C9 C24 SING N N 11 0C1 C9 C5 DOUB Y N 12 0C1 C20 O2 DOUB N N 13 0C1 C20 C14 SING N N 14 0C1 C24 N1 SING N N 15 0C1 C12 C5 SING Y N 16 0C1 C12 F1 SING N N 17 0C1 O1 C19 DOUB N N 18 0C1 C14 N1 SING Y N 19 0C1 C14 C7 DOUB Y N 20 0C1 N1 C10 SING Y N 21 0C1 C19 N2 SING N N 22 0C1 C19 C18 SING N N 23 0C1 C7 C18 SING N N 24 0C1 C7 C6 SING Y N 25 0C1 N2 C17 SING N N 26 0C1 C10 C2 DOUB Y N 27 0C1 C10 C6 SING Y N 28 0C1 C18 C16 DOUB N N 29 0C1 C2 C1 SING Y N 30 0C1 C6 C11 DOUB Y N 31 0C1 C17 C15 DOUB N N 32 0C1 C16 C15 SING N N 33 0C1 C1 C8 DOUB Y N 34 0C1 C11 C8 SING Y N 35 0C1 C11 O5 SING N N 36 0C1 C8 C21 SING N N 37 0C1 O5 C22 SING N N 38 0C1 C21 C22 SING N N 39 0C1 C1 H1 SING N N 40 0C1 C2 H2 SING N N 41 0C1 C3 H3 SING N N 42 0C1 C4 H4 SING N N 43 0C1 C5 H5 SING N N 44 0C1 C15 H6 SING N N 45 0C1 C16 H7 SING N N 46 0C1 C17 H8 SING N N 47 0C1 C21 H10 SING N N 48 0C1 C21 H11 SING N N 49 0C1 C22 H12 SING N N 50 0C1 C22 H13 SING N N 51 0C1 C23 H14 SING N N 52 0C1 C23 H15 SING N N 53 0C1 C23 H16 SING N N 54 0C1 C24 H17 SING N N 55 0C1 C24 H18 SING N N 56 0C1 N3 H19 SING N N 57 0C1 N2 H9 SING N N 58 # 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 0C1 SMILES ACDLabs 12.01 "O=S(=O)(NC(=O)c1n(c4c(c1C2=CC=CNC2=O)c3OCCc3cc4)Cc5cc(F)ccc5F)C" 0C1 InChI InChI 1.03 "InChI=1S/C24H19F2N3O5S/c1-35(32,33)28-24(31)21-19(16-3-2-9-27-23(16)30)20-18(7-4-13-8-10-34-22(13)20)29(21)12-14-11-15(25)5-6-17(14)26/h2-7,9,11H,8,10,12H2,1H3,(H,27,30)(H,28,31)" 0C1 InChIKey InChI 1.03 GPKCKCQUVBOYCV-UHFFFAOYSA-N 0C1 SMILES_CANONICAL CACTVS 3.370 "C[S](=O)(=O)NC(=O)c1n(Cc2cc(F)ccc2F)c3ccc4CCOc4c3c1C5=CC=CNC5=O" 0C1 SMILES CACTVS 3.370 "C[S](=O)(=O)NC(=O)c1n(Cc2cc(F)ccc2F)c3ccc4CCOc4c3c1C5=CC=CNC5=O" 0C1 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CS(=O)(=O)NC(=O)c1c(c2c(n1Cc3cc(ccc3F)F)ccc4c2OCC4)C5=CC=CNC5=O" 0C1 SMILES "OpenEye OEToolkits" 1.7.6 "CS(=O)(=O)NC(=O)c1c(c2c(n1Cc3cc(ccc3F)F)ccc4c2OCC4)C5=CC=CNC5=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 0C1 "SYSTEMATIC NAME" ACDLabs 12.01 "6-(2,5-difluorobenzyl)-N-(methylsulfonyl)-8-(2-oxo-1,2-dihydropyridin-3-yl)-3,6-dihydro-2H-furo[2,3-e]indole-7-carboxamide" 0C1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "6-[[2,5-bis(fluoranyl)phenyl]methyl]-N-methylsulfonyl-8-(2-oxidanylidene-1H-pyridin-3-yl)-2,3-dihydrofuro[2,3-e]indole-7-carboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 0C1 "Create component" 2011-11-29 RCSB #