data_HI3 # _chem_comp.id HI3 _chem_comp.name "N-(cyclopropylsulfonyl)-1-(2,5-difluorobenzyl)-6-fluoro-5-methyl-3-(2-oxo-1,2-dihydropyridin-3-yl)-1H-indole-2-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C25 H20 F3 N3 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-10-03 _chem_comp.pdbx_modified_date 2012-01-27 _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 515.504 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HI3 _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 3TYV _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 HI3 C1 C1 C 0 1 Y N N 29.619 45.043 42.651 -1.560 -4.506 -1.881 C1 HI3 1 HI3 F1 F1 F 0 1 N N N 29.233 46.330 44.609 0.799 -4.715 -1.948 F1 HI3 2 HI3 N1 N1 N 0 1 Y N N 25.184 43.502 44.485 -1.185 -0.405 0.882 N1 HI3 3 HI3 O1 O1 O 0 1 N N N 21.560 45.650 44.133 0.199 1.900 -2.646 O1 HI3 4 HI3 S1 S1 S 0 1 N N N 24.265 45.299 40.450 3.643 -0.715 1.470 S1 HI3 5 HI3 C2 C2 C 0 1 Y N N 29.194 44.023 41.792 -2.691 -3.954 -1.311 C2 HI3 6 HI3 F2 F2 F 0 1 N N N 27.594 42.356 41.255 -3.679 -2.531 0.305 F2 HI3 7 HI3 N2 N2 N 0 1 N N N 21.089 47.483 45.448 1.530 3.656 -2.342 N2 HI3 8 HI3 O2 O2 O 0 1 N N N 24.354 46.654 43.075 1.742 -0.750 -0.602 O2 HI3 9 HI3 C3 C3 C 0 1 Y N N 24.342 43.959 47.931 -2.822 2.654 0.036 C3 HI3 10 HI3 F3 F3 F 0 1 N N N 26.294 40.933 48.399 -5.856 1.013 1.135 F3 HI3 11 HI3 N3 N3 N 0 1 N N N 24.085 44.668 41.992 2.065 -0.218 1.531 N3 HI3 12 HI3 O3 O3 O 0 1 N N N 23.869 44.251 39.531 4.114 -0.552 2.801 O3 HI3 13 HI3 C4 C4 C 0 1 Y N N 27.693 44.644 44.065 -0.189 -3.292 -0.333 C4 HI3 14 HI3 O4 O4 O 0 1 N N N 23.672 46.593 40.336 3.582 -2.000 0.866 O4 HI3 15 HI3 C5 C5 C 0 1 Y N N 25.805 42.041 46.420 -3.641 0.199 1.067 C5 HI3 16 HI3 C6 C6 C 0 1 Y N N 24.453 44.076 46.521 -1.884 1.641 0.252 C6 HI3 17 HI3 C7 C7 C 0 1 Y N N 23.965 45.018 45.588 -0.433 1.548 0.047 C7 HI3 18 HI3 C8 C8 C 0 1 Y N N 24.984 42.891 48.578 -4.137 2.436 0.333 C8 HI3 19 HI3 C9 C9 C 0 1 Y N N 27.246 43.600 43.215 -1.320 -2.740 0.237 C9 HI3 20 HI3 C10 C10 C 0 1 Y N N 25.190 43.123 45.803 -2.295 0.400 0.771 C10 HI3 21 HI3 C11 C11 C 0 1 Y N N 28.865 45.346 43.774 -0.307 -4.176 -1.392 C11 HI3 22 HI3 C12 C12 C 0 1 Y N N 28.014 43.316 42.078 -2.573 -3.070 -0.252 C12 HI3 23 HI3 C13 C13 C 0 1 Y N N 25.677 41.951 47.807 -4.551 1.212 0.847 C13 HI3 24 HI3 C14 C14 C 0 1 Y N N 24.463 44.669 44.329 -0.061 0.275 0.450 C14 HI3 25 HI3 C15 C15 C 0 1 N N N 22.505 48.126 47.237 1.896 4.494 -0.164 C15 HI3 26 HI3 C16 C16 C 0 1 N N N 23.387 47.016 46.937 1.062 3.510 0.374 C16 HI3 27 HI3 C17 C17 C 0 1 N N N 21.399 48.332 46.493 2.112 4.547 -1.501 C17 HI3 28 HI3 C18 C18 C 0 1 N N N 23.132 46.159 45.905 0.454 2.601 -0.483 C18 HI3 29 HI3 C19 C19 C 0 1 N N N 21.867 46.397 45.092 0.714 2.692 -1.875 C19 HI3 30 HI3 C20 C20 C 0 1 N N N 24.303 45.428 43.121 1.300 -0.262 0.422 C20 HI3 31 HI3 C21 C21 C 0 1 N N N 26.634 46.730 40.535 4.816 -0.009 -1.044 C21 HI3 32 HI3 C22 C22 C 0 1 N N N 26.444 46.348 39.089 5.914 0.219 -0.004 C22 HI3 33 HI3 C23 C23 C 0 1 N N N 26.054 45.401 40.182 4.449 0.473 0.360 C23 HI3 34 HI3 C24 C24 C 0 1 N N N 24.907 42.741 50.081 -5.147 3.530 0.101 C24 HI3 35 HI3 C25 C25 C 0 1 N N N 25.982 42.812 43.467 -1.191 -1.779 1.390 C25 HI3 36 HI3 H1 H1 H 0 1 N N N 30.527 45.589 42.441 -1.652 -5.199 -2.704 H1 HI3 37 HI3 H2 H2 H 0 1 N N N 29.771 43.780 40.912 -3.668 -4.212 -1.693 H2 HI3 38 HI3 H3 H3 H 0 1 N N N 23.772 44.681 48.498 -2.508 3.607 -0.363 H3 HI3 39 HI3 HN3 HN3 H 0 1 N N N 23.811 43.712 42.096 1.690 0.106 2.366 HN3 HI3 40 HI3 H4 H4 H 0 1 N N N 27.122 44.898 44.945 0.789 -3.034 0.048 H4 HI3 41 HI3 H5 H5 H 0 1 N N N 26.356 41.305 45.854 -3.972 -0.749 1.466 H5 HI3 42 HI3 H15 H15 H 0 1 N N N 22.734 48.790 48.058 2.370 5.214 0.488 H15 HI3 43 HI3 H16 H16 H 0 1 N N N 24.267 46.863 47.544 0.886 3.462 1.438 H16 HI3 44 HI3 H17 H17 H 0 1 N N N 20.751 49.167 46.716 2.759 5.313 -1.904 H17 HI3 45 HI3 H21 H21 H 0 1 N N N 27.542 46.994 41.098 4.738 0.710 -1.860 H21 HI3 46 HI3 H21A H21A H 0 0 N N N 26.221 47.564 41.121 4.573 -1.040 -1.302 H21A HI3 47 HI3 H22 H22 H 0 1 N N N 25.850 46.814 38.289 6.393 -0.662 0.424 H22 HI3 48 HI3 H22A H22A H 0 0 N N N 27.167 46.246 38.266 6.558 1.088 -0.134 H22A HI3 49 HI3 H23 H23 H 0 1 N N N 26.295 44.356 40.428 4.130 1.509 0.470 H23 HI3 50 HI3 H24 H24 H 0 1 N N N 24.026 42.138 50.345 -5.548 3.446 -0.909 H24 HI3 51 HI3 H24A H24A H 0 0 N N N 25.816 42.241 50.447 -5.958 3.435 0.823 H24A HI3 52 HI3 H24B H24B H 0 0 N N N 24.823 43.735 50.545 -4.666 4.501 0.221 H24B HI3 53 HI3 H25 H25 H 0 1 N N N 25.404 42.734 42.535 -0.261 -1.974 1.923 H25 HI3 54 HI3 H25A H25A H 0 0 N N N 26.240 41.803 43.821 -2.033 -1.911 2.069 H25A HI3 55 HI3 H20 H20 H 0 1 N N N 20.258 47.664 44.921 1.701 3.717 -3.295 H20 HI3 56 # 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 HI3 C1 C2 DOUB Y N 1 HI3 C1 C11 SING Y N 2 HI3 C1 H1 SING N N 3 HI3 N1 C10 SING Y N 4 HI3 O1 C19 DOUB N N 5 HI3 S1 N3 SING N N 6 HI3 C2 C12 SING Y N 7 HI3 C2 H2 SING N N 8 HI3 F2 C12 SING N N 9 HI3 N2 C17 SING N N 10 HI3 O2 C20 DOUB N N 11 HI3 C3 C8 DOUB Y N 12 HI3 C3 H3 SING N N 13 HI3 N3 C20 SING N N 14 HI3 N3 HN3 SING N N 15 HI3 O3 S1 DOUB N N 16 HI3 C4 H4 SING N N 17 HI3 O4 S1 DOUB N N 18 HI3 C5 C13 DOUB Y N 19 HI3 C5 H5 SING N N 20 HI3 C6 C3 SING Y N 21 HI3 C7 C6 SING Y N 22 HI3 C7 C18 SING N N 23 HI3 C8 C24 SING N N 24 HI3 C9 C4 SING Y N 25 HI3 C9 C25 SING N N 26 HI3 C10 C5 SING Y N 27 HI3 C10 C6 DOUB Y N 28 HI3 C11 F1 SING N N 29 HI3 C11 C4 DOUB Y N 30 HI3 C12 C9 DOUB Y N 31 HI3 C13 F3 SING N N 32 HI3 C13 C8 SING Y N 33 HI3 C14 N1 SING Y N 34 HI3 C14 C7 DOUB Y N 35 HI3 C15 H15 SING N N 36 HI3 C16 C15 SING N N 37 HI3 C16 H16 SING N N 38 HI3 C17 C15 DOUB N N 39 HI3 C17 H17 SING N N 40 HI3 C18 C16 DOUB N N 41 HI3 C19 N2 SING N N 42 HI3 C19 C18 SING N N 43 HI3 C20 C14 SING N N 44 HI3 C21 H21 SING N N 45 HI3 C21 H21A SING N N 46 HI3 C22 C21 SING N N 47 HI3 C22 C23 SING N N 48 HI3 C22 H22 SING N N 49 HI3 C22 H22A SING N N 50 HI3 C23 S1 SING N N 51 HI3 C23 C21 SING N N 52 HI3 C23 H23 SING N N 53 HI3 C24 H24 SING N N 54 HI3 C24 H24A SING N N 55 HI3 C24 H24B SING N N 56 HI3 C25 N1 SING N N 57 HI3 C25 H25 SING N N 58 HI3 C25 H25A SING N N 59 HI3 N2 H20 SING N N 60 # 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 HI3 SMILES ACDLabs 12.01 "O=S(=O)(NC(=O)c2c(c1cc(c(F)cc1n2Cc3cc(F)ccc3F)C)C4=CC=CNC4=O)C5CC5" HI3 InChI InChI 1.03 "InChI=1S/C25H20F3N3O4S/c1-13-9-18-21(11-20(13)28)31(12-14-10-15(26)4-7-19(14)27)23(22(18)17-3-2-8-29-24(17)32)25(33)30-36(34,35)16-5-6-16/h2-4,7-11,16H,5-6,12H2,1H3,(H,29,32)(H,30,33)" HI3 InChIKey InChI 1.03 GXKRHWPFLHJAKI-UHFFFAOYSA-N HI3 SMILES_CANONICAL CACTVS 3.370 "Cc1cc2c(cc1F)n(Cc3cc(F)ccc3F)c(C(=O)N[S](=O)(=O)C4CC4)c2C5=CC=CNC5=O" HI3 SMILES CACTVS 3.370 "Cc1cc2c(cc1F)n(Cc3cc(F)ccc3F)c(C(=O)N[S](=O)(=O)C4CC4)c2C5=CC=CNC5=O" HI3 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "Cc1cc2c(cc1F)n(c(c2C3=CC=CNC3=O)C(=O)NS(=O)(=O)C4CC4)Cc5cc(ccc5F)F" HI3 SMILES "OpenEye OEToolkits" 1.7.2 "Cc1cc2c(cc1F)n(c(c2C3=CC=CNC3=O)C(=O)NS(=O)(=O)C4CC4)Cc5cc(ccc5F)F" # 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 HI3 "SYSTEMATIC NAME" ACDLabs 12.01 "N-(cyclopropylsulfonyl)-1-(2,5-difluorobenzyl)-6-fluoro-5-methyl-3-(2-oxo-1,2-dihydropyridin-3-yl)-1H-indole-2-carboxamide" HI3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "1-[[2,5-bis(fluoranyl)phenyl]methyl]-N-cyclopropylsulfonyl-6-fluoranyl-5-methyl-3-(2-oxidanylidene-1H-pyridin-3-yl)indole-2-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 HI3 "Create component" 2011-10-03 RCSB #