data_FFG # _chem_comp.id FFG _chem_comp.name "(R)-6-(2'-((3-hydroxypyrrolidin-1-yl)methyl)biphenyl-4-yl)-1-(3-(5-oxo-4,5-dihydro-1h-1,2,4-triazol-3-yl)phenyl)-3-(trifluoromethyl)-5,6-dihydro-1h-pyrazolo[3,4-c]pyridin-7(4h)-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C32 H28 F3 N7 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "6-(2'-{[(3R)-3-hydroxypyrrolidin-1-yl]methyl}biphenyl-4-yl)-1-[3-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)phenyl]-3-(trifluoromethyl)-1,4,5,6-tetrahydro-7H-pyrazolo[3,4-c]pyridin-7-one" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-12-04 _chem_comp.pdbx_modified_date 2021-03-13 _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 615.605 _chem_comp.one_letter_code ? _chem_comp.three_letter_code FFG _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 3FFG _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 FFG C13 C13 C 0 1 Y N N 36.614 33.262 19.782 -3.930 -1.698 -0.444 C13 FFG 1 FFG C18 C18 C 0 1 Y N N 36.767 27.752 14.293 3.755 -0.220 -0.802 C18 FFG 2 FFG C17 C17 C 0 1 Y N N 36.841 34.382 22.152 -6.397 -2.066 -0.432 C17 FFG 3 FFG C16 C16 C 0 1 Y N N 33.532 28.733 15.292 1.528 2.539 -0.342 C16 FFG 4 FFG C15 C15 C 0 1 Y N N 38.659 28.294 12.747 5.520 -1.752 -0.232 C15 FFG 5 FFG C19 C19 C 0 1 Y N N 35.404 31.406 17.921 -1.722 -0.042 -0.683 C19 FFG 6 FFG C20 C20 C 0 1 Y N N 34.907 28.790 15.480 1.753 1.183 -0.563 C20 FFG 7 FFG C21 C21 C 0 1 Y N N 33.285 27.851 14.215 2.757 3.160 -0.264 C21 FFG 8 FFG C22 C22 C 0 1 N N N 39.068 29.004 11.530 6.709 -2.094 0.580 C22 FFG 9 FFG C23 C23 C 0 1 N N N 35.564 29.585 16.427 0.627 0.248 -0.706 C23 FFG 10 FFG C24 C24 C 0 1 N N N 38.978 30.166 9.749 8.441 -3.207 1.388 C24 FFG 11 FFG C11 C11 C 0 1 Y N N 35.375 32.840 17.621 -2.658 -0.102 -1.708 C11 FFG 12 FFG C12 C12 C 0 1 Y N N 37.266 28.425 13.124 4.867 -0.535 -0.038 C12 FFG 13 FFG C27 C27 C 0 1 N N N 33.407 30.787 16.621 -0.821 2.217 -1.029 C27 FFG 14 FFG C1 C1 C 0 1 Y N N 38.991 36.016 21.235 -6.036 -4.776 0.029 C1 FFG 15 FFG C2 C2 C 0 1 Y N N 38.564 36.166 22.618 -7.311 -4.252 -0.085 C2 FFG 16 FFG C3 C3 C 0 1 Y N N 39.080 26.801 14.721 3.940 -2.323 -1.952 C3 FFG 17 FFG C4 C4 C 0 1 Y N N 38.373 35.078 20.308 -4.935 -3.951 -0.087 C4 FFG 18 FFG C5 C5 C 0 1 Y N N 36.635 31.822 20.071 -2.990 -1.635 0.584 C5 FFG 19 FFG C6 C6 C 0 1 Y N N 35.980 33.768 18.553 -3.757 -0.925 -1.591 C6 FFG 20 FFG C7 C7 C 0 1 Y N N 39.591 27.479 13.541 5.049 -2.645 -1.195 C7 FFG 21 FFG C8 C8 C 0 1 Y N N 37.475 35.336 23.079 -7.490 -2.899 -0.315 C8 FFG 22 FFG C9 C9 C 0 1 Y N N 37.673 26.941 15.088 3.293 -1.117 -1.759 C9 FFG 23 FFG C10 C10 C 0 1 Y N N 36.028 30.886 19.139 -1.892 -0.811 0.463 C10 FFG 24 FFG C14 C14 C 0 1 Y N N 37.261 34.226 20.758 -5.110 -2.589 -0.318 C14 FFG 25 FFG C25 C25 C 0 1 N N N 32.627 29.541 16.196 0.133 3.093 -0.216 C25 FFG 26 FFG C26 C26 C 0 1 N N N 32.277 34.302 22.997 -7.480 1.175 2.376 C26 FFG 27 FFG C28 C28 C 0 1 N N N 33.387 33.527 23.668 -7.312 -0.148 1.588 C28 FFG 28 FFG C29 C29 C 0 1 N N N 34.058 35.329 22.125 -6.333 1.612 0.287 C29 FFG 29 FFG C30 C30 C 0 1 N N R 32.710 34.807 21.628 -7.376 2.229 1.242 C30 FFG 30 FFG C31 C31 C 0 1 N N N 35.707 33.539 22.729 -6.593 -0.594 -0.689 C31 FFG 31 FFG C32 C32 C 0 1 N N N 31.973 27.532 13.576 2.985 4.633 -0.038 C32 FFG 32 FFG N33 N33 N 0 1 Y N N 34.461 27.389 13.788 3.697 2.253 -0.421 N33 FFG 33 FFG N34 N34 N 0 1 N N N 40.286 28.996 10.984 7.240 -1.345 1.505 N34 FFG 34 FFG N35 N35 N 0 1 Y N N 35.442 27.958 14.544 3.092 0.998 -0.607 N35 FFG 35 FFG N36 N36 N 0 1 N N N 38.245 29.770 10.773 7.438 -3.264 0.489 N36 FFG 36 FFG N37 N37 N 0 1 N N N 40.226 29.687 9.943 8.344 -2.027 2.034 N37 FFG 37 FFG N38 N38 N 0 1 N N N 34.829 30.573 17.001 -0.608 0.793 -0.803 N38 FFG 38 FFG N39 N39 N 0 1 N N N 34.521 34.317 23.117 -6.314 0.159 0.541 N39 FFG 39 FFG O40 O40 O 0 1 N N N 36.751 29.406 16.707 0.797 -0.956 -0.735 O40 FFG 40 FFG O41 O41 O 0 1 N N N 38.581 30.841 8.798 9.281 -4.067 1.583 O41 FFG 41 FFG O42 O42 O 0 1 N N N 31.898 35.907 21.198 -6.913 3.480 1.756 O42 FFG 42 FFG F43 F43 F 0 1 N N N 31.054 27.486 14.503 3.077 4.884 1.335 F43 FFG 43 FFG F44 F44 F 0 1 N N N 31.757 28.483 12.676 4.174 5.022 -0.664 F44 FFG 44 FFG F45 F45 F 0 1 N N N 32.094 26.388 12.940 1.916 5.358 -0.575 F45 FFG 45 FFG H11 H11 H 0 1 N N N 34.908 33.200 16.716 -2.524 0.496 -2.597 H11 FFG 46 FFG H12 H12 H 0 1 N N N 36.601 29.030 12.526 5.228 0.160 0.706 H12 FFG 47 FFG H27 H27 H 0 1 N N N 33.397 31.485 15.771 -1.846 2.467 -0.758 H27 FFG 48 FFG H27A H27A H 0 0 N N N 32.908 31.157 17.529 -0.678 2.430 -2.089 H27A FFG 49 FFG H1 H1 H 0 1 N N N 39.805 36.630 20.879 -5.902 -5.832 0.209 H1 FFG 50 FFG H2 H2 H 0 1 N N N 39.045 36.874 23.277 -8.169 -4.900 0.006 H2 FFG 51 FFG H3 H3 H 0 1 N N N 39.739 26.195 15.325 3.577 -3.016 -2.696 H3 FFG 52 FFG H4 H4 H 0 1 N N N 38.731 35.008 19.291 -3.940 -4.362 0.003 H4 FFG 53 FFG H5 H5 H 0 1 N N N 37.101 31.459 20.975 -3.122 -2.233 1.474 H5 FFG 54 FFG H6 H6 H 0 1 N N N 35.966 34.828 18.348 -4.484 -0.972 -2.389 H6 FFG 55 FFG H7 H7 H 0 1 N N N 40.628 27.387 13.255 5.552 -3.588 -1.348 H7 FFG 56 FFG H8 H8 H 0 1 N N N 37.127 35.414 24.098 -8.488 -2.495 -0.404 H8 FFG 57 FFG H9 H9 H 0 1 N N N 37.300 26.433 15.965 2.426 -0.870 -2.354 H9 FFG 58 FFG H10 H10 H 0 1 N N N 36.037 29.825 19.342 -1.163 -0.763 1.258 H10 FFG 59 FFG H25 H25 H 0 1 N N N 31.712 29.830 15.658 -0.169 3.088 0.831 H25 FFG 60 FFG H25A H25A H 0 0 N N N 32.327 28.951 17.075 0.109 4.113 -0.600 H25A FFG 61 FFG H26 H26 H 0 1 N N N 31.405 33.643 22.875 -8.454 1.219 2.862 H26 FFG 62 FFG H26A H26A H 0 0 N N N 32.026 35.169 23.626 -6.676 1.302 3.101 H26A FFG 63 FFG H28 H28 H 0 1 N N N 33.333 33.534 24.767 -6.942 -0.936 2.245 H28 FFG 64 FFG H28A H28A H 0 0 N N N 33.409 32.444 23.478 -8.258 -0.444 1.136 H28A FFG 65 FFG H29 H29 H 0 1 N N N 34.774 35.424 21.295 -6.619 1.804 -0.748 H29 FFG 66 FFG H29A H29A H 0 0 N N N 33.972 36.332 22.569 -5.350 2.036 0.487 H29A FFG 67 FFG H30 H30 H 0 1 N N N 32.682 34.099 20.786 -8.336 2.350 0.739 H30 FFG 68 FFG H31 H31 H 0 1 N N N 35.400 32.812 21.963 -5.914 -0.268 -1.477 H31 FFG 69 FFG H31A H31A H 0 0 N N N 36.093 33.065 23.644 -7.622 -0.414 -1.000 H31A FFG 70 FFG HN36 HN36 H 0 0 N N N 37.286 29.989 10.952 7.258 -4.000 -0.117 HN36 FFG 71 FFG HN37 HN37 H 0 0 N N N 41.000 29.862 9.335 8.932 -1.709 2.737 HN37 FFG 72 FFG HO42 HO42 H 0 0 N N N 31.718 36.476 21.937 -7.497 3.873 2.419 HO42 FFG 73 # # 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 FFG C13 C5 DOUB Y N 1 FFG C13 C6 SING Y N 2 FFG C13 C14 SING Y N 3 FFG C18 C12 DOUB Y N 4 FFG C18 C9 SING Y N 5 FFG C18 N35 SING Y N 6 FFG C17 C8 DOUB Y N 7 FFG C17 C14 SING Y N 8 FFG C17 C31 SING N N 9 FFG C16 C20 DOUB Y N 10 FFG C16 C21 SING Y N 11 FFG C16 C25 SING N N 12 FFG C15 C22 SING N N 13 FFG C15 C12 SING Y N 14 FFG C15 C7 DOUB Y N 15 FFG C19 C11 SING Y N 16 FFG C19 C10 DOUB Y N 17 FFG C19 N38 SING N N 18 FFG C20 C23 SING N N 19 FFG C20 N35 SING Y N 20 FFG C21 C32 SING N N 21 FFG C21 N33 DOUB Y N 22 FFG C22 N34 DOUB N N 23 FFG C22 N36 SING N N 24 FFG C23 N38 SING N N 25 FFG C23 O40 DOUB N N 26 FFG C24 N36 SING N N 27 FFG C24 N37 SING N N 28 FFG C24 O41 DOUB N N 29 FFG C11 C6 DOUB Y N 30 FFG C27 C25 SING N N 31 FFG C27 N38 SING N N 32 FFG C1 C2 DOUB Y N 33 FFG C1 C4 SING Y N 34 FFG C2 C8 SING Y N 35 FFG C3 C7 SING Y N 36 FFG C3 C9 DOUB Y N 37 FFG C4 C14 DOUB Y N 38 FFG C5 C10 SING Y N 39 FFG C26 C28 SING N N 40 FFG C26 C30 SING N N 41 FFG C28 N39 SING N N 42 FFG C29 C30 SING N N 43 FFG C29 N39 SING N N 44 FFG C30 O42 SING N N 45 FFG C31 N39 SING N N 46 FFG C32 F43 SING N N 47 FFG C32 F44 SING N N 48 FFG C32 F45 SING N N 49 FFG N33 N35 SING Y N 50 FFG N34 N37 SING N N 51 FFG C11 H11 SING N N 52 FFG C12 H12 SING N N 53 FFG C27 H27 SING N N 54 FFG C27 H27A SING N N 55 FFG C1 H1 SING N N 56 FFG C2 H2 SING N N 57 FFG C3 H3 SING N N 58 FFG C4 H4 SING N N 59 FFG C5 H5 SING N N 60 FFG C6 H6 SING N N 61 FFG C7 H7 SING N N 62 FFG C8 H8 SING N N 63 FFG C9 H9 SING N N 64 FFG C10 H10 SING N N 65 FFG C25 H25 SING N N 66 FFG C25 H25A SING N N 67 FFG C26 H26 SING N N 68 FFG C26 H26A SING N N 69 FFG C28 H28 SING N N 70 FFG C28 H28A SING N N 71 FFG C29 H29 SING N N 72 FFG C29 H29A SING N N 73 FFG C30 H30 SING N N 74 FFG C31 H31 SING N N 75 FFG C31 H31A SING N N 76 FFG N36 HN36 SING N N 77 FFG N37 HN37 SING N N 78 FFG O42 HO42 SING N N 79 # # 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 FFG SMILES ACDLabs 10.04 "O=C1NC(=NN1)c2cc(ccc2)n7nc(c6c7C(=O)N(c5ccc(c3ccccc3CN4CCC(O)C4)cc5)CC6)C(F)(F)F" FFG SMILES_CANONICAL CACTVS 3.341 "O[C@@H]1CCN(C1)Cc2ccccc2c3ccc(cc3)N4CCc5c(nn(c6cccc(c6)C7=NNC(=O)N7)c5C4=O)C(F)(F)F" FFG SMILES CACTVS 3.341 "O[CH]1CCN(C1)Cc2ccccc2c3ccc(cc3)N4CCc5c(nn(c6cccc(c6)C7=NNC(=O)N7)c5C4=O)C(F)(F)F" FFG SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc(c(c1)C[N@@]2CC[C@H](C2)O)c3ccc(cc3)N4CCc5c(n(nc5C(F)(F)F)c6cccc(c6)C7=NNC(=O)N7)C4=O" FFG SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc(c(c1)CN2CCC(C2)O)c3ccc(cc3)N4CCc5c(n(nc5C(F)(F)F)c6cccc(c6)C7=NNC(=O)N7)C4=O" FFG InChI InChI 1.03 "InChI=1S/C32H28F3N7O3/c33-32(34,35)28-26-13-15-41(30(44)27(26)42(39-28)23-6-3-5-20(16-23)29-36-31(45)38-37-29)22-10-8-19(9-11-22)25-7-2-1-4-21(25)17-40-14-12-24(43)18-40/h1-11,16,24,43H,12-15,17-18H2,(H2,36,37,38,45)/t24-/m1/s1" FFG InChIKey InChI 1.03 YBWAYLVOTDFQQI-XMMPIXPASA-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 FFG "SYSTEMATIC NAME" ACDLabs 10.04 "6-(2'-{[(3R)-3-hydroxypyrrolidin-1-yl]methyl}biphenyl-4-yl)-1-[3-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)phenyl]-3-(trifluoromethyl)-1,4,5,6-tetrahydro-7H-pyrazolo[3,4-c]pyridin-7-one" FFG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "6-[4-[2-[[(1S,3R)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]phenyl]-1-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)phenyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site FFG "Create component" 2008-12-04 RCSB FFG "Modify aromatic_flag" 2011-06-04 RCSB FFG "Modify descriptor" 2011-06-04 RCSB FFG "Modify synonyms" 2021-03-13 RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id FFG _pdbx_chem_comp_synonyms.name "6-(2'-{[(3R)-3-hydroxypyrrolidin-1-yl]methyl}biphenyl-4-yl)-1-[3-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)phenyl]-3-(trifluoromethyl)-1,4,5,6-tetrahydro-7H-pyrazolo[3,4-c]pyridin-7-one" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? ##