data_82G # _chem_comp.id 82G _chem_comp.name "(3R,4S)-1-[(1S)-7-fluoro-2,3-dihydro-1H-inden-1-yl]-N,N-dimethyl-4-(1-methyl-1H-indol-3-yl)pyrrolidin-3-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H28 F N3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-12-15 _chem_comp.pdbx_modified_date 2017-03-10 _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 377.498 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 82G _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 5U8F _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 82G C4 C1 C 0 1 Y N N -15.962 -25.399 25.787 3.383 -0.259 -1.960 C4 82G 1 82G C5 C2 C 0 1 Y N N -11.622 -26.988 22.031 -4.836 -1.499 -1.465 C5 82G 2 82G C6 C3 C 0 1 Y N N -16.938 -24.405 28.247 4.734 -2.098 -0.363 C6 82G 3 82G C7 C4 C 0 1 Y N N -12.928 -27.722 20.145 -3.958 -2.617 0.460 C7 82G 4 82G C8 C5 C 0 1 Y N N -18.454 -22.801 25.404 1.799 -0.755 1.276 C8 82G 5 82G C10 C6 C 0 1 Y N N -12.425 -25.870 22.128 -4.218 -0.323 -1.071 C10 82G 6 82G C13 C7 C 0 1 Y N N -17.388 -23.933 27.027 3.582 -1.488 0.123 C13 82G 7 82G C15 C8 C 0 1 N N N -12.302 -24.756 23.112 -4.209 1.045 -1.719 C15 82G 8 82G C17 C9 C 0 1 N N N -16.071 -23.374 22.850 -0.693 0.255 -0.292 C17 82G 9 82G C20 C10 C 0 1 N N S -14.173 -24.388 21.569 -2.897 1.091 0.297 C20 82G 10 82G C21 C11 C 0 1 N N R -17.630 -25.230 22.728 0.644 2.066 0.677 C21 82G 11 82G C22 C12 C 0 1 N N N -19.049 -22.189 27.727 3.257 -2.445 2.434 C22 82G 12 82G C24 C13 C 0 1 N N N -20.063 -25.462 23.037 1.107 4.423 0.979 C24 82G 13 82G C1 C14 C 0 1 Y N N -15.507 -25.889 26.994 4.517 -0.869 -2.417 C1 82G 14 82G C2 C15 C 0 1 Y N N -15.984 -25.402 28.192 5.193 -1.786 -1.625 C2 82G 15 82G C3 C16 C 0 1 Y N N -11.887 -27.916 21.034 -4.707 -2.643 -0.702 C3 82G 16 82G C9 C17 C 0 1 Y N N -16.930 -24.401 25.801 2.901 -0.560 -0.685 C9 82G 17 82G C11 C18 C 0 1 Y N N -17.608 -23.686 24.767 1.750 -0.108 0.101 C11 82G 18 82G C12 C19 C 0 1 Y N N -13.461 -25.664 21.255 -3.464 -0.297 0.087 C12 82G 19 82G C14 C20 C 0 1 Y N N -13.720 -26.593 20.256 -3.331 -1.447 0.850 C14 82G 20 82G C16 C21 C 0 1 N N N -13.142 -23.678 22.439 -3.021 1.790 -1.074 C16 82G 21 82G C18 C22 C 0 1 N N N -16.482 -25.380 21.748 -0.874 2.361 0.769 C18 82G 22 82G C19 C23 C 0 1 N N S -17.456 -23.818 23.290 0.708 0.893 -0.329 C19 82G 23 82G C23 C24 C 0 1 N N N -19.049 -26.604 21.164 2.815 2.959 0.083 C23 82G 24 82G N25 N1 N 0 1 Y N N -18.311 -22.965 26.749 2.887 -1.584 1.308 N25 82G 25 82G N26 N2 N 0 1 N N N -15.401 -24.606 22.395 -1.487 1.010 0.702 N26 82G 26 82G N27 N3 N 0 1 N N N -18.955 -25.408 22.049 1.374 3.232 0.161 N27 82G 27 82G F28 F1 F 0 1 N N N -14.726 -26.415 19.378 -2.599 -1.422 1.985 F28 82G 28 82G H1 H1 H 0 1 N N N -15.576 -25.781 24.854 2.865 0.457 -2.580 H1 82G 29 82G H2 H2 H 0 1 N N N -10.803 -27.138 22.718 -5.425 -1.520 -2.370 H2 82G 30 82G H3 H3 H 0 1 N N N -17.310 -24.018 29.184 5.267 -2.813 0.246 H3 82G 31 82G H4 H4 H 0 1 N N N -13.122 -28.447 19.369 -3.853 -3.512 1.056 H4 82G 32 82G H5 H5 H 0 1 N N N -19.116 -22.099 24.919 1.085 -0.638 2.078 H5 82G 33 82G H6 H6 H 0 1 N N N -12.715 -25.036 24.092 -4.059 0.953 -2.795 H6 82G 34 82G H7 H7 H 0 1 N N N -11.256 -24.437 23.232 -5.143 1.567 -1.511 H7 82G 35 82G H8 H8 H 0 1 N N N -15.524 -22.925 23.692 -1.160 0.329 -1.274 H8 82G 36 82G H9 H9 H 0 1 N N N -16.141 -22.646 22.028 -0.617 -0.791 0.006 H9 82G 37 82G H10 H10 H 0 1 N N N -14.393 -23.810 20.659 -3.476 1.628 1.049 H10 82G 38 82G H11 H11 H 0 1 N N N -17.523 -25.965 23.540 1.038 1.764 1.647 H11 82G 39 82G H12 H12 H 0 1 N N N -18.760 -22.505 28.740 2.781 -3.418 2.318 H12 82G 40 82G H13 H13 H 0 1 N N N -18.819 -21.121 27.597 4.340 -2.570 2.455 H13 82G 41 82G H14 H14 H 0 1 N N N -20.128 -22.352 27.586 2.926 -1.986 3.365 H14 82G 42 82G H15 H15 H 0 1 N N N -20.008 -24.585 23.699 1.685 5.264 0.595 H15 82G 43 82G H16 H16 H 0 1 N N N -21.027 -25.461 22.507 0.045 4.663 0.937 H16 82G 44 82G H17 H17 H 0 1 N N N -19.975 -26.380 23.637 1.395 4.226 2.012 H17 82G 45 82G H18 H18 H 0 1 N N N -14.762 -26.670 27.000 4.890 -0.636 -3.404 H18 82G 46 82G H19 H19 H 0 1 N N N -15.600 -25.812 29.115 6.088 -2.260 -2.000 H19 82G 47 82G H20 H20 H 0 1 N N N -11.273 -28.800 20.951 -5.191 -3.557 -1.012 H20 82G 48 82G H21 H21 H 0 1 N N N -12.502 -23.035 21.817 -2.113 1.653 -1.662 H21 82G 49 82G H22 H22 H 0 1 N N N -13.648 -23.065 23.199 -3.249 2.848 -0.950 H22 82G 50 82G H23 H23 H 0 1 N N N -16.740 -24.957 20.766 -1.115 2.846 1.715 H23 82G 51 82G H24 H24 H 0 1 N N N -16.197 -26.436 21.629 -1.199 2.973 -0.072 H24 82G 52 82G H25 H25 H 0 1 N N N -18.195 -23.165 22.803 0.929 1.264 -1.329 H25 82G 53 82G H26 H26 H 0 1 N N N -20.051 -26.649 20.713 2.989 2.115 -0.585 H26 82G 54 82G H27 H27 H 0 1 N N N -18.293 -26.532 20.369 3.331 3.839 -0.302 H27 82G 55 82G H28 H28 H 0 1 N N N -18.872 -27.513 21.757 3.194 2.721 1.076 H28 82G 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 82G F28 C14 SING N N 1 82G C7 C14 DOUB Y N 2 82G C7 C3 SING Y N 3 82G C14 C12 SING Y N 4 82G C3 C5 DOUB Y N 5 82G C23 N27 SING N N 6 82G C12 C20 SING N N 7 82G C12 C10 DOUB Y N 8 82G C20 N26 SING N N 9 82G C20 C16 SING N N 10 82G C18 N26 SING N N 11 82G C18 C21 SING N N 12 82G C5 C10 SING Y N 13 82G N27 C21 SING N N 14 82G N27 C24 SING N N 15 82G C10 C15 SING N N 16 82G N26 C17 SING N N 17 82G C16 C15 SING N N 18 82G C21 C19 SING N N 19 82G C17 C19 SING N N 20 82G C19 C11 SING N N 21 82G C11 C8 DOUB Y N 22 82G C11 C9 SING Y N 23 82G C8 N25 SING Y N 24 82G C4 C9 DOUB Y N 25 82G C4 C1 SING Y N 26 82G C9 C13 SING Y N 27 82G N25 C13 SING Y N 28 82G N25 C22 SING N N 29 82G C1 C2 DOUB Y N 30 82G C13 C6 DOUB Y N 31 82G C2 C6 SING Y N 32 82G C4 H1 SING N N 33 82G C5 H2 SING N N 34 82G C6 H3 SING N N 35 82G C7 H4 SING N N 36 82G C8 H5 SING N N 37 82G C15 H6 SING N N 38 82G C15 H7 SING N N 39 82G C17 H8 SING N N 40 82G C17 H9 SING N N 41 82G C20 H10 SING N N 42 82G C21 H11 SING N N 43 82G C22 H12 SING N N 44 82G C22 H13 SING N N 45 82G C22 H14 SING N N 46 82G C24 H15 SING N N 47 82G C24 H16 SING N N 48 82G C24 H17 SING N N 49 82G C1 H18 SING N N 50 82G C2 H19 SING N N 51 82G C3 H20 SING N N 52 82G C16 H21 SING N N 53 82G C16 H22 SING N N 54 82G C18 H23 SING N N 55 82G C18 H24 SING N N 56 82G C19 H25 SING N N 57 82G C23 H26 SING N N 58 82G C23 H27 SING N N 59 82G C23 H28 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 82G SMILES ACDLabs 12.01 "c1c2c(ccc1)n(cc2C5CN(C4CCc3cccc(c34)F)CC5N(C)C)C" 82G InChI InChI 1.03 "InChI=1S/C24H28FN3/c1-26(2)23-15-28(22-12-11-16-7-6-9-20(25)24(16)22)14-19(23)18-13-27(3)21-10-5-4-8-17(18)21/h4-10,13,19,22-23H,11-12,14-15H2,1-3H3/t19-,22+,23+/m1/s1" 82G InChIKey InChI 1.03 XAWMNFFOVCNWGF-OIBXWCBGSA-N 82G SMILES_CANONICAL CACTVS 3.385 "CN(C)[C@H]1CN(C[C@@H]1c2cn(C)c3ccccc23)[C@H]4CCc5cccc(F)c45" 82G SMILES CACTVS 3.385 "CN(C)[CH]1CN(C[CH]1c2cn(C)c3ccccc23)[CH]4CCc5cccc(F)c45" 82G SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cn1cc(c2c1cccc2)[C@H]3CN(C[C@@H]3N(C)C)[C@H]4CCc5c4c(ccc5)F" 82G SMILES "OpenEye OEToolkits" 2.0.6 "Cn1cc(c2c1cccc2)C3CN(CC3N(C)C)C4CCc5c4c(ccc5)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 82G "SYSTEMATIC NAME" ACDLabs 12.01 "(3R,4S)-1-[(1S)-7-fluoro-2,3-dihydro-1H-inden-1-yl]-N,N-dimethyl-4-(1-methyl-1H-indol-3-yl)pyrrolidin-3-amine" 82G "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(3~{R},4~{S})-1-[(1~{S})-7-fluoranyl-2,3-dihydro-1~{H}-inden-1-yl]-~{N},~{N}-dimethyl-4-(1-methylindol-3-yl)pyrrolidin-3-amine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 82G "Create component" 2016-12-15 RCSB 82G "Initial release" 2017-03-15 RCSB #