data_H92 # _chem_comp.id H92 _chem_comp.name "4-[5-[(1~{R},2~{R},4~{S})-7-azabicyclo[2.2.1]heptan-2-yl]-2-fluoranyl-pyridin-3-yl]benzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H18 F N3 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-01-30 _chem_comp.pdbx_modified_date 2020-02-14 _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 311.353 _chem_comp.one_letter_code ? _chem_comp.three_letter_code H92 _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 6QKK _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 H92 C2 C1 C 0 1 N N R 23.500 21.209 20.598 3.877 0.638 0.917 C2 H92 1 H92 C1 C2 C 0 1 N N N 22.541 20.084 20.191 5.325 1.177 0.711 C1 H92 2 H92 O O1 O 0 1 N N N 32.672 24.524 15.036 -5.467 2.323 0.700 O H92 3 H92 C17 C3 C 0 1 N N N 32.400 23.634 15.850 -5.258 1.346 0.007 C17 H92 4 H92 N2 N1 N 0 1 N N N 33.208 22.622 16.087 -6.242 0.846 -0.766 N2 H92 5 H92 C14 C4 C 0 1 Y N N 31.103 23.693 16.615 -3.926 0.709 0.011 C14 H92 6 H92 C13 C5 C 0 1 Y N N 30.896 22.840 17.695 -2.905 1.227 0.813 C13 H92 7 H92 C12 C6 C 0 1 Y N N 29.713 22.877 18.407 -1.664 0.632 0.816 C12 H92 8 H92 C15 C7 C 0 1 Y N N 30.088 24.583 16.268 -3.687 -0.417 -0.781 C15 H92 9 H92 C16 C8 C 0 1 Y N N 28.901 24.610 16.980 -2.444 -1.010 -0.777 C16 H92 10 H92 C11 C9 C 0 1 Y N N 28.690 23.755 18.062 -1.424 -0.488 0.020 C11 H92 11 H92 C8 C10 C 0 1 Y N N 27.406 23.764 18.812 -0.087 -1.128 0.024 C8 H92 12 H92 C7 C11 C 0 1 Y N N 26.706 22.566 18.954 1.067 -0.362 -0.161 C7 H92 13 H92 C9 C12 C 0 1 Y N N 26.790 24.884 19.354 0.041 -2.506 0.218 C9 H92 14 H92 F F1 F 0 1 N N N 27.399 26.074 19.258 -1.064 -3.261 0.403 F H92 15 H92 N1 N2 N 0 1 Y N N 25.637 24.918 19.960 1.231 -3.074 0.221 N1 H92 16 H92 C10 C13 C 0 1 Y N N 24.994 23.744 20.059 2.336 -2.375 0.044 C10 H92 17 H92 C6 C14 C 0 1 Y N N 25.466 22.532 19.577 2.292 -1.007 -0.148 C6 H92 18 H92 C3 C15 C 0 1 N N R 24.704 21.221 19.626 3.566 -0.225 -0.343 C3 H92 19 H92 C4 C16 C 0 1 N N N 25.528 20.004 20.111 3.394 0.825 -1.467 C4 H92 20 H92 C5 C17 C 0 1 N N S 24.616 19.415 21.182 3.625 2.182 -0.737 C5 H92 21 H92 C C18 C 0 1 N N N 23.370 18.837 20.518 5.162 2.234 -0.408 C H92 22 H92 N N3 N 0 1 N N N 24.100 20.637 21.820 3.066 1.874 0.628 N H92 23 H92 H1 H1 H 0 1 N N N 23.018 22.189 20.726 3.686 0.156 1.876 H1 H92 24 H92 H2 H2 H 0 1 N N N 22.296 20.133 19.120 5.696 1.640 1.626 H2 H92 25 H92 H3 H3 H 0 1 N N N 21.613 20.115 20.781 5.991 0.376 0.389 H3 H92 26 H92 H4 H4 H 0 1 N N N 34.079 22.553 15.600 -7.117 1.265 -0.770 H4 H92 27 H92 H5 H5 H 0 1 N N N 32.951 21.922 16.754 -6.075 0.067 -1.320 H5 H92 28 H92 H6 H6 H 0 1 N N N 31.669 22.141 17.980 -3.090 2.095 1.429 H6 H92 29 H92 H7 H7 H 0 1 N N N 29.579 22.212 19.247 -0.875 1.033 1.436 H7 H92 30 H92 H8 H8 H 0 1 N N N 30.229 25.258 15.436 -4.476 -0.821 -1.398 H8 H92 31 H92 H9 H9 H 0 1 N N N 28.125 25.305 16.693 -2.260 -1.880 -1.390 H9 H92 32 H92 H10 H10 H 0 1 N N N 27.135 21.651 18.573 1.005 0.706 -0.309 H10 H92 33 H92 H11 H11 H 0 1 N N N 24.034 23.743 20.553 3.291 -2.880 0.054 H11 H92 34 H92 H12 H12 H 0 1 N N N 24.329 20.998 18.616 4.396 -0.895 -0.564 H12 H92 35 H92 H13 H13 H 0 1 N N N 25.702 19.287 19.295 4.140 0.678 -2.248 H13 H92 36 H92 H14 H14 H 0 1 N N N 26.493 20.318 20.535 2.388 0.780 -1.884 H14 H92 37 H92 H15 H15 H 0 1 N N N 25.123 18.716 21.864 3.211 3.060 -1.233 H15 H92 38 H92 H16 H16 H 0 1 N N N 22.828 18.172 21.206 5.452 3.222 -0.048 H16 H92 39 H92 H17 H17 H 0 1 N N N 23.630 18.285 19.603 5.747 1.958 -1.285 H17 H92 40 H92 H18 H18 H 0 1 N N N 24.826 21.211 22.199 2.082 1.656 0.575 H18 H92 41 # # 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 H92 O C17 DOUB N N 1 H92 C17 N2 SING N N 2 H92 C17 C14 SING N N 3 H92 C15 C14 DOUB Y N 4 H92 C15 C16 SING Y N 5 H92 C14 C13 SING Y N 6 H92 C16 C11 DOUB Y N 7 H92 C13 C12 DOUB Y N 8 H92 C11 C12 SING Y N 9 H92 C11 C8 SING N N 10 H92 C8 C7 DOUB Y N 11 H92 C8 C9 SING Y N 12 H92 C7 C6 SING Y N 13 H92 F C9 SING N N 14 H92 C9 N1 DOUB Y N 15 H92 C6 C3 SING N N 16 H92 C6 C10 DOUB Y N 17 H92 C3 C4 SING N N 18 H92 C3 C2 SING N N 19 H92 N1 C10 SING Y N 20 H92 C4 C5 SING N N 21 H92 C1 C SING N N 22 H92 C1 C2 SING N N 23 H92 C C5 SING N N 24 H92 C2 N SING N N 25 H92 C5 N SING N N 26 H92 C2 H1 SING N N 27 H92 C1 H2 SING N N 28 H92 C1 H3 SING N N 29 H92 N2 H4 SING N N 30 H92 N2 H5 SING N N 31 H92 C13 H6 SING N N 32 H92 C12 H7 SING N N 33 H92 C15 H8 SING N N 34 H92 C16 H9 SING N N 35 H92 C7 H10 SING N N 36 H92 C10 H11 SING N N 37 H92 C3 H12 SING N N 38 H92 C4 H13 SING N N 39 H92 C4 H14 SING N N 40 H92 C5 H15 SING N N 41 H92 C H16 SING N N 42 H92 C H17 SING N N 43 H92 N H18 SING N N 44 # # 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 H92 InChI InChI 1.03 "InChI=1S/C18H18FN3O/c19-17-15(10-1-3-11(4-2-10)18(20)23)7-12(9-21-17)14-8-13-5-6-16(14)22-13/h1-4,7,9,13-14,16,22H,5-6,8H2,(H2,20,23)/t13-,14+,16+/m0/s1" H92 InChIKey InChI 1.03 QGEMISSKSNIODJ-SQWLQELKSA-N H92 SMILES_CANONICAL CACTVS 3.385 "NC(=O)c1ccc(cc1)c2cc(cnc2F)[C@H]3C[C@@H]4CC[C@H]3N4" H92 SMILES CACTVS 3.385 "NC(=O)c1ccc(cc1)c2cc(cnc2F)[CH]3C[CH]4CC[CH]3N4" H92 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1c2cc(cnc2F)[C@H]3C[C@@H]4CC[C@H]3N4)C(=O)N" H92 SMILES "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1c2cc(cnc2F)C3CC4CCC3N4)C(=O)N" # _pdbx_chem_comp_identifier.comp_id H92 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "4-[5-[(1~{R},2~{R},4~{S})-7-azabicyclo[2.2.1]heptan-2-yl]-2-fluoranyl-pyridin-3-yl]benzamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site H92 "Create component" 2019-01-30 RCSB H92 "Initial release" 2020-02-19 RCSB ##