data_M5J # _chem_comp.id M5J _chem_comp.name "1-[(2S)-2-(3-fluorophenyl)pyrrolidin-1-yl]-2,2-dimethylpropan-1-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H20 F N O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-03-26 _chem_comp.pdbx_modified_date 2019-05-03 _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 249.324 _chem_comp.one_letter_code ? _chem_comp.three_letter_code M5J _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 6OCQ _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 M5J C1 C1 C 0 1 Y N N 20.138 1.032 51.851 3.503 -0.095 -1.383 C1 M5J 1 M5J C10 C2 C 0 1 N N N 18.761 -4.737 51.963 -1.569 1.448 1.049 C10 M5J 2 M5J C11 C3 C 0 1 N N S 19.545 -2.595 51.279 0.161 1.482 -0.604 C11 M5J 3 M5J C12 C4 C 0 1 N N N 20.275 -6.135 53.119 -2.932 -2.426 -0.693 C12 M5J 4 M5J C13 C5 C 0 1 N N N 20.007 -4.651 55.042 -3.906 -0.143 -0.408 C13 M5J 5 M5J C14 C6 C 0 1 N N N 22.283 -5.298 54.231 -2.611 -1.189 1.455 C14 M5J 6 M5J C15 C7 C 0 1 N N N 20.856 -4.952 53.840 -2.720 -1.047 -0.065 C15 M5J 7 M5J C2 C8 C 0 1 Y N N 20.231 -0.257 51.377 2.355 0.669 -1.493 C2 M5J 8 M5J C3 C9 C 0 1 Y N N 19.200 1.339 52.807 3.707 -0.878 -0.264 C3 M5J 9 M5J C4 C10 C 0 1 Y N N 18.452 -0.936 52.806 1.615 -0.134 0.638 C4 M5J 10 M5J C5 C11 C 0 1 Y N N 19.393 -1.238 51.847 1.411 0.649 -0.483 C5 M5J 11 M5J C6 C12 C 0 1 Y N N 18.364 0.357 53.284 2.765 -0.895 0.751 C6 M5J 12 M5J C7 C13 C 0 1 N N N 20.776 -3.736 52.945 -1.452 -0.438 -0.605 C7 M5J 13 M5J C8 C14 C 0 1 N N N 17.827 -4.232 50.894 -1.138 2.922 0.845 C8 M5J 14 M5J C9 C15 C 0 1 N N N 18.374 -2.916 50.396 0.291 2.751 0.264 C9 M5J 15 M5J F18 F1 F 0 1 N N N 17.460 0.703 54.228 2.964 -1.661 1.846 F18 M5J 16 M5J N16 N1 N 0 1 N N N 19.584 -3.608 52.282 -0.994 0.725 -0.100 N16 M5J 17 M5J O17 O1 O 0 1 N N N 21.666 -2.907 52.811 -0.843 -0.995 -1.494 O17 M5J 18 M5J H1 H1 H 0 1 N N N 20.799 1.798 51.473 4.237 -0.082 -2.175 H1 M5J 19 M5J H2 H2 H 0 1 N N N 18.197 -5.069 52.847 -1.163 1.060 1.983 H2 M5J 20 M5J H3 H3 H 0 1 N N N 19.372 -5.569 51.584 -2.656 1.365 1.044 H3 M5J 21 M5J H4 H4 H 0 1 N N N 20.464 -2.632 50.676 -0.001 1.757 -1.646 H4 M5J 22 M5J H5 H5 H 0 1 N N N 20.331 -7.023 53.766 -3.849 -2.866 -0.302 H5 M5J 23 M5J H6 H6 H 0 1 N N N 19.224 -5.931 52.867 -3.010 -2.324 -1.775 H6 M5J 24 M5J H7 H7 H 0 1 N N N 20.845 -6.318 52.196 -2.087 -3.070 -0.448 H7 M5J 25 M5J H8 H8 H 0 1 N N N 20.029 -5.508 55.731 -4.833 -0.626 -0.098 H8 M5J 26 M5J H9 H9 H 0 1 N N N 20.399 -3.759 55.553 -3.800 0.809 0.113 H9 M5J 27 M5J H10 H10 H 0 1 N N N 18.971 -4.465 54.722 -3.930 0.033 -1.484 H10 M5J 28 M5J H11 H11 H 0 1 N N N 22.281 -6.187 54.879 -1.766 -1.833 1.699 H11 M5J 29 M5J H12 H12 H 0 1 N N N 22.871 -5.507 53.325 -2.460 -0.207 1.902 H12 M5J 30 M5J H13 H13 H 0 1 N N N 22.731 -4.451 54.772 -3.528 -1.630 1.845 H13 M5J 31 M5J H14 H14 H 0 1 N N N 20.970 -0.499 50.628 2.195 1.281 -2.368 H14 M5J 32 M5J H15 H15 H 0 1 N N N 19.120 2.348 53.183 4.602 -1.478 -0.181 H15 M5J 33 M5J H16 H16 H 0 1 N N N 17.790 -1.702 53.181 0.879 -0.146 1.429 H16 M5J 34 M5J H17 H17 H 0 1 N N N 16.821 -4.086 51.313 -1.792 3.426 0.133 H17 M5J 35 M5J H18 H18 H 0 1 N N N 17.778 -4.955 50.067 -1.112 3.456 1.795 H18 M5J 36 M5J H19 H19 H 0 1 N N N 18.699 -3.008 49.349 1.016 2.600 1.063 H19 M5J 37 M5J H20 H20 H 0 1 N N N 17.609 -2.130 50.475 0.563 3.611 -0.349 H20 M5J 38 # # 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 M5J C9 C8 SING N N 1 M5J C9 C11 SING N N 2 M5J C8 C10 SING N N 3 M5J C11 C5 SING N N 4 M5J C11 N16 SING N N 5 M5J C2 C5 DOUB Y N 6 M5J C2 C1 SING Y N 7 M5J C5 C4 SING Y N 8 M5J C1 C3 DOUB Y N 9 M5J C10 N16 SING N N 10 M5J N16 C7 SING N N 11 M5J C4 C6 DOUB Y N 12 M5J C3 C6 SING Y N 13 M5J O17 C7 DOUB N N 14 M5J C7 C15 SING N N 15 M5J C12 C15 SING N N 16 M5J C6 F18 SING N N 17 M5J C15 C14 SING N N 18 M5J C15 C13 SING N N 19 M5J C1 H1 SING N N 20 M5J C10 H2 SING N N 21 M5J C10 H3 SING N N 22 M5J C11 H4 SING N N 23 M5J C12 H5 SING N N 24 M5J C12 H6 SING N N 25 M5J C12 H7 SING N N 26 M5J C13 H8 SING N N 27 M5J C13 H9 SING N N 28 M5J C13 H10 SING N N 29 M5J C14 H11 SING N N 30 M5J C14 H12 SING N N 31 M5J C14 H13 SING N N 32 M5J C2 H14 SING N N 33 M5J C3 H15 SING N N 34 M5J C4 H16 SING N N 35 M5J C8 H17 SING N N 36 M5J C8 H18 SING N N 37 M5J C9 H19 SING N N 38 M5J C9 H20 SING N N 39 # # 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 M5J SMILES ACDLabs 12.01 "c2cc(cc(C1N(CCC1)C(C(C)(C)C)=O)c2)F" M5J InChI InChI 1.03 "InChI=1S/C15H20FNO/c1-15(2,3)14(18)17-9-5-8-13(17)11-6-4-7-12(16)10-11/h4,6-7,10,13H,5,8-9H2,1-3H3/t13-/m0/s1" M5J InChIKey InChI 1.03 KAKAXRVKJWUSTC-ZDUSSCGKSA-N M5J SMILES_CANONICAL CACTVS 3.385 "CC(C)(C)C(=O)N1CCC[C@H]1c2cccc(F)c2" M5J SMILES CACTVS 3.385 "CC(C)(C)C(=O)N1CCC[CH]1c2cccc(F)c2" M5J SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)(C)C(=O)N1CCC[C@H]1c2cccc(c2)F" M5J SMILES "OpenEye OEToolkits" 2.0.7 "CC(C)(C)C(=O)N1CCCC1c2cccc(c2)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 M5J "SYSTEMATIC NAME" ACDLabs 12.01 "1-[(2S)-2-(3-fluorophenyl)pyrrolidin-1-yl]-2,2-dimethylpropan-1-one" M5J "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "1-[(2~{S})-2-(3-fluorophenyl)pyrrolidin-1-yl]-2,2-dimethyl-propan-1-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 M5J "Create component" 2019-03-26 RCSB M5J "Initial release" 2019-05-08 RCSB ##