data_311 # _chem_comp.id 311 _chem_comp.name "(3,3-dimethylpiperidin-1-yl)(6-(3-fluoro-4-methylphenyl)pyridin-2-yl)methanone" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H23 F N2 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-04-02 _chem_comp.pdbx_modified_date 2011-06-04 _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 326.408 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 311 _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 ? _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 311 C13 C13 C 0 1 N N N 46.821 60.530 80.388 -1.861 -0.956 0.359 C13 311 1 311 C18 C18 C 0 1 Y N N 39.940 63.074 80.835 4.452 -0.073 -0.106 C18 311 2 311 C17 C17 C 0 1 Y N N 44.631 61.729 83.318 -1.278 1.814 0.171 C17 311 3 311 C16 C16 C 0 1 Y N N 42.637 62.992 83.412 0.980 1.371 -0.057 C16 311 4 311 C15 C15 C 0 1 Y N N 41.463 63.468 82.598 2.114 0.430 0.114 C15 311 5 311 C19 C19 C 0 1 N N N 45.452 60.860 82.427 -2.623 1.358 0.592 C19 311 6 311 C20 C20 C 0 1 N N N 46.140 60.642 78.979 -2.416 -1.924 -0.691 C20 311 7 311 C11 C11 C 0 1 N N N 46.173 62.122 78.542 -3.731 -2.520 -0.185 C11 311 8 311 C12 C12 C 0 1 N N N 45.990 62.857 80.922 -4.224 -0.427 1.086 C12 311 9 311 C1 C1 C 0 1 N N N 37.976 64.423 80.085 5.380 -2.287 0.607 C1 311 10 311 C2 C2 C 0 1 N N N 44.653 60.208 79.043 -1.406 -3.047 -0.935 C2 311 11 311 C3 C3 C 0 1 N N N 46.806 59.704 77.931 -2.667 -1.170 -1.998 C3 311 12 311 C4 C4 C 0 1 Y N N 44.004 62.735 85.381 0.146 3.511 -0.751 C4 311 13 311 C5 C5 C 0 1 Y N N 42.872 63.253 84.749 1.209 2.638 -0.601 C5 311 14 311 C6 C6 C 0 1 Y N N 44.896 61.899 84.648 -1.117 3.092 -0.359 C6 311 15 311 C7 C7 C 0 1 Y N N 39.526 65.087 82.032 2.955 -1.708 0.812 C7 311 16 311 C8 C8 C 0 1 Y N N 40.677 64.670 82.811 1.897 -0.835 0.655 C8 311 17 311 C9 C9 C 0 1 Y N N 41.018 62.665 81.564 3.400 0.808 -0.267 C9 311 18 311 C10 C10 C 0 1 N N N 45.365 62.960 79.513 -4.752 -1.401 0.028 C10 311 19 311 C14 C14 C 0 1 Y N N 39.174 64.215 81.009 4.229 -1.330 0.433 C14 311 20 311 N21 N21 N 0 1 Y N N 43.490 62.234 82.710 -0.237 1.003 0.307 N21 311 21 311 N22 N22 N 0 1 N N N 46.036 61.384 81.316 -2.892 0.040 0.676 N22 311 22 311 O23 O23 O 0 1 N N N 45.626 59.698 82.858 -3.484 2.172 0.862 O23 311 23 311 F24 F24 F 0 1 N N N 39.578 62.263 79.904 5.699 0.289 -0.480 F24 311 24 311 H13 H13 H 0 1 N N N 46.816 59.486 80.733 -1.596 -1.508 1.261 H13 311 25 311 H13A H13A H 0 0 N N N 47.870 60.859 80.344 -0.978 -0.455 -0.037 H13A 311 26 311 H11 H11 H 0 1 N N N 47.214 62.477 78.532 -4.116 -3.228 -0.919 H11 311 27 311 H11A H11A H 0 0 N N N 45.741 62.214 77.535 -3.556 -3.037 0.759 H11A 311 28 311 H12 H12 H 0 1 N N N 47.008 63.274 80.911 -4.900 0.424 1.171 H12 311 29 311 H12A H12A H 0 0 N N N 45.388 63.425 81.647 -4.152 -0.936 2.048 H12A 311 30 311 H1 H1 H 0 1 N N N 37.055 64.473 80.684 5.826 -2.144 1.591 H1 311 31 311 H1A H1A H 0 1 N N N 38.102 65.363 79.527 5.017 -3.311 0.518 H1A 311 32 311 H1B H1B H 0 1 N N N 37.908 63.583 79.378 6.129 -2.099 -0.162 H1B 311 33 311 H2 H2 H 0 1 N N N 44.345 60.105 80.094 -1.229 -3.585 -0.003 H2 311 34 311 H2A H2A H 0 1 N N N 44.028 60.968 78.551 -1.801 -3.736 -1.682 H2A 311 35 311 H2B H2B H 0 1 N N N 44.531 59.243 78.529 -0.468 -2.622 -1.293 H2B 311 36 311 H3 H3 H 0 1 N N N 46.963 60.255 76.992 -1.731 -0.743 -2.357 H3 311 37 311 H3A H3A H 0 1 N N N 47.775 59.353 78.316 -3.062 -1.859 -2.745 H3A 311 38 311 H3B H3B H 0 1 N N N 46.151 58.840 77.744 -3.388 -0.371 -1.824 H3B 311 39 311 H4 H4 H 0 1 N N N 44.202 62.966 86.417 0.296 4.495 -1.168 H4 311 40 311 H5 H5 H 0 1 N N N 42.176 63.861 85.308 2.204 2.933 -0.896 H5 311 41 311 H6 H6 H 0 1 N N N 45.742 61.422 85.121 -1.967 3.750 -0.464 H6 311 42 311 H7 H7 H 0 1 N N N 38.987 66.001 82.231 2.786 -2.689 1.232 H7 311 43 311 H8 H8 H 0 1 N N N 40.977 65.314 83.625 0.902 -1.133 0.951 H8 311 44 311 H9 H9 H 0 1 N N N 41.514 61.733 81.338 3.574 1.788 -0.687 H9 311 45 311 H10 H10 H 0 1 N N N 45.370 64.010 79.185 -4.909 -0.868 -0.910 H10 311 46 311 H10A H10A H 0 0 N N N 44.329 62.592 79.543 -5.696 -1.829 0.367 H10A 311 47 # 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 311 C13 C20 SING N N 1 311 C13 N22 SING N N 2 311 C18 C9 DOUB Y N 3 311 C18 C14 SING Y N 4 311 C18 F24 SING N N 5 311 C17 C19 SING N N 6 311 C17 C6 DOUB Y N 7 311 C17 N21 SING Y N 8 311 C16 C15 SING Y N 9 311 C16 C5 SING Y N 10 311 C16 N21 DOUB Y N 11 311 C15 C8 DOUB Y N 12 311 C15 C9 SING Y N 13 311 C19 N22 SING N N 14 311 C19 O23 DOUB N N 15 311 C20 C11 SING N N 16 311 C20 C2 SING N N 17 311 C20 C3 SING N N 18 311 C11 C10 SING N N 19 311 C12 C10 SING N N 20 311 C12 N22 SING N N 21 311 C1 C14 SING N N 22 311 C4 C5 DOUB Y N 23 311 C4 C6 SING Y N 24 311 C7 C8 SING Y N 25 311 C7 C14 DOUB Y N 26 311 C13 H13 SING N N 27 311 C13 H13A SING N N 28 311 C11 H11 SING N N 29 311 C11 H11A SING N N 30 311 C12 H12 SING N N 31 311 C12 H12A SING N N 32 311 C1 H1 SING N N 33 311 C1 H1A SING N N 34 311 C1 H1B SING N N 35 311 C2 H2 SING N N 36 311 C2 H2A SING N N 37 311 C2 H2B SING N N 38 311 C3 H3 SING N N 39 311 C3 H3A SING N N 40 311 C3 H3B SING N N 41 311 C4 H4 SING N N 42 311 C5 H5 SING N N 43 311 C6 H6 SING N N 44 311 C7 H7 SING N N 45 311 C8 H8 SING N N 46 311 C9 H9 SING N N 47 311 C10 H10 SING N N 48 311 C10 H10A SING N N 49 # 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 311 SMILES ACDLabs 10.04 "O=C(c2nc(c1ccc(c(F)c1)C)ccc2)N3CCCC(C)(C3)C" 311 SMILES_CANONICAL CACTVS 3.341 "Cc1ccc(cc1F)c2cccc(n2)C(=O)N3CCCC(C)(C)C3" 311 SMILES CACTVS 3.341 "Cc1ccc(cc1F)c2cccc(n2)C(=O)N3CCCC(C)(C)C3" 311 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "Cc1ccc(cc1F)c2cccc(n2)C(=O)N3CCCC(C3)(C)C" 311 SMILES "OpenEye OEToolkits" 1.5.0 "Cc1ccc(cc1F)c2cccc(n2)C(=O)N3CCCC(C3)(C)C" 311 InChI InChI 1.03 "InChI=1S/C20H23FN2O/c1-14-8-9-15(12-16(14)21)17-6-4-7-18(22-17)19(24)23-11-5-10-20(2,3)13-23/h4,6-9,12H,5,10-11,13H2,1-3H3" 311 InChIKey InChI 1.03 SIDDLTBLAQYZIZ-UHFFFAOYSA-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 311 "SYSTEMATIC NAME" ACDLabs 10.04 "2-[(3,3-dimethylpiperidin-1-yl)carbonyl]-6-(3-fluoro-4-methylphenyl)pyridine" 311 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(3,3-dimethylpiperidin-1-yl)-[6-(3-fluoro-4-methyl-phenyl)pyridin-2-yl]methanone" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 311 "Create component" 2008-04-02 RCSB 311 "Modify aromatic_flag" 2011-06-04 RCSB 311 "Modify descriptor" 2011-06-04 RCSB #