data_H3G # _chem_comp.id H3G _chem_comp.name "(4-tert-butylpiperidin-1-yl)(phenyl)methanone" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H23 N O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-06-11 _chem_comp.pdbx_modified_date 2019-03-22 _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 245.360 _chem_comp.one_letter_code ? _chem_comp.three_letter_code H3G _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 5QGU _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 H3G N1 N1 N 0 1 N N N 33.738 -44.464 75.291 0.211 -0.963 0.545 N1 H3G 1 H3G C4 C1 C 0 1 N N N 38.559 -46.527 74.786 -4.847 -0.303 -0.073 C4 H3G 2 H3G C5 C2 C 0 1 N N N 36.597 -45.043 75.487 -2.431 0.044 0.460 C5 H3G 3 H3G C6 C3 C 0 1 N N N 35.638 -45.860 74.621 -1.236 0.985 0.288 C6 H3G 4 H3G C7 C4 C 0 1 N N N 34.219 -45.841 75.158 -0.024 0.405 1.026 C7 H3G 5 H3G C8 C5 C 0 1 N N N 34.603 -43.623 76.125 -0.898 -1.926 0.581 C8 H3G 6 H3G C10 C6 C 0 1 N N N 32.633 -43.957 74.732 1.421 -1.327 0.075 C10 H3G 7 H3G C13 C7 C 0 1 Y N N 31.365 -46.092 71.875 3.835 1.413 0.952 C13 H3G 8 H3G C15 C8 C 0 1 Y N N 29.594 -45.795 73.440 4.221 0.750 -1.321 C15 H3G 9 H3G C1 C9 C 0 1 N N N 38.240 -44.327 73.682 -3.347 0.806 -1.736 C1 H3G 10 H3G C2 C10 C 0 1 N N N 38.082 -45.086 75.006 -3.651 0.636 -0.246 C2 H3G 11 H3G C3 C11 C 0 1 N N N 39.011 -44.435 76.044 -3.982 2.000 0.365 C3 H3G 12 H3G C9 C12 C 0 1 N N N 36.031 -43.630 75.610 -2.100 -1.320 -0.151 C9 H3G 13 H3G O1 O1 O 0 1 N N N 32.328 -42.779 74.873 1.622 -2.478 -0.260 O1 H3G 14 H3G C11 C13 C 0 1 Y N N 31.747 -44.819 73.878 2.504 -0.326 -0.033 C11 H3G 15 H3G C12 C14 C 0 1 Y N N 32.205 -45.333 72.672 2.823 0.481 1.060 C12 H3G 16 H3G C14 C15 C 0 1 Y N N 30.066 -46.327 72.263 4.533 1.548 -0.235 C14 H3G 17 H3G C16 C16 C 0 1 Y N N 30.423 -45.025 74.239 3.211 -0.185 -1.228 C16 H3G 18 H3G H1 H1 H 0 1 N N N 38.456 -47.095 75.722 -4.611 -1.274 -0.509 H1 H3G 19 H3G H2 H2 H 0 1 N N N 37.949 -46.999 74.002 -5.064 -0.424 0.988 H2 H3G 20 H3G H3 H3 H 0 1 N N N 39.614 -46.520 74.475 -5.716 0.119 -0.577 H3 H3G 21 H3G H4 H4 H 0 1 N N N 36.579 -45.486 76.494 -2.648 -0.077 1.521 H4 H3G 22 H3G H5 H5 H 0 1 N N N 35.990 -46.902 74.589 -1.002 1.087 -0.771 H5 H3G 23 H3G H6 H6 H 0 1 N N N 35.637 -45.442 73.604 -1.480 1.962 0.703 H6 H3G 24 H3G H7 H7 H 0 1 N N N 33.563 -46.388 74.465 -0.223 0.387 2.097 H7 H3G 25 H3G H8 H8 H 0 1 N N N 34.199 -46.328 76.144 0.854 1.019 0.825 H8 H3G 26 H3G H9 H9 H 0 1 N N N 34.221 -42.591 76.113 -0.597 -2.849 0.087 H9 H3G 27 H3G H10 H10 H 0 1 N N N 34.591 -44.006 77.156 -1.167 -2.136 1.616 H10 H3G 28 H3G H11 H11 H 0 1 N N N 31.731 -46.501 70.945 4.080 2.042 1.796 H11 H3G 29 H3G H12 H12 H 0 1 N N N 28.574 -45.978 73.742 4.769 0.860 -2.245 H12 H3G 30 H3G H13 H13 H 0 1 N N N 37.904 -43.288 73.812 -4.217 1.228 -2.239 H13 H3G 31 H3G H14 H14 H 0 1 N N N 39.297 -44.335 73.379 -2.495 1.475 -1.859 H14 H3G 32 H3G H15 H15 H 0 1 N N N 37.632 -44.814 72.905 -3.111 -0.165 -2.171 H15 H3G 33 H3G H16 H16 H 0 1 N N N 38.916 -44.963 77.004 -4.199 1.879 1.426 H16 H3G 34 H3G H17 H17 H 0 1 N N N 40.052 -44.496 75.694 -3.131 2.669 0.242 H17 H3G 35 H3G H18 H18 H 0 1 N N N 38.730 -43.380 76.176 -4.852 2.422 -0.138 H18 H3G 36 H3G H19 H19 H 0 1 N N N 36.661 -43.056 76.306 -2.960 -1.982 -0.050 H19 H3G 37 H3G H20 H20 H 0 1 N N N 36.052 -43.153 74.619 -1.858 -1.196 -1.207 H20 H3G 38 H3G H21 H21 H 0 1 N N N 33.219 -45.140 72.355 2.280 0.377 1.987 H21 H3G 39 H3G H22 H22 H 0 1 N N N 29.418 -46.929 71.644 5.324 2.278 -0.313 H22 H3G 40 H3G H23 H23 H 0 1 N N N 30.038 -44.583 75.146 2.969 -0.807 -2.077 H23 H3G 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 H3G C13 C14 DOUB Y N 1 H3G C13 C12 SING Y N 2 H3G C14 C15 SING Y N 3 H3G C12 C11 DOUB Y N 4 H3G C15 C16 DOUB Y N 5 H3G C1 C2 SING N N 6 H3G C11 C16 SING Y N 7 H3G C11 C10 SING N N 8 H3G C6 C7 SING N N 9 H3G C6 C5 SING N N 10 H3G C10 O1 DOUB N N 11 H3G C10 N1 SING N N 12 H3G C4 C2 SING N N 13 H3G C2 C5 SING N N 14 H3G C2 C3 SING N N 15 H3G C7 N1 SING N N 16 H3G N1 C8 SING N N 17 H3G C5 C9 SING N N 18 H3G C9 C8 SING N N 19 H3G C4 H1 SING N N 20 H3G C4 H2 SING N N 21 H3G C4 H3 SING N N 22 H3G C5 H4 SING N N 23 H3G C6 H5 SING N N 24 H3G C6 H6 SING N N 25 H3G C7 H7 SING N N 26 H3G C7 H8 SING N N 27 H3G C8 H9 SING N N 28 H3G C8 H10 SING N N 29 H3G C13 H11 SING N N 30 H3G C15 H12 SING N N 31 H3G C1 H13 SING N N 32 H3G C1 H14 SING N N 33 H3G C1 H15 SING N N 34 H3G C3 H16 SING N N 35 H3G C3 H17 SING N N 36 H3G C3 H18 SING N N 37 H3G C9 H19 SING N N 38 H3G C9 H20 SING N N 39 H3G C12 H21 SING N N 40 H3G C14 H22 SING N N 41 H3G C16 H23 SING N N 42 # # 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 H3G SMILES ACDLabs 12.01 "N1(CCC(CC1)C(C)(C)C)C(=O)c2ccccc2" H3G InChI InChI 1.03 "InChI=1S/C16H23NO/c1-16(2,3)14-9-11-17(12-10-14)15(18)13-7-5-4-6-8-13/h4-8,14H,9-12H2,1-3H3" H3G InChIKey InChI 1.03 UVPFTRNYXLMKBI-UHFFFAOYSA-N H3G SMILES_CANONICAL CACTVS 3.385 "CC(C)(C)C1CCN(CC1)C(=O)c2ccccc2" H3G SMILES CACTVS 3.385 "CC(C)(C)C1CCN(CC1)C(=O)c2ccccc2" H3G SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)(C)C1CCN(CC1)C(=O)c2ccccc2" H3G SMILES "OpenEye OEToolkits" 2.0.6 "CC(C)(C)C1CCN(CC1)C(=O)c2ccccc2" # # 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 H3G "SYSTEMATIC NAME" ACDLabs 12.01 "(4-tert-butylpiperidin-1-yl)(phenyl)methanone" H3G "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(4-~{tert}-butylpiperidin-1-yl)-phenyl-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 H3G "Create component" 2018-06-11 RCSB H3G "Initial release" 2019-03-27 RCSB ##