data_T7S # _chem_comp.id T7S _chem_comp.name "1-[4-(piperidine-1-carbonyl)piperidin-1-yl]ethan-1-one" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H22 N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-03-16 _chem_comp.pdbx_modified_date 2020-03-20 _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 238.326 _chem_comp.one_letter_code ? _chem_comp.three_letter_code T7S _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 5RFO _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 T7S N1 N1 N 0 1 N N N 6.296 -3.437 26.708 -2.350 -0.455 -0.200 N1 T7S 1 T7S C4 C1 C 0 1 N N N 6.467 -3.847 24.235 0.116 -0.365 -0.377 C4 T7S 2 T7S C5 C2 C 0 1 N N N 5.558 -4.775 23.446 0.649 0.720 0.561 C5 T7S 3 T7S C6 C3 C 0 1 N N N 6.299 -5.348 22.263 1.922 1.327 -0.038 C6 T7S 4 T7S C7 C4 C 0 1 N N N 5.757 -3.294 25.451 -1.156 -0.940 0.193 C7 T7S 5 T7S C8 C5 C 0 1 N N N 7.691 -3.790 27.000 -3.599 -1.082 0.254 C8 T7S 6 T7S C10 C6 C 0 1 N N N 7.046 -4.732 29.199 -4.684 1.140 -0.100 C10 T7S 7 T7S N N2 N 0 1 N N N 6.769 -4.256 21.403 2.877 0.244 -0.313 N T7S 8 T7S C C7 C 0 1 N N N 6.857 -3.021 19.275 4.535 1.411 1.104 C T7S 9 T7S O O1 O 0 1 N N N 5.485 -4.904 19.659 4.938 -0.558 -0.133 O T7S 10 T7S C1 C8 C 0 1 N N N 6.315 -4.136 20.132 4.132 0.295 0.175 C1 T7S 11 T7S C11 C9 C 0 1 N N N 5.606 -4.343 28.910 -3.329 1.768 -0.432 C11 T7S 12 T7S C12 C10 C 0 1 N N N 5.513 -3.188 27.927 -2.428 0.715 -1.085 C12 T7S 13 T7S C2 C11 C 0 1 N N N 7.689 -3.349 22.104 2.437 -0.894 -1.131 C2 T7S 14 T7S C3 C12 C 0 1 N N N 7.003 -2.745 23.313 1.159 -1.476 -0.520 C3 T7S 15 T7S C9 C13 C 0 1 N N N 7.769 -5.006 27.895 -4.486 -0.009 0.892 C9 T7S 16 T7S O1 O2 O 0 1 N N N 4.674 -2.731 25.310 -1.104 -1.840 1.004 O1 T7S 17 T7S H6 H1 H 0 1 N N N 7.327 -4.436 24.585 -0.089 0.069 -1.355 H6 T7S 18 T7S H7 H2 H 0 1 N N N 5.223 -5.596 24.097 -0.103 1.500 0.681 H7 T7S 19 T7S H8 H3 H 0 1 N N N 4.684 -4.210 23.089 0.877 0.282 1.533 H8 T7S 20 T7S H9 H4 H 0 1 N N N 7.161 -5.932 22.618 1.679 1.844 -0.965 H9 T7S 21 T7S H10 H5 H 0 1 N N N 5.625 -6.002 21.690 2.361 2.029 0.671 H10 T7S 22 T7S H12 H6 H 0 1 N N N 8.212 -4.005 26.056 -4.116 -1.525 -0.598 H12 T7S 23 T7S H11 H7 H 0 1 N N N 8.178 -2.942 27.503 -3.373 -1.856 0.987 H11 T7S 24 T7S H15 H8 H 0 1 N N N 7.063 -5.637 29.824 -5.335 1.894 0.343 H15 T7S 25 T7S H16 H9 H 0 1 N N N 7.548 -3.910 29.730 -5.140 0.757 -1.013 H16 T7S 26 T7S H H10 H 0 1 N N N 6.393 -3.065 18.279 3.716 2.126 1.189 H T7S 27 T7S H21 H11 H 0 1 N N N 6.627 -2.053 19.744 4.763 1.001 2.088 H21 T7S 28 T7S H1 H12 H 0 1 N N N 7.947 -3.131 19.177 5.416 1.914 0.707 H1 T7S 29 T7S H18 H13 H 0 1 N N N 5.082 -5.212 28.487 -3.473 2.602 -1.120 H18 T7S 30 T7S H17 H14 H 0 1 N N N 5.123 -4.047 29.853 -2.861 2.130 0.484 H17 T7S 31 T7S H20 H15 H 0 1 N N N 4.459 -3.043 27.648 -1.431 1.129 -1.233 H20 T7S 32 T7S H19 H16 H 0 1 N N N 5.893 -2.277 28.413 -2.850 0.419 -2.046 H19 T7S 33 T7S H2 H17 H 0 1 N N N 8.575 -3.912 22.432 2.236 -0.558 -2.148 H2 T7S 34 T7S H3 H18 H 0 1 N N N 7.998 -2.544 21.421 3.217 -1.656 -1.146 H3 T7S 35 T7S H4 H19 H 0 1 N N N 7.725 -2.128 23.868 1.382 -1.894 0.462 H4 T7S 36 T7S H5 H20 H 0 1 N N N 6.166 -2.116 22.977 0.769 -2.260 -1.169 H5 T7S 37 T7S H14 H21 H 0 1 N N N 7.298 -5.862 27.390 -5.454 -0.441 1.146 H14 T7S 38 T7S H13 H22 H 0 1 N N N 8.824 -5.238 28.104 -4.007 0.369 1.796 H13 T7S 39 # # 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 T7S C1 C SING N N 1 T7S C1 O DOUB N N 2 T7S N C1 SING N N 3 T7S C2 N SING N N 4 T7S C3 C2 SING N N 5 T7S C4 C3 SING N N 6 T7S C4 C5 SING N N 7 T7S C5 C6 SING N N 8 T7S C6 N SING N N 9 T7S C7 C4 SING N N 10 T7S O1 C7 DOUB N N 11 T7S C7 N1 SING N N 12 T7S N1 C8 SING N N 13 T7S C9 C8 SING N N 14 T7S C10 C9 SING N N 15 T7S C11 C10 SING N N 16 T7S C12 C11 SING N N 17 T7S N1 C12 SING N N 18 T7S C4 H6 SING N N 19 T7S C5 H7 SING N N 20 T7S C5 H8 SING N N 21 T7S C6 H9 SING N N 22 T7S C6 H10 SING N N 23 T7S C8 H12 SING N N 24 T7S C8 H11 SING N N 25 T7S C10 H15 SING N N 26 T7S C10 H16 SING N N 27 T7S C H SING N N 28 T7S C H21 SING N N 29 T7S C H1 SING N N 30 T7S C11 H18 SING N N 31 T7S C11 H17 SING N N 32 T7S C12 H20 SING N N 33 T7S C12 H19 SING N N 34 T7S C2 H2 SING N N 35 T7S C2 H3 SING N N 36 T7S C3 H4 SING N N 37 T7S C3 H5 SING N N 38 T7S C9 H14 SING N N 39 T7S C9 H13 SING N N 40 # # 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 T7S SMILES ACDLabs 12.01 "N1(CCCCC1)C(C2CCN(CC2)C(C)=O)=O" T7S InChI InChI 1.03 "InChI=1S/C13H22N2O2/c1-11(16)14-9-5-12(6-10-14)13(17)15-7-3-2-4-8-15/h12H,2-10H2,1H3" T7S InChIKey InChI 1.03 VFXWKIZCOQQJGS-UHFFFAOYSA-N T7S SMILES_CANONICAL CACTVS 3.385 "CC(=O)N1CCC(CC1)C(=O)N2CCCCC2" T7S SMILES CACTVS 3.385 "CC(=O)N1CCC(CC1)C(=O)N2CCCCC2" T7S SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(=O)N1CCC(CC1)C(=O)N2CCCCC2" T7S SMILES "OpenEye OEToolkits" 2.0.7 "CC(=O)N1CCC(CC1)C(=O)N2CCCCC2" # # 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 T7S "SYSTEMATIC NAME" ACDLabs 12.01 "1-[4-(piperidine-1-carbonyl)piperidin-1-yl]ethan-1-one" T7S "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "1-(4-piperidin-1-ylcarbonylpiperidin-1-yl)ethanone" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site T7S "Create component" 2020-03-16 RCSB T7S "Initial release" 2020-03-25 RCSB ##