data_46J # _chem_comp.id 46J _chem_comp.name "(3R)-piperidin-3-yl(piperidin-1-yl)methanone" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H20 N2 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-02-11 _chem_comp.pdbx_modified_date 2016-02-12 _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 196.289 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 46J _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 4Y3T _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 46J C1 C1 C 0 1 N N R 28.942 6.387 59.142 -1.111 -0.041 0.207 C1 46J 1 46J C2 C2 C 0 1 N N N 27.588 5.680 59.232 -2.124 -0.958 0.898 C2 46J 2 46J N1 N1 N 0 1 N N N 29.755 8.618 59.679 1.297 -0.194 -0.339 N1 46J 3 46J C3 C3 C 0 1 N N N 27.578 4.405 58.395 -3.399 -0.164 1.196 C3 46J 4 46J O O1 O 0 1 N N N 28.281 7.648 61.048 0.065 -2.037 -0.248 O 46J 5 46J C C4 C 0 1 N N N 28.959 7.599 60.041 0.125 -0.830 -0.143 C 46J 6 46J C10 C5 C 0 1 N N N 29.846 9.858 60.454 1.408 1.255 -0.123 C10 46J 7 46J C9 C6 C 0 1 N N N 29.310 11.007 59.627 2.565 1.522 0.845 C9 46J 8 46J C8 C7 C 0 1 N N N 30.034 11.105 58.294 3.838 0.868 0.304 C8 46J 9 46J C7 C8 C 0 1 N N N 30.030 9.772 57.564 3.633 -0.645 0.202 C7 46J 10 46J C6 C9 C 0 1 N N N 30.556 8.671 58.453 2.490 -0.938 -0.767 C6 46J 11 46J C5 C10 C 0 1 N N N 30.076 5.417 59.530 -1.733 0.526 -1.071 C5 46J 12 46J N N2 N 0 1 N N N 30.015 4.214 58.651 -2.949 1.277 -0.733 N 46J 13 46J C4 C11 C 0 1 N N N 28.720 3.499 58.788 -3.955 0.407 -0.111 C4 46J 14 46J H1 H1 H 0 1 N N N 29.101 6.712 58.103 -0.844 0.777 0.876 H1 46J 15 46J H2 H2 H 0 1 N N N 26.804 6.358 58.864 -2.361 -1.797 0.245 H2 46J 16 46J H3 H3 H 0 1 N N N 27.386 5.422 60.282 -1.700 -1.331 1.831 H3 46J 17 46J H4 H4 H 0 1 N N N 27.677 4.670 57.332 -4.140 -0.822 1.650 H4 46J 18 46J H5 H5 H 0 1 N N N 26.627 3.876 58.554 -3.168 0.652 1.881 H5 46J 19 46J H6 H6 H 0 1 N N N 30.897 10.052 60.714 1.604 1.752 -1.073 H6 46J 20 46J H7 H7 H 0 1 N N N 29.252 9.760 61.375 0.478 1.633 0.303 H7 46J 21 46J H8 H8 H 0 1 N N N 29.451 11.946 60.182 2.720 2.597 0.939 H8 46J 22 46J H9 H9 H 0 1 N N N 28.237 10.847 59.443 2.326 1.102 1.822 H9 46J 23 46J H10 H10 H 0 1 N N N 31.075 11.412 58.473 4.062 1.271 -0.684 H10 46J 24 46J H11 H11 H 0 1 N N N 29.532 11.858 57.668 4.669 1.077 0.978 H11 46J 25 46J H12 H12 H 0 1 N N N 29.001 9.530 57.261 4.548 -1.113 -0.161 H12 46J 26 46J H13 H13 H 0 1 N N N 30.667 9.849 56.670 3.385 -1.046 1.185 H13 46J 27 46J H14 H14 H 0 1 N N N 30.487 7.708 57.926 2.275 -2.006 -0.767 H14 46J 28 46J H15 H15 H 0 1 N N N 31.606 8.874 58.708 2.771 -0.619 -1.771 H15 46J 29 46J H16 H16 H 0 1 N N N 29.956 5.112 60.580 -1.020 1.191 -1.559 H16 46J 30 46J H17 H17 H 0 1 N N N 31.047 5.917 59.402 -1.987 -0.292 -1.745 H17 46J 31 46J H18 H18 H 0 1 N N N 30.757 3.592 58.901 -3.326 1.740 -1.546 H18 46J 32 46J H20 H20 H 0 1 N N N 28.589 3.182 59.833 -4.198 -0.410 -0.790 H20 46J 33 46J H21 H21 H 0 1 N N N 28.723 2.614 58.134 -4.855 0.984 0.100 H21 46J 34 # 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 46J C7 C8 SING N N 1 46J C7 C6 SING N N 2 46J C8 C9 SING N N 3 46J C3 C4 SING N N 4 46J C3 C2 SING N N 5 46J C6 N1 SING N N 6 46J N C4 SING N N 7 46J N C5 SING N N 8 46J C1 C2 SING N N 9 46J C1 C5 SING N N 10 46J C1 C SING N N 11 46J C9 C10 SING N N 12 46J N1 C SING N N 13 46J N1 C10 SING N N 14 46J C O DOUB N N 15 46J C1 H1 SING N N 16 46J C2 H2 SING N N 17 46J C2 H3 SING N N 18 46J C3 H4 SING N N 19 46J C3 H5 SING N N 20 46J C10 H6 SING N N 21 46J C10 H7 SING N N 22 46J C9 H8 SING N N 23 46J C9 H9 SING N N 24 46J C8 H10 SING N N 25 46J C8 H11 SING N N 26 46J C7 H12 SING N N 27 46J C7 H13 SING N N 28 46J C6 H14 SING N N 29 46J C6 H15 SING N N 30 46J C5 H16 SING N N 31 46J C5 H17 SING N N 32 46J N H18 SING N N 33 46J C4 H20 SING N N 34 46J C4 H21 SING N N 35 # 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 46J SMILES ACDLabs 12.01 "O=C(N1CCCCC1)C2CCCNC2" 46J InChI InChI 1.03 "InChI=1S/C11H20N2O/c14-11(10-5-4-6-12-9-10)13-7-2-1-3-8-13/h10,12H,1-9H2/t10-/m1/s1" 46J InChIKey InChI 1.03 OSZRYTYCKGZYLB-SNVBAGLBSA-N 46J SMILES_CANONICAL CACTVS 3.385 "O=C([C@@H]1CCCNC1)N2CCCCC2" 46J SMILES CACTVS 3.385 "O=C([CH]1CCCNC1)N2CCCCC2" 46J SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "C1CCN(CC1)C(=O)[C@@H]2CCCNC2" 46J SMILES "OpenEye OEToolkits" 1.9.2 "C1CCN(CC1)C(=O)C2CCCNC2" # 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 46J "SYSTEMATIC NAME" ACDLabs 12.01 "(3R)-piperidin-3-yl(piperidin-1-yl)methanone" 46J "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "piperidin-1-yl-[(3R)-piperidin-3-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 46J "Create component" 2015-02-11 EBI 46J "Initial release" 2016-02-17 RCSB #