data_46H # _chem_comp.id 46H _chem_comp.name "(3S)-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 46H _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 46H C4 C1 C 0 1 N N N 20.039 12.088 54.861 3.909 -0.509 -0.300 C4 46H 1 46H C5 C2 C 0 1 N N N 20.540 10.112 56.264 2.283 1.071 0.555 C5 46H 2 46H C6 C3 C 0 1 N N N 24.712 9.436 55.109 -2.531 1.222 0.112 C6 46H 3 46H N1 N1 N 0 1 N N N 23.696 8.406 55.353 -1.319 0.417 0.315 N1 46H 4 46H C7 C4 C 0 1 N N N 25.757 9.413 56.204 -3.555 0.385 -0.661 C7 46H 5 46H C8 C5 C 0 1 N N N 26.367 8.029 56.348 -3.792 -0.934 0.077 C8 46H 6 46H C9 C6 C 0 1 N N N 25.287 6.989 56.545 -2.482 -1.722 0.152 C9 46H 7 46H C10 C7 C 0 1 N N N 24.265 7.058 55.433 -1.446 -0.909 0.935 C10 46H 8 46H O O1 O 0 1 N N N 21.645 7.654 55.818 -0.030 1.937 -0.661 O 46H 9 46H C C8 C 0 1 N N N 22.377 8.587 55.546 -0.112 0.886 -0.062 C 46H 10 46H C1 C9 C 0 1 N N S 21.834 9.990 55.434 1.134 0.103 0.262 C1 46H 11 46H N N2 N 0 1 N N N 19.943 11.477 56.216 3.503 0.310 0.850 N 46H 12 46H C3 C10 C 0 1 N N N 20.206 11.017 53.814 2.809 -1.524 -0.618 C3 46H 13 46H C2 C11 C 0 1 N N N 21.546 10.308 53.969 1.509 -0.779 -0.932 C2 46H 14 46H H1 H1 H 0 1 N N N 20.905 12.765 54.829 4.071 0.134 -1.164 H1 46H 15 46H H2 H2 H 0 1 N N N 19.121 12.658 54.654 4.832 -1.037 -0.062 H2 46H 16 46H H3 H3 H 0 1 N N N 19.804 9.394 55.873 2.453 1.707 -0.314 H3 46H 17 46H H4 H4 H 0 1 N N N 20.771 9.867 57.311 2.025 1.691 1.414 H4 46H 18 46H H5 H5 H 0 1 N N N 25.197 9.245 54.140 -2.947 1.506 1.079 H5 46H 19 46H H6 H6 H 0 1 N N N 24.229 10.424 55.089 -2.284 2.117 -0.459 H6 46H 20 46H H7 H7 H 0 1 N N N 26.552 10.132 55.957 -4.493 0.935 -0.735 H7 46H 21 46H H8 H8 H 0 1 N N N 25.286 9.699 57.156 -3.175 0.178 -1.662 H8 46H 22 46H H9 H9 H 0 1 N N N 26.938 7.789 55.439 -4.149 -0.726 1.086 H9 46H 23 46H H10 H10 H 0 1 N N N 27.041 8.020 57.217 -4.539 -1.521 -0.458 H10 46H 24 46H H11 H11 H 0 1 N N N 24.785 7.168 57.507 -2.657 -2.671 0.658 H11 46H 25 46H H12 H12 H 0 1 N N N 25.746 5.989 56.551 -2.112 -1.909 -0.856 H12 46H 26 46H H13 H13 H 0 1 N N N 23.460 6.335 55.633 -0.484 -1.420 0.906 H13 46H 27 46H H14 H14 H 0 1 N N N 24.750 6.811 54.477 -1.774 -0.799 1.969 H14 46H 28 46H H15 H15 H 0 1 N N N 22.577 10.703 55.821 0.954 -0.523 1.135 H15 46H 29 46H H16 H16 H 0 1 N N N 20.426 12.062 56.868 3.384 -0.259 1.675 H16 46H 30 46H H18 H18 H 0 1 N N N 20.156 11.478 52.816 3.104 -2.121 -1.481 H18 46H 31 46H H19 H19 H 0 1 N N N 19.395 10.281 53.919 2.656 -2.177 0.241 H19 46H 32 46H H20 H20 H 0 1 N N N 21.524 9.370 53.395 0.712 -1.499 -1.118 H20 46H 33 46H H21 H21 H 0 1 N N N 22.343 10.958 53.579 1.651 -0.155 -1.815 H21 46H 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 46H C3 C2 SING N N 1 46H C3 C4 SING N N 2 46H C2 C1 SING N N 3 46H C4 N SING N N 4 46H C6 N1 SING N N 5 46H C6 C7 SING N N 6 46H N1 C10 SING N N 7 46H N1 C SING N N 8 46H C10 C9 SING N N 9 46H C1 C SING N N 10 46H C1 C5 SING N N 11 46H C O DOUB N N 12 46H C7 C8 SING N N 13 46H N C5 SING N N 14 46H C8 C9 SING N N 15 46H C4 H1 SING N N 16 46H C4 H2 SING N N 17 46H C5 H3 SING N N 18 46H C5 H4 SING N N 19 46H C6 H5 SING N N 20 46H C6 H6 SING N N 21 46H C7 H7 SING N N 22 46H C7 H8 SING N N 23 46H C8 H9 SING N N 24 46H C8 H10 SING N N 25 46H C9 H11 SING N N 26 46H C9 H12 SING N N 27 46H C10 H13 SING N N 28 46H C10 H14 SING N N 29 46H C1 H15 SING N N 30 46H N H16 SING N N 31 46H C3 H18 SING N N 32 46H C3 H19 SING N N 33 46H C2 H20 SING N N 34 46H C2 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 46H SMILES ACDLabs 12.01 "O=C(N1CCCCC1)C2CCCNC2" 46H 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-/m0/s1" 46H InChIKey InChI 1.03 OSZRYTYCKGZYLB-JTQLQIEISA-N 46H SMILES_CANONICAL CACTVS 3.385 "O=C([C@H]1CCCNC1)N2CCCCC2" 46H SMILES CACTVS 3.385 "O=C([CH]1CCCNC1)N2CCCCC2" 46H SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "C1CCN(CC1)C(=O)[C@H]2CCCNC2" 46H 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 46H "SYSTEMATIC NAME" ACDLabs 12.01 "(3S)-piperidin-3-yl(piperidin-1-yl)methanone" 46H "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "piperidin-1-yl-[(3S)-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 46H "Create component" 2015-02-11 EBI 46H "Initial release" 2016-02-17 RCSB #