data_GOY # _chem_comp.id GOY _chem_comp.name "di(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 2018-05-31 _chem_comp.pdbx_modified_date 2018-12-14 _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 GOY _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 5QHK _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 GOY N1 N1 N 0 1 N N N -16.431 -11.163 88.904 -1.113 0.152 0.159 N1 GOY 1 GOY C4 C1 C 0 1 N N N -17.875 -14.527 86.428 3.502 0.520 -0.566 C4 GOY 2 GOY C5 C2 C 0 1 N N N -17.424 -10.954 87.843 0.006 0.823 -0.180 C5 GOY 3 GOY C6 C3 C 0 1 N N N -16.396 -10.235 90.054 -2.084 0.738 1.092 C6 GOY 4 GOY C7 C4 C 0 1 N N N -15.727 -10.919 91.280 -3.468 0.725 0.437 C7 GOY 5 GOY C8 C5 C 0 1 N N N -14.433 -11.675 90.952 -3.805 -0.701 -0.006 C8 GOY 6 GOY C10 C6 C 0 1 N N N -15.014 -11.528 88.576 -1.388 -1.178 -0.403 C10 GOY 7 GOY N N2 N 0 1 N N N -17.645 -12.073 86.913 1.207 0.394 0.255 N GOY 8 GOY C C7 C 0 1 N N N -18.025 -14.200 84.946 3.757 -0.823 0.122 C GOY 9 GOY O O1 O 0 1 N N N -18.049 -9.870 87.716 -0.068 1.815 -0.879 O GOY 10 GOY C1 C8 C 0 1 N N N -18.393 -12.751 84.694 2.488 -1.675 0.068 C1 GOY 11 GOY C2 C9 C 0 1 N N N -18.806 -12.025 85.976 1.362 -0.955 0.817 C2 GOY 12 GOY C3 C10 C 0 1 N N N -17.171 -13.460 87.225 2.387 1.265 0.176 C3 GOY 13 GOY C9 C11 C 0 1 N N N -14.531 -12.480 89.650 -2.777 -1.172 -1.038 C9 GOY 14 GOY H1 H1 H 0 1 N N N -18.879 -14.670 86.854 4.413 1.118 -0.547 H1 GOY 15 GOY H2 H2 H 0 1 N N N -17.302 -15.461 86.519 3.200 0.349 -1.599 H2 GOY 16 GOY H3 H3 H 0 1 N N N -15.820 -9.339 89.780 -2.108 0.152 2.011 H3 GOY 17 GOY H4 H4 H 0 1 N N N -17.424 -9.944 90.317 -1.797 1.765 1.320 H4 GOY 18 GOY H5 H5 H 0 1 N N N -15.493 -10.142 92.023 -4.214 1.069 1.155 H5 GOY 19 GOY H6 H6 H 0 1 N N N -16.444 -11.634 91.710 -3.467 1.385 -0.430 H6 GOY 20 GOY H7 H7 H 0 1 N N N -14.211 -12.367 91.778 -3.782 -1.365 0.859 H7 GOY 21 GOY H8 H8 H 0 1 N N N -13.615 -10.946 90.854 -4.800 -0.718 -0.450 H8 GOY 22 GOY H9 H9 H 0 1 N N N -14.970 -12.018 87.592 -0.639 -1.417 -1.159 H9 GOY 23 GOY H10 H10 H 0 1 N N N -14.386 -10.625 88.564 -1.359 -1.923 0.391 H10 GOY 24 GOY H11 H11 H 0 1 N N N -18.813 -14.841 84.524 4.567 -1.344 -0.389 H11 GOY 25 GOY H12 H12 H 0 1 N N N -17.071 -14.412 84.442 4.035 -0.651 1.162 H12 GOY 26 GOY H13 H13 H 0 1 N N N -17.523 -12.236 84.260 2.195 -1.827 -0.971 H13 GOY 27 GOY H14 H14 H 0 1 N N N -19.232 -12.718 83.983 2.677 -2.641 0.537 H14 GOY 28 GOY H15 H15 H 0 1 N N N -19.063 -10.980 85.749 1.613 -0.884 1.875 H15 GOY 29 GOY H16 H16 H 0 1 N N N -19.675 -12.526 86.428 0.431 -1.510 0.697 H16 GOY 30 GOY H17 H17 H 0 1 N N N -17.341 -13.654 88.294 2.723 1.518 1.182 H17 GOY 31 GOY H18 H18 H 0 1 N N N -16.094 -13.517 87.009 2.133 2.176 -0.366 H18 GOY 32 GOY H19 H19 H 0 1 N N N -15.246 -13.308 89.770 -3.029 -2.179 -1.372 H19 GOY 33 GOY H20 H20 H 0 1 N N N -13.544 -12.884 89.381 -2.786 -0.493 -1.890 H20 GOY 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 GOY C1 C SING N N 1 GOY C1 C2 SING N N 2 GOY C C4 SING N N 3 GOY C2 N SING N N 4 GOY C4 C3 SING N N 5 GOY N C3 SING N N 6 GOY N C5 SING N N 7 GOY O C5 DOUB N N 8 GOY C5 N1 SING N N 9 GOY C10 N1 SING N N 10 GOY C10 C9 SING N N 11 GOY N1 C6 SING N N 12 GOY C9 C8 SING N N 13 GOY C6 C7 SING N N 14 GOY C8 C7 SING N N 15 GOY C4 H1 SING N N 16 GOY C4 H2 SING N N 17 GOY C6 H3 SING N N 18 GOY C6 H4 SING N N 19 GOY C7 H5 SING N N 20 GOY C7 H6 SING N N 21 GOY C8 H7 SING N N 22 GOY C8 H8 SING N N 23 GOY C10 H9 SING N N 24 GOY C10 H10 SING N N 25 GOY C H11 SING N N 26 GOY C H12 SING N N 27 GOY C1 H13 SING N N 28 GOY C1 H14 SING N N 29 GOY C2 H15 SING N N 30 GOY C2 H16 SING N N 31 GOY C3 H17 SING N N 32 GOY C3 H18 SING N N 33 GOY C9 H19 SING N N 34 GOY C9 H20 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 GOY InChI InChI 1.03 "InChI=1S/C11H20N2O/c14-11(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10H2" GOY InChIKey InChI 1.03 SNOJOKOVTYPHMC-UHFFFAOYSA-N GOY SMILES_CANONICAL CACTVS 3.385 "O=C(N1CCCCC1)N2CCCCC2" GOY SMILES CACTVS 3.385 "O=C(N1CCCCC1)N2CCCCC2" GOY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C1CCN(CC1)C(=O)N2CCCCC2" GOY SMILES "OpenEye OEToolkits" 2.0.6 "C1CCN(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 GOY "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "di(piperidin-1-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 GOY "Create component" 2018-05-31 RCSB GOY "Initial release" 2018-12-19 RCSB #