data_4XE # _chem_comp.id 4XE _chem_comp.name "4-[2-oxo-2-(piperidin-1-yl)ethyl]piperazin-1-ium" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H22 N3 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 2015-06-17 _chem_comp.pdbx_modified_date 2015-08-07 _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 212.312 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4XE _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 5C3H _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 4XE C2 C1 C 0 1 N N N -15.287 -18.979 -4.941 -0.578 -0.292 -0.514 C2 4XE 1 4XE C3 C2 C 0 1 N N N -16.563 -18.959 -4.109 0.419 0.812 -0.276 C3 4XE 2 4XE N4 N1 N 0 1 N N N -16.429 -19.282 -2.680 1.781 0.264 -0.340 N4 4XE 3 4XE C5 C3 C 0 1 N N N -15.751 -18.230 -1.911 2.026 -0.668 0.771 C5 4XE 4 4XE C6 C4 C 0 1 N N N -15.800 -18.542 -0.425 3.430 -1.260 0.634 C6 4XE 5 4XE C8 C5 C 0 1 N N N -15.874 -20.943 -0.948 4.180 0.731 -0.476 C8 4XE 6 4XE C11 C6 C 0 1 N N N -14.192 -19.008 -7.083 -2.884 -1.090 -0.720 C11 4XE 7 4XE C12 C7 C 0 1 N N N -14.466 -19.576 -8.467 -3.881 -1.094 0.443 C12 4XE 8 4XE C13 C8 C 0 1 N N N -15.578 -18.809 -9.166 -4.489 0.302 0.592 C13 4XE 9 4XE C14 C9 C 0 1 N N N -16.821 -18.764 -8.302 -3.383 1.312 0.907 C14 4XE 10 4XE C15 C10 C 0 1 N N N -16.502 -18.190 -6.932 -2.381 1.343 -0.251 C15 4XE 11 4XE O1 O1 O 0 1 N N N -14.180 -19.019 -4.414 -0.193 -1.424 -0.717 O1 4XE 12 4XE N7 N2 N 1 1 N N N -15.199 -19.878 -0.161 4.423 -0.177 0.652 N7 4XE 13 4XE C9 C11 C 0 1 N N N -15.837 -20.604 -2.425 2.782 1.340 -0.349 C9 4XE 14 4XE N10 N3 N 0 1 N N N -15.422 -18.947 -6.287 -1.899 -0.023 -0.496 N10 4XE 15 4XE H16 H1 H 0 1 N N N -16.992 -17.949 -4.183 0.300 1.580 -1.040 H16 4XE 16 4XE H17 H2 H 0 1 N N N -17.260 -19.687 -4.551 0.249 1.249 0.708 H17 4XE 17 4XE H19 H4 H 0 1 N N N -14.701 -18.166 -2.233 1.947 -0.134 1.718 H19 4XE 18 4XE H18 H5 H 0 1 N N N -16.251 -17.268 -2.096 1.289 -1.470 0.742 H18 4XE 19 4XE H20 H6 H 0 1 N N N -15.237 -17.775 0.126 3.620 -1.940 1.465 H20 4XE 20 4XE H21 H7 H 0 1 N N N -16.847 -18.541 -0.088 3.505 -1.805 -0.306 H21 4XE 21 4XE H25 H8 H 0 1 N N N -16.921 -21.029 -0.621 4.924 1.527 -0.469 H25 4XE 22 4XE H24 H9 H 0 1 N N N -15.358 -21.900 -0.782 4.250 0.176 -1.411 H24 4XE 23 4XE H29 H10 H 0 1 N N N -13.462 -19.650 -6.569 -2.375 -2.053 -0.769 H29 4XE 24 4XE H28 H11 H 0 1 N N N -13.779 -17.994 -7.186 -3.412 -0.909 -1.656 H28 4XE 25 4XE H31 H12 H 0 1 N N N -14.764 -20.630 -8.370 -4.672 -1.816 0.242 H31 4XE 26 4XE H30 H13 H 0 1 N N N -13.549 -19.508 -9.071 -3.364 -1.367 1.363 H30 4XE 27 4XE H32 H14 H 0 1 N N N -15.239 -17.782 -9.365 -4.984 0.584 -0.337 H32 4XE 28 4XE H33 H15 H 0 1 N N N -15.817 -19.307 -10.117 -5.217 0.296 1.404 H33 4XE 29 4XE H35 H16 H 0 1 N N N -17.578 -18.133 -8.791 -3.821 2.302 1.037 H35 4XE 30 4XE H34 H17 H 0 1 N N N -17.215 -19.784 -8.183 -2.872 1.017 1.823 H34 4XE 31 4XE H37 H18 H 0 1 N N N -16.190 -17.141 -7.044 -2.870 1.724 -1.147 H37 4XE 32 4XE H36 H19 H 0 1 N N N -17.402 -18.239 -6.302 -1.541 1.986 0.011 H36 4XE 33 4XE H23 H20 H 0 1 N N N -15.288 -20.088 0.813 4.346 0.335 1.519 H23 4XE 34 4XE H22 H21 H 0 1 N N N -14.231 -19.854 -0.410 5.349 -0.569 0.575 H22 4XE 35 4XE H26 H22 H 0 1 N N N -16.403 -21.365 -2.982 2.595 2.003 -1.194 H26 4XE 36 4XE H27 H23 H 0 1 N N N -14.791 -20.601 -2.767 2.715 1.907 0.580 H27 4XE 37 # 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 4XE C13 C12 SING N N 1 4XE C13 C14 SING N N 2 4XE C12 C11 SING N N 3 4XE C14 C15 SING N N 4 4XE C11 N10 SING N N 5 4XE C15 N10 SING N N 6 4XE N10 C2 SING N N 7 4XE C2 O1 DOUB N N 8 4XE C2 C3 SING N N 9 4XE C3 N4 SING N N 10 4XE N4 C9 SING N N 11 4XE N4 C5 SING N N 12 4XE C9 C8 SING N N 13 4XE C5 C6 SING N N 14 4XE C8 N7 SING N N 15 4XE C6 N7 SING N N 16 4XE C3 H16 SING N N 17 4XE C3 H17 SING N N 18 4XE C5 H19 SING N N 19 4XE C5 H18 SING N N 20 4XE C6 H20 SING N N 21 4XE C6 H21 SING N N 22 4XE C8 H25 SING N N 23 4XE C8 H24 SING N N 24 4XE C11 H29 SING N N 25 4XE C11 H28 SING N N 26 4XE C12 H31 SING N N 27 4XE C12 H30 SING N N 28 4XE C13 H32 SING N N 29 4XE C13 H33 SING N N 30 4XE C14 H35 SING N N 31 4XE C14 H34 SING N N 32 4XE C15 H37 SING N N 33 4XE C15 H36 SING N N 34 4XE N7 H23 SING N N 35 4XE N7 H22 SING N N 36 4XE C9 H26 SING N N 37 4XE C9 H27 SING N N 38 # 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 4XE SMILES ACDLabs 12.01 "C(=O)(CN1CC[NH2+]CC1)N2CCCCC2" 4XE InChI InChI 1.03 "InChI=1S/C11H21N3O/c15-11(14-6-2-1-3-7-14)10-13-8-4-12-5-9-13/h12H,1-10H2/p+1" 4XE InChIKey InChI 1.03 PCHXUJGLAFXWIW-UHFFFAOYSA-O 4XE SMILES_CANONICAL CACTVS 3.385 "O=C(CN1CC[NH2+]CC1)N2CCCCC2" 4XE SMILES CACTVS 3.385 "O=C(CN1CC[NH2+]CC1)N2CCCCC2" 4XE SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "C1CCN(CC1)C(=O)CN2CC[NH2+]CC2" 4XE SMILES "OpenEye OEToolkits" 1.9.2 "C1CCN(CC1)C(=O)CN2CC[NH2+]CC2" # 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 4XE "SYSTEMATIC NAME" ACDLabs 12.01 "4-[2-oxo-2-(piperidin-1-yl)ethyl]piperazin-1-ium" 4XE "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 2-piperazin-4-ium-1-yl-1-piperidin-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 4XE "Create component" 2015-06-17 EBI 4XE "Initial release" 2015-08-12 RCSB #