data_4YD # _chem_comp.id 4YD _chem_comp.name "(2R)-2-methyl-4-[2-oxo-2-(pyrrolidin-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 2015-06-24 _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 4YD _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 5C7B _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 4YD C1 C1 C 0 1 N N N -15.235 -21.655 -0.567 -4.721 1.500 0.364 C1 4YD 1 4YD C2 C2 C 0 1 N N R -15.816 -20.286 -0.886 -3.615 0.445 0.450 C2 4YD 2 4YD C3 C3 C 0 1 N N N -15.816 -20.019 -2.389 -2.263 1.098 0.155 C3 4YD 3 4YD N4 N1 N 0 1 N N N -16.216 -18.650 -2.740 -1.206 0.079 0.219 N4 4YD 4 4YD C5 C4 C 0 1 N N N -16.355 -18.438 -4.193 0.117 0.678 -0.003 C5 4YD 5 4YD C6 C5 C 0 1 N N N -15.178 -18.858 -5.072 1.186 -0.336 0.310 C6 4YD 6 4YD C10 C6 C 0 1 N N N -14.938 -19.248 -8.681 4.408 1.003 -0.838 C10 4YD 7 4YD C11 C7 C 0 1 N N N -16.255 -18.525 -8.533 4.911 -0.099 0.132 C11 4YD 8 4YD C12 C8 C 0 1 N N N -16.665 -18.799 -7.113 3.627 -0.894 0.448 C12 4YD 9 4YD C13 C9 C 0 1 N N N -15.335 -17.679 -2.089 -1.463 -1.002 -0.743 C13 4YD 10 4YD C14 C10 C 0 1 N N N -15.393 -17.844 -0.581 -2.822 -1.637 -0.441 C14 4YD 11 4YD O7 O1 O 0 1 N N N -14.093 -19.163 -4.590 0.878 -1.448 0.682 O7 4YD 12 4YD N8 N2 N 0 1 N N N -15.377 -18.883 -6.405 2.487 -0.007 0.177 N8 4YD 13 4YD C9 C11 C 0 1 N N N -14.254 -19.081 -7.335 3.001 1.303 -0.264 C9 4YD 14 4YD N15 N3 N 1 1 N N N -15.000 -19.227 -0.201 -3.872 -0.615 -0.534 N15 4YD 15 4YD H16 H1 H 0 1 N N N -15.249 -21.816 0.521 -5.684 1.034 0.574 H16 4YD 16 4YD H18 H2 H 0 1 N N N -15.837 -22.433 -1.060 -4.530 2.286 1.094 H18 4YD 17 4YD H17 H3 H 0 1 N N N -14.198 -21.707 -0.931 -4.736 1.929 -0.638 H17 4YD 18 4YD H19 H4 H 0 1 N N N -16.851 -20.242 -0.516 -3.601 0.015 1.451 H19 4YD 19 4YD H20 H5 H 0 1 N N N -16.516 -20.720 -2.867 -2.283 1.540 -0.842 H20 4YD 20 4YD H21 H6 H 0 1 N N N -14.801 -20.195 -2.774 -2.066 1.875 0.893 H21 4YD 21 4YD H23 H8 H 0 1 N N N -16.524 -17.364 -4.357 0.205 0.989 -1.044 H23 4YD 22 4YD H22 H9 H 0 1 N N N -17.237 -19.003 -4.528 0.236 1.546 0.646 H22 4YD 23 4YD H27 H10 H 0 1 N N N -15.103 -20.313 -8.903 5.045 1.886 -0.790 H27 4YD 24 4YD H26 H11 H 0 1 N N N -14.335 -18.795 -9.482 4.342 0.625 -1.858 H26 4YD 25 4YD H28 H12 H 0 1 N N N -16.129 -17.445 -8.702 5.649 -0.735 -0.357 H28 4YD 26 4YD H29 H13 H 0 1 N N N -17.000 -18.922 -9.238 5.324 0.344 1.039 H29 4YD 27 4YD H30 H14 H 0 1 N N N -17.282 -17.980 -6.715 3.571 -1.776 -0.190 H30 4YD 28 4YD H31 H15 H 0 1 N N N -17.220 -19.746 -7.038 3.624 -1.192 1.497 H31 4YD 29 4YD H33 H16 H 0 1 N N N -14.302 -17.839 -2.432 -1.469 -0.594 -1.754 H33 4YD 30 4YD H32 H17 H 0 1 N N N -15.657 -16.661 -2.355 -0.682 -1.757 -0.659 H32 4YD 31 4YD H34 H18 H 0 1 N N N -14.703 -17.128 -0.110 -3.021 -2.430 -1.162 H34 4YD 32 4YD H35 H19 H 0 1 N N N -16.418 -17.649 -0.233 -2.811 -2.056 0.565 H35 4YD 33 4YD H25 H20 H 0 1 N N N -13.678 -19.981 -7.071 3.073 1.987 0.581 H25 4YD 34 4YD H24 H21 H 0 1 N N N -13.587 -18.207 -7.338 2.357 1.721 -1.038 H24 4YD 35 4YD H37 H22 H 0 1 N N N -15.113 -19.329 0.787 -4.770 -1.037 -0.347 H37 4YD 36 4YD H36 H23 H 0 1 N N N -14.039 -19.361 -0.442 -3.875 -0.219 -1.462 H36 4YD 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 4YD C10 C11 SING N N 1 4YD C10 C9 SING N N 2 4YD C11 C12 SING N N 3 4YD C9 N8 SING N N 4 4YD C12 N8 SING N N 5 4YD N8 C6 SING N N 6 4YD C6 O7 DOUB N N 7 4YD C6 C5 SING N N 8 4YD C5 N4 SING N N 9 4YD N4 C3 SING N N 10 4YD N4 C13 SING N N 11 4YD C3 C2 SING N N 12 4YD C13 C14 SING N N 13 4YD C2 C1 SING N N 14 4YD C2 N15 SING N N 15 4YD C14 N15 SING N N 16 4YD C1 H16 SING N N 17 4YD C1 H18 SING N N 18 4YD C1 H17 SING N N 19 4YD C2 H19 SING N N 20 4YD C3 H20 SING N N 21 4YD C3 H21 SING N N 22 4YD C5 H23 SING N N 23 4YD C5 H22 SING N N 24 4YD C10 H27 SING N N 25 4YD C10 H26 SING N N 26 4YD C11 H28 SING N N 27 4YD C11 H29 SING N N 28 4YD C12 H30 SING N N 29 4YD C12 H31 SING N N 30 4YD C13 H33 SING N N 31 4YD C13 H32 SING N N 32 4YD C14 H34 SING N N 33 4YD C14 H35 SING N N 34 4YD C9 H25 SING N N 35 4YD C9 H24 SING N N 36 4YD N15 H37 SING N N 37 4YD N15 H36 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 4YD SMILES ACDLabs 12.01 "CC1[NH2+]CCN(C1)CC(=O)N2CCCC2" 4YD InChI InChI 1.03 "InChI=1S/C11H21N3O/c1-10-8-13(7-4-12-10)9-11(15)14-5-2-3-6-14/h10,12H,2-9H2,1H3/p+1/t10-/m1/s1" 4YD InChIKey InChI 1.03 FZALEHHAYIXXFT-SNVBAGLBSA-O 4YD SMILES_CANONICAL CACTVS 3.385 "C[C@@H]1CN(CC[NH2+]1)CC(=O)N2CCCC2" 4YD SMILES CACTVS 3.385 "C[CH]1CN(CC[NH2+]1)CC(=O)N2CCCC2" 4YD SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "C[C@@H]1CN(CC[NH2+]1)CC(=O)N2CCCC2" 4YD SMILES "OpenEye OEToolkits" 1.9.2 "CC1CN(CC[NH2+]1)CC(=O)N2CCCC2" # 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 4YD "SYSTEMATIC NAME" ACDLabs 12.01 "(2R)-2-methyl-4-[2-oxo-2-(pyrrolidin-1-yl)ethyl]piperazin-1-ium" 4YD "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "2-[(3R)-3-methylpiperazin-4-ium-1-yl]-1-pyrrolidin-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 4YD "Create component" 2015-06-24 RCSB 4YD "Initial release" 2015-08-12 RCSB #