data_HJQ # _chem_comp.id HJQ _chem_comp.name "(2~{R})-2-[2-[(3~{R})-3-(4-fluorophenyl)pyrrolidin-1-yl]ethyl]-1,4-dimethyl-piperazine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H28 F N3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-12-10 _chem_comp.pdbx_modified_date 2019-10-11 _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 305.433 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HJQ _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 6Q6F _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 HJQ C01 C1 C 0 1 N N N 59.478 19.157 -12.413 -0.485 -1.812 -0.422 C01 HJQ 1 HJQ C03 C2 C 0 1 N N N 60.337 17.958 -12.772 -2.010 -2.015 -0.349 C03 HJQ 2 HJQ C05 C3 C 0 1 N N R 59.401 16.716 -12.740 -2.497 -1.027 0.736 C05 HJQ 3 HJQ C07 C4 C 0 1 N N N 57.992 17.258 -12.405 -1.361 0.025 0.781 C07 HJQ 4 HJQ C08 C5 C 0 1 N N N 57.424 19.226 -13.806 0.988 0.043 0.120 C08 HJQ 5 HJQ C09 C6 C 0 1 N N N 56.178 20.138 -13.516 2.271 -0.790 0.103 C09 HJQ 6 HJQ C10 C7 C 0 1 N N R 54.797 19.304 -13.575 3.435 0.076 -0.382 C10 HJQ 7 HJQ C11 C8 C 0 1 N N N 54.951 17.871 -14.145 4.692 -0.788 -0.517 C11 HJQ 8 HJQ C12 C9 C 0 1 N N N 53.887 15.829 -14.578 7.026 -0.752 -1.159 C12 HJQ 9 HJQ C13 C10 C 0 1 N N N 52.562 17.891 -14.915 6.066 1.129 0.026 C13 HJQ 10 HJQ C14 C11 C 0 1 N N N 52.349 19.285 -14.300 4.809 1.993 0.161 C14 HJQ 11 HJQ C15 C12 C 0 1 N N N 53.947 20.740 -15.446 3.917 0.604 1.932 C15 HJQ 12 HJQ C16 C13 C 0 1 Y N N 59.456 15.782 -13.961 -3.799 -0.388 0.329 C16 HJQ 13 HJQ C17 C14 C 0 1 Y N N 60.671 15.224 -14.346 -4.916 -0.524 1.132 C17 HJQ 14 HJQ C18 C15 C 0 1 Y N N 60.779 14.377 -15.431 -6.111 0.062 0.760 C18 HJQ 15 HJQ C19 C16 C 0 1 Y N N 59.639 14.056 -16.164 -6.190 0.785 -0.418 C19 HJQ 16 HJQ C20 C17 C 0 1 Y N N 58.381 14.595 -15.809 -5.071 0.921 -1.222 C20 HJQ 17 HJQ C21 C18 C 0 1 Y N N 58.293 15.455 -14.710 -3.875 0.338 -0.845 C21 HJQ 18 HJQ F22 F1 F 0 1 N N N 59.758 13.237 -17.213 -7.359 1.354 -0.785 F22 HJQ 19 HJQ N02 N1 N 0 1 N N N 58.053 18.751 -12.529 -0.130 -0.789 0.585 N02 HJQ 20 HJQ N04 N2 N 0 1 N N N 53.634 17.170 -14.125 5.817 0.054 -0.945 N04 HJQ 21 HJQ N06 N3 N 0 1 N N N 53.621 20.095 -14.220 3.684 1.151 0.589 N06 HJQ 22 HJQ H1 H1 H 0 1 N N N 59.693 19.475 -11.382 0.025 -2.748 -0.195 H1 HJQ 23 HJQ H2 H2 H 0 1 N N N 59.687 19.987 -13.104 -0.204 -1.467 -1.417 H2 HJQ 24 HJQ H3 H3 H 0 1 N N N 61.149 17.840 -12.040 -2.469 -1.780 -1.309 H3 HJQ 25 HJQ H4 H4 H 0 1 N N N 60.765 18.085 -13.777 -2.241 -3.040 -0.059 H4 HJQ 26 HJQ H5 H5 H 0 1 N N N 59.716 16.115 -11.874 -2.596 -1.529 1.698 H5 HJQ 27 HJQ H6 H6 H 0 1 N N N 57.253 16.851 -13.111 -1.473 0.748 -0.026 H6 HJQ 28 HJQ H7 H7 H 0 1 N N N 57.713 16.976 -11.379 -1.342 0.530 1.748 H7 HJQ 29 HJQ H8 H8 H 0 1 N N N 57.102 18.354 -14.394 1.114 0.891 0.792 H8 HJQ 30 HJQ H9 H9 H 0 1 N N N 58.165 19.802 -14.379 0.777 0.405 -0.887 H9 HJQ 31 HJQ H10 H10 H 0 1 N N N 56.285 20.579 -12.514 2.482 -1.153 1.109 H10 HJQ 32 HJQ H11 H11 H 0 1 N N N 56.142 20.940 -14.268 2.144 -1.639 -0.570 H11 HJQ 33 HJQ H12 H12 H 0 1 N N N 54.509 19.168 -12.522 3.187 0.510 -1.350 H12 HJQ 34 HJQ H13 H13 H 0 1 N N N 55.672 17.310 -13.531 4.924 -1.244 0.445 H13 HJQ 35 HJQ H14 H14 H 0 1 N N N 55.318 17.928 -15.181 4.519 -1.568 -1.258 H14 HJQ 36 HJQ H15 H15 H 0 1 N N N 54.674 15.374 -13.958 6.834 -1.497 -1.931 H15 HJQ 37 HJQ H16 H16 H 0 1 N N N 52.965 15.234 -14.495 7.844 -0.104 -1.475 H16 HJQ 38 HJQ H17 H17 H 0 1 N N N 54.215 15.853 -15.628 7.298 -1.253 -0.230 H17 HJQ 39 HJQ H18 H18 H 0 1 N N N 51.623 17.320 -14.871 6.896 1.746 -0.320 H18 HJQ 40 HJQ H19 H19 H 0 1 N N N 52.880 17.994 -15.963 6.315 0.695 0.994 H19 HJQ 41 HJQ H20 H20 H 0 1 N N N 51.622 19.833 -14.918 4.982 2.773 0.901 H20 HJQ 42 HJQ H21 H21 H 0 1 N N N 51.947 19.162 -13.283 4.577 2.449 -0.802 H21 HJQ 43 HJQ H22 H22 H 0 1 N N N 54.879 21.311 -15.324 4.101 1.420 2.630 H22 HJQ 44 HJQ H23 H23 H 0 1 N N N 54.081 19.984 -16.234 3.039 0.042 2.253 H23 HJQ 45 HJQ H24 H24 H 0 1 N N N 53.133 21.423 -15.729 4.783 -0.058 1.910 H24 HJQ 46 HJQ H25 H25 H 0 1 N N N 61.558 15.461 -13.778 -4.855 -1.088 2.051 H25 HJQ 47 HJQ H26 H26 H 0 1 N N N 61.739 13.967 -15.709 -6.984 -0.044 1.388 H26 HJQ 48 HJQ H27 H27 H 0 1 N N N 57.499 14.345 -16.380 -5.131 1.485 -2.141 H27 HJQ 49 HJQ H28 H28 H 0 1 N N N 57.337 15.873 -14.429 -3.002 0.444 -1.472 H28 HJQ 50 # # 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 HJQ F22 C19 SING N N 1 HJQ C19 C20 DOUB Y N 2 HJQ C19 C18 SING Y N 3 HJQ C20 C21 SING Y N 4 HJQ C15 N06 SING N N 5 HJQ C18 C17 DOUB Y N 6 HJQ C13 C14 SING N N 7 HJQ C13 N04 SING N N 8 HJQ C21 C16 DOUB Y N 9 HJQ C12 N04 SING N N 10 HJQ C17 C16 SING Y N 11 HJQ C14 N06 SING N N 12 HJQ N06 C10 SING N N 13 HJQ C11 N04 SING N N 14 HJQ C11 C10 SING N N 15 HJQ C16 C05 SING N N 16 HJQ C08 C09 SING N N 17 HJQ C08 N02 SING N N 18 HJQ C10 C09 SING N N 19 HJQ C03 C05 SING N N 20 HJQ C03 C01 SING N N 21 HJQ C05 C07 SING N N 22 HJQ N02 C01 SING N N 23 HJQ N02 C07 SING N N 24 HJQ C01 H1 SING N N 25 HJQ C01 H2 SING N N 26 HJQ C03 H3 SING N N 27 HJQ C03 H4 SING N N 28 HJQ C05 H5 SING N N 29 HJQ C07 H6 SING N N 30 HJQ C07 H7 SING N N 31 HJQ C08 H8 SING N N 32 HJQ C08 H9 SING N N 33 HJQ C09 H10 SING N N 34 HJQ C09 H11 SING N N 35 HJQ C10 H12 SING N N 36 HJQ C11 H13 SING N N 37 HJQ C11 H14 SING N N 38 HJQ C12 H15 SING N N 39 HJQ C12 H16 SING N N 40 HJQ C12 H17 SING N N 41 HJQ C13 H18 SING N N 42 HJQ C13 H19 SING N N 43 HJQ C14 H20 SING N N 44 HJQ C14 H21 SING N N 45 HJQ C15 H22 SING N N 46 HJQ C15 H23 SING N N 47 HJQ C15 H24 SING N N 48 HJQ C17 H25 SING N N 49 HJQ C18 H26 SING N N 50 HJQ C20 H27 SING N N 51 HJQ C21 H28 SING N N 52 # # 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 HJQ InChI InChI 1.03 "InChI=1S/C18H28FN3/c1-20-11-12-21(2)18(14-20)8-10-22-9-7-16(13-22)15-3-5-17(19)6-4-15/h3-6,16,18H,7-14H2,1-2H3/t16-,18+/m0/s1" HJQ InChIKey InChI 1.03 CWUVXNOWKCDEGI-FUHWJXTLSA-N HJQ SMILES_CANONICAL CACTVS 3.385 "CN1CCN(C)[C@H](CCN2CC[C@@H](C2)c3ccc(F)cc3)C1" HJQ SMILES CACTVS 3.385 "CN1CCN(C)[CH](CCN2CC[CH](C2)c3ccc(F)cc3)C1" HJQ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CN1CCN([C@@H](C1)CCN2CC[C@@H](C2)c3ccc(cc3)F)C" HJQ SMILES "OpenEye OEToolkits" 2.0.6 "CN1CCN(C(C1)CCN2CCC(C2)c3ccc(cc3)F)C" # _pdbx_chem_comp_identifier.comp_id HJQ _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "(2~{R})-2-[2-[(3~{R})-3-(4-fluorophenyl)pyrrolidin-1-yl]ethyl]-1,4-dimethyl-piperazine" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site HJQ "Create component" 2018-12-10 EBI HJQ "Initial release" 2019-10-16 RCSB ##