data_NRY # _chem_comp.id NRY _chem_comp.name "1-(4-fluorophenyl)-2-[2-(4-fluorophenyl)-2-oxoethyl]pyrrolo[1,2-a]pyrazin-2-ium" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H15 F2 N2 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 2019-05-28 _chem_comp.pdbx_modified_date 2019-08-30 _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 349.353 _chem_comp.one_letter_code ? _chem_comp.three_letter_code NRY _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 6P3U _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 NRY C26 C1 C 0 1 Y N N 18.184 -11.785 35.055 -1.260 2.481 0.724 C26 NRY 1 NRY C25 C2 C 0 1 Y N N 17.134 -11.143 34.414 -2.482 2.985 0.475 C25 NRY 2 NRY C22 C3 C 0 1 Y N N 15.622 -8.085 35.368 -5.395 1.210 -0.567 C22 NRY 3 NRY C23 C4 C 0 1 Y N N 15.690 -9.145 34.494 -4.810 2.388 -0.233 C23 NRY 4 NRY C15 C5 C 0 1 Y N N 20.487 -8.767 39.534 -2.061 -3.415 0.636 C15 NRY 5 NRY C14 C6 C 0 1 Y N N 20.058 -9.494 38.438 -2.363 -2.075 0.763 C14 NRY 6 NRY C13 C7 C 0 1 Y N N 18.777 -9.294 37.923 -1.594 -1.123 0.094 C13 NRY 7 NRY C12 C8 C 0 1 Y N N 18.257 -10.067 36.687 -1.913 0.317 0.227 C12 NRY 8 NRY C16 C9 C 0 1 Y N N 19.646 -7.818 40.090 -0.996 -3.816 -0.156 C16 NRY 9 NRY C06 C10 C 0 1 Y N N 21.981 -14.304 32.812 5.451 0.302 0.055 C06 NRY 10 NRY C05 C11 C 0 1 Y N N 20.689 -13.796 32.942 4.984 1.136 -0.949 C05 NRY 11 NRY C02 C12 C 0 1 N N N 21.105 -11.802 36.166 1.326 1.266 -0.139 C02 NRY 12 NRY C03 C13 C 0 1 Y N N 21.411 -12.680 34.955 2.756 0.931 -0.072 C03 NRY 13 NRY C04 C14 C 0 1 Y N N 20.406 -12.983 34.032 3.645 1.453 -1.018 C04 NRY 14 NRY O01 O1 O 0 1 N N N 21.860 -11.079 36.712 0.914 1.996 -1.015 O01 NRY 15 NRY F07 F1 F 0 1 N N N 22.295 -15.103 31.766 6.766 -0.001 0.120 F07 NRY 16 NRY C08 C15 C 0 1 Y N N 22.977 -14.016 33.732 4.575 -0.219 0.997 C08 NRY 17 NRY C09 C16 C 0 1 Y N N 22.696 -13.202 34.813 3.234 0.090 0.939 C09 NRY 18 NRY C10 C17 C 0 1 N N N 19.777 -11.937 36.809 0.371 0.702 0.882 C10 NRY 19 NRY N11 N1 N 1 1 Y N N 18.730 -11.222 36.156 -0.984 1.180 0.600 N11 NRY 20 NRY F17 F2 F 0 1 N N N 20.065 -7.102 41.156 -0.702 -5.129 -0.274 F17 NRY 21 NRY C18 C18 C 0 1 Y N N 18.386 -7.576 39.579 -0.233 -2.874 -0.827 C18 NRY 22 NRY C19 C19 C 0 1 Y N N 17.957 -8.315 38.493 -0.523 -1.531 -0.702 C19 NRY 23 NRY C20 C20 C 0 1 Y N N 17.203 -9.437 36.025 -3.259 0.810 -0.060 C20 NRY 24 NRY C21 C21 C 0 1 Y N N 16.552 -8.232 36.325 -4.428 0.206 -0.468 C21 NRY 25 NRY N24 N2 N 0 1 Y N N 16.684 -9.972 34.937 -3.510 2.162 0.078 N24 NRY 26 NRY H1 H1 H 0 1 N N N 18.561 -12.724 34.678 -0.472 3.153 1.031 H1 NRY 27 NRY H2 H2 H 0 1 N N N 16.687 -11.562 33.525 -2.657 4.044 0.589 H2 NRY 28 NRY H3 H3 H 0 1 N N N 14.927 -7.261 35.296 -6.425 1.074 -0.863 H3 NRY 29 NRY H4 H4 H 0 1 N N N 15.073 -9.296 33.621 -5.300 3.351 -0.218 H4 NRY 30 NRY H5 H5 H 0 1 N N N 21.468 -8.938 39.952 -2.653 -4.153 1.157 H5 NRY 31 NRY H6 H6 H 0 1 N N N 20.716 -10.218 37.980 -3.193 -1.764 1.380 H6 NRY 32 NRY H7 H7 H 0 1 N N N 19.927 -14.029 32.213 5.671 1.539 -1.679 H7 NRY 33 NRY H8 H8 H 0 1 N N N 19.411 -12.586 34.166 3.282 2.104 -1.800 H8 NRY 34 NRY H9 H9 H 0 1 N N N 23.968 -14.426 33.605 4.946 -0.869 1.776 H9 NRY 35 NRY H10 H10 H 0 1 N N N 23.462 -12.973 35.539 2.553 -0.316 1.673 H10 NRY 36 NRY H11 H11 H 0 1 N N N 19.855 -11.565 37.841 0.390 -0.387 0.834 H11 NRY 37 NRY H12 H12 H 0 1 N N N 19.508 -13.004 36.823 0.672 1.027 1.879 H12 NRY 38 NRY H13 H13 H 0 1 N N N 17.748 -6.824 40.020 0.596 -3.191 -1.443 H13 NRY 39 NRY H14 H14 H 0 1 N N N 16.976 -8.134 38.079 0.075 -0.798 -1.222 H14 NRY 40 NRY H15 H15 H 0 1 N N N 16.755 -7.565 37.150 -4.572 -0.846 -0.667 H15 NRY 41 # # 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 NRY F07 C06 SING N N 1 NRY C06 C05 DOUB Y N 2 NRY C06 C08 SING Y N 3 NRY C05 C04 SING Y N 4 NRY C08 C09 DOUB Y N 5 NRY C04 C03 DOUB Y N 6 NRY C25 N24 SING Y N 7 NRY C25 C26 DOUB Y N 8 NRY C23 N24 SING Y N 9 NRY C23 C22 DOUB Y N 10 NRY C09 C03 SING Y N 11 NRY N24 C20 SING Y N 12 NRY C03 C02 SING N N 13 NRY C26 N11 SING Y N 14 NRY C22 C21 SING Y N 15 NRY C20 C21 DOUB Y N 16 NRY C20 C12 SING Y N 17 NRY N11 C12 DOUB Y N 18 NRY N11 C10 SING N N 19 NRY C02 O01 DOUB N N 20 NRY C02 C10 SING N N 21 NRY C12 C13 SING N N 22 NRY C13 C14 DOUB Y N 23 NRY C13 C19 SING Y N 24 NRY C14 C15 SING Y N 25 NRY C19 C18 DOUB Y N 26 NRY C15 C16 DOUB Y N 27 NRY C18 C16 SING Y N 28 NRY C16 F17 SING N N 29 NRY C26 H1 SING N N 30 NRY C25 H2 SING N N 31 NRY C22 H3 SING N N 32 NRY C23 H4 SING N N 33 NRY C15 H5 SING N N 34 NRY C14 H6 SING N N 35 NRY C05 H7 SING N N 36 NRY C04 H8 SING N N 37 NRY C08 H9 SING N N 38 NRY C09 H10 SING N N 39 NRY C10 H11 SING N N 40 NRY C10 H12 SING N N 41 NRY C18 H13 SING N N 42 NRY C19 H14 SING N N 43 NRY C21 H15 SING N N 44 # # 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 NRY SMILES ACDLabs 12.01 "c2[n+](c(c1ccc(F)cc1)c3cccn3c2)CC(=O)c4ccc(cc4)F" NRY InChI InChI 1.03 "InChI=1S/C21H15F2N2O/c22-17-7-3-15(4-8-17)20(26)14-25-13-12-24-11-1-2-19(24)21(25)16-5-9-18(23)10-6-16/h1-13H,14H2/q+1" NRY InChIKey InChI 1.03 QVAOSDLYVRSWEJ-UHFFFAOYSA-N NRY SMILES_CANONICAL CACTVS 3.385 "Fc1ccc(cc1)C(=O)C[n+]2ccn3cccc3c2c4ccc(F)cc4" NRY SMILES CACTVS 3.385 "Fc1ccc(cc1)C(=O)C[n+]2ccn3cccc3c2c4ccc(F)cc4" NRY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc2c([n+](ccn2c1)CC(=O)c3ccc(cc3)F)c4ccc(cc4)F" NRY SMILES "OpenEye OEToolkits" 2.0.7 "c1cc2c([n+](ccn2c1)CC(=O)c3ccc(cc3)F)c4ccc(cc4)F" # # 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 NRY "SYSTEMATIC NAME" ACDLabs 12.01 "1-(4-fluorophenyl)-2-[2-(4-fluorophenyl)-2-oxoethyl]pyrrolo[1,2-a]pyrazin-2-ium" NRY "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "1-(4-fluorophenyl)-2-[1-(4-fluorophenyl)pyrrolo[1,2-a]pyrazin-2-ium-2-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 NRY "Create component" 2019-05-28 RCSB NRY "Initial release" 2019-09-04 RCSB ##