data_7LF # _chem_comp.id 7LF _chem_comp.name "1-(4-fluorophenyl)-2-[2-(4-methylphenyl)-2-oxoethyl]pyrrolo[1,2-a]pyrazin-2-ium" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H18 F N2 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 2016-11-10 _chem_comp.pdbx_modified_date 2017-02-24 _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 345.390 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7LF _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 5TVJ _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 7LF N N1 N 1 1 Y N N 20.694 -9.875 38.426 0.920 1.186 -0.591 N 7LF 1 7LF C C1 C 0 1 N N N 20.182 -11.196 36.383 -1.392 1.275 0.141 C 7LF 2 7LF O O1 O 0 1 N N N 19.097 -10.662 36.369 -0.981 1.997 1.024 O 7LF 3 7LF F F1 F 0 1 N N N 20.157 -15.254 41.870 0.620 -5.127 0.273 F 7LF 4 7LF C6 C2 C 0 1 Y N N 20.064 -14.023 41.313 0.915 -3.814 0.153 C6 7LF 5 7LF C5 C3 C 0 1 Y N N 20.826 -12.962 41.812 0.141 -2.869 0.808 C5 7LF 6 7LF C4 C4 C 0 1 Y N N 20.734 -11.692 41.234 0.437 -1.528 0.688 C4 7LF 7 7LF C7 C5 C 0 1 Y N N 19.210 -13.809 40.228 1.995 -3.416 -0.620 C7 7LF 8 7LF C8 C6 C 0 1 Y N N 19.116 -12.542 39.652 2.303 -2.077 -0.742 C8 7LF 9 7LF C3 C7 C 0 1 Y N N 19.882 -11.482 40.151 1.519 -1.122 -0.094 C3 7LF 10 7LF C2 C8 C 0 1 Y N N 19.723 -10.159 39.491 1.845 0.317 -0.222 C2 7LF 11 7LF C9 C9 C 0 1 Y N N 19.537 -8.977 40.355 3.195 0.801 0.058 C9 7LF 12 7LF N1 N2 N 0 1 Y N N 20.013 -7.753 40.101 3.453 2.152 -0.076 N1 7LF 13 7LF C12 C10 C 0 1 Y N N 19.546 -6.923 41.044 4.755 2.371 0.230 C12 7LF 14 7LF C11 C11 C 0 1 Y N N 18.713 -7.563 41.933 5.336 1.188 0.556 C11 7LF 15 7LF C10 C12 C 0 1 Y N N 18.680 -8.864 41.495 4.365 0.188 0.452 C10 7LF 16 7LF C13 C13 C 0 1 Y N N 20.831 -7.567 39.070 2.427 2.982 -0.465 C13 7LF 17 7LF C14 C14 C 0 1 Y N N 21.152 -8.634 38.234 1.201 2.486 -0.711 C14 7LF 18 7LF C1 C15 C 0 1 N N N 21.139 -10.896 37.479 -0.437 0.714 -0.881 C1 7LF 19 7LF C15 C16 C 0 1 Y N N 20.609 -12.159 35.323 -2.825 0.945 0.068 C15 7LF 20 7LF C21 C17 C 0 1 Y N N 19.736 -12.430 34.278 -3.302 0.108 -0.945 C21 7LF 21 7LF C20 C18 C 0 1 Y N N 20.099 -13.316 33.274 -4.645 -0.201 -1.004 C20 7LF 22 7LF C18 C19 C 0 1 Y N N 21.337 -13.934 33.304 -5.519 0.316 -0.064 C18 7LF 23 7LF C19 C20 C 0 1 N N N 21.699 -14.886 32.197 -6.985 -0.026 -0.136 C19 7LF 24 7LF C17 C21 C 0 1 Y N N 22.222 -13.671 34.347 -5.054 1.146 0.942 C17 7LF 25 7LF C16 C22 C 0 1 Y N N 21.859 -12.785 35.358 -3.714 1.463 1.014 C16 7LF 26 7LF H1 H1 H 0 1 N N N 21.489 -13.124 42.649 -0.697 -3.184 1.413 H1 7LF 27 7LF H2 H2 H 0 1 N N N 21.322 -10.875 41.626 -0.167 -0.792 1.198 H2 7LF 28 7LF H3 H3 H 0 1 N N N 18.622 -14.625 39.835 2.595 -4.156 -1.128 H3 7LF 29 7LF H4 H4 H 0 1 N N N 18.450 -12.378 38.818 3.141 -1.768 -1.348 H4 7LF 30 7LF H5 H5 H 0 1 N N N 19.795 -5.873 41.100 5.251 3.330 0.216 H5 7LF 31 7LF H6 H6 H 0 1 N N N 18.201 -7.138 42.783 6.367 1.045 0.845 H6 7LF 32 7LF H7 H7 H 0 1 N N N 18.105 -9.665 41.936 4.505 -0.865 0.644 H7 7LF 33 7LF H8 H8 H 0 1 N N N 21.247 -6.588 38.880 2.608 4.042 -0.575 H8 7LF 34 7LF H9 H9 H 0 1 N N N 21.802 -8.450 37.391 0.417 3.163 -1.015 H9 7LF 35 7LF H10 H10 H 0 1 N N N 21.319 -11.826 38.039 -0.733 1.046 -1.875 H10 7LF 36 7LF H11 H11 H 0 1 N N N 22.081 -10.553 37.025 -0.459 -0.375 -0.840 H11 7LF 37 7LF H12 H12 H 0 1 N N N 18.770 -11.949 34.247 -2.621 -0.296 -1.680 H12 7LF 38 7LF H13 H13 H 0 1 N N N 19.413 -13.524 32.466 -5.015 -0.847 -1.786 H13 7LF 39 7LF H14 H14 H 0 1 N N N 22.193 -14.333 31.384 -7.177 -0.927 0.447 H14 7LF 40 7LF H15 H15 H 0 1 N N N 22.382 -15.656 32.585 -7.571 0.800 0.268 H15 7LF 41 7LF H16 H16 H 0 1 N N N 20.787 -15.365 31.813 -7.267 -0.199 -1.174 H16 7LF 42 7LF H17 H17 H 0 1 N N N 23.188 -14.153 34.371 -5.743 1.545 1.671 H17 7LF 43 7LF H18 H18 H 0 1 N N N 22.543 -12.581 36.169 -3.352 2.107 1.802 H18 7LF 44 # 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 7LF C19 C18 SING N N 1 7LF C20 C18 DOUB Y N 2 7LF C20 C21 SING Y N 3 7LF C18 C17 SING Y N 4 7LF C21 C15 DOUB Y N 5 7LF C17 C16 DOUB Y N 6 7LF C15 C16 SING Y N 7 7LF C15 C SING N N 8 7LF O C DOUB N N 9 7LF C C1 SING N N 10 7LF C1 N SING N N 11 7LF C14 N SING Y N 12 7LF C14 C13 DOUB Y N 13 7LF N C2 DOUB Y N 14 7LF C13 N1 SING Y N 15 7LF C2 C3 SING N N 16 7LF C2 C9 SING Y N 17 7LF C8 C3 DOUB Y N 18 7LF C8 C7 SING Y N 19 7LF N1 C9 SING Y N 20 7LF N1 C12 SING Y N 21 7LF C3 C4 SING Y N 22 7LF C7 C6 DOUB Y N 23 7LF C9 C10 DOUB Y N 24 7LF C12 C11 DOUB Y N 25 7LF C4 C5 DOUB Y N 26 7LF C6 C5 SING Y N 27 7LF C6 F SING N N 28 7LF C10 C11 SING Y N 29 7LF C5 H1 SING N N 30 7LF C4 H2 SING N N 31 7LF C7 H3 SING N N 32 7LF C8 H4 SING N N 33 7LF C12 H5 SING N N 34 7LF C11 H6 SING N N 35 7LF C10 H7 SING N N 36 7LF C13 H8 SING N N 37 7LF C14 H9 SING N N 38 7LF C1 H10 SING N N 39 7LF C1 H11 SING N N 40 7LF C21 H12 SING N N 41 7LF C20 H13 SING N N 42 7LF C19 H14 SING N N 43 7LF C19 H15 SING N N 44 7LF C19 H16 SING N N 45 7LF C17 H17 SING N N 46 7LF C16 H18 SING N N 47 # 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 7LF SMILES ACDLabs 12.01 "[n+]3(c(c1ccc(F)cc1)c2cccn2cc3)CC(=O)c4ccc(cc4)C" 7LF InChI InChI 1.03 "InChI=1S/C22H18FN2O/c1-16-4-6-17(7-5-16)21(26)15-25-14-13-24-12-2-3-20(24)22(25)18-8-10-19(23)11-9-18/h2-14H,15H2,1H3/q+1" 7LF InChIKey InChI 1.03 ZBYPLLMQZPJMEM-UHFFFAOYSA-N 7LF SMILES_CANONICAL CACTVS 3.385 "Cc1ccc(cc1)C(=O)C[n+]2ccn3cccc3c2c4ccc(F)cc4" 7LF SMILES CACTVS 3.385 "Cc1ccc(cc1)C(=O)C[n+]2ccn3cccc3c2c4ccc(F)cc4" 7LF SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1ccc(cc1)C(=O)C[n+]2ccn3cccc3c2c4ccc(cc4)F" 7LF SMILES "OpenEye OEToolkits" 2.0.6 "Cc1ccc(cc1)C(=O)C[n+]2ccn3cccc3c2c4ccc(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 7LF "SYSTEMATIC NAME" ACDLabs 12.01 "1-(4-fluorophenyl)-2-[2-(4-methylphenyl)-2-oxoethyl]pyrrolo[1,2-a]pyrazin-2-ium" 7LF "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-[1-(4-fluorophenyl)pyrrolo[1,2-a]pyrazin-2-ium-2-yl]-1-(4-methylphenyl)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 7LF "Create component" 2016-11-10 RCSB 7LF "Initial release" 2017-03-01 RCSB #