data_7F5 # _chem_comp.id 7F5 _chem_comp.name "3-(3-fluorophenyl)-N-{2-[2-(5-methyl-1H-imidazol-1-yl)pyrimidin-4-yl]ethyl}propan-1-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H22 F N5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-10-21 _chem_comp.pdbx_modified_date 2014-12-19 _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 339.410 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7F5 _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 4D32 _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 7F5 N01 N01 N 0 1 Y N N 10.356 2.274 59.369 5.573 -2.996 0.030 N01 7F5 1 7F5 C02 C02 C 0 1 Y N N 11.501 2.181 58.697 4.676 -2.073 0.239 C02 7F5 2 7F5 N03 N03 N 0 1 Y N N 12.423 1.805 59.592 5.235 -0.860 -0.018 N03 7F5 3 7F5 C04 C04 C 0 1 Y N N 11.847 1.695 60.825 6.533 -1.089 -0.399 C04 7F5 4 7F5 C05 C05 C 0 1 Y N N 10.487 1.994 60.673 6.721 -2.421 -0.362 C05 7F5 5 7F5 C06 C06 C 0 1 N N N 12.501 1.307 62.135 7.553 -0.049 -0.786 C06 7F5 6 7F5 "C1'" "C1'" C 0 1 Y N N 19.684 8.457 54.685 -5.575 -0.754 -0.297 "C1'" 7F5 7 7F5 N11 N11 N 0 1 Y N N 14.456 0.601 60.001 5.292 1.476 -0.203 N11 7F5 8 7F5 C12 C12 C 0 1 Y N N 13.830 1.584 59.344 4.607 0.381 0.085 C12 7F5 9 7F5 N13 N13 N 0 1 Y N N 14.481 2.374 58.474 3.342 0.435 0.468 N13 7F5 10 7F5 C14 C14 C 0 1 Y N N 15.816 2.212 58.248 2.716 1.595 0.576 C14 7F5 11 7F5 C15 C15 C 0 1 Y N N 16.522 1.176 58.930 3.403 2.763 0.282 C15 7F5 12 7F5 C16 C16 C 0 1 Y N N 15.775 0.363 59.832 4.727 2.670 -0.116 C16 7F5 13 7F5 C17 C17 C 0 1 N N N 16.548 3.128 57.266 1.275 1.648 1.012 C17 7F5 14 7F5 C18 C18 C 0 1 N N N 16.004 4.558 57.348 0.432 0.760 0.095 C18 7F5 15 7F5 N19 N19 N 0 1 N N N 16.525 5.299 56.212 -0.973 0.810 0.520 N19 7F5 16 7F5 "C2'" "C2'" C 0 1 Y N N 18.815 9.398 54.158 -6.418 0.212 -0.813 "C2'" 7F5 17 7F5 C20 C20 C 0 1 N N N 17.960 5.342 56.280 -1.814 -0.032 -0.340 C20 7F5 18 7F5 C21 C21 C 0 1 N N N 18.495 6.262 55.183 -3.267 0.046 0.133 C21 7F5 19 7F5 C22 C22 C 0 1 N N N 19.183 7.493 55.763 -4.144 -0.832 -0.763 C22 7F5 20 7F5 "C3'" "C3'" C 0 1 Y N N 19.273 10.281 53.182 -7.733 0.282 -0.384 "C3'" 7F5 21 7F5 "C4'" "C4'" C 0 1 Y N N 20.590 10.233 52.738 -8.201 -0.615 0.560 "C4'" 7F5 22 7F5 "C5'" "C5'" C 0 1 Y N N 21.464 9.291 53.270 -7.356 -1.581 1.074 "C5'" 7F5 23 7F5 "C6'" "C6'" C 0 1 Y N N 21.008 8.405 54.245 -6.042 -1.647 0.650 "C6'" 7F5 24 7F5 "F7'" "F7'" F 0 1 N N N 18.421 11.182 52.673 -8.557 1.227 -0.887 "F7'" 7F5 25 7F5 H02 H02 H 0 1 N N N 11.655 2.370 57.645 3.659 -2.243 0.562 H02 7F5 26 7F5 H05 H05 H 0 1 N N N 9.720 1.998 61.433 7.637 -2.939 -0.605 H05 7F5 27 7F5 H06 H06 H 0 1 N N N 12.865 2.211 62.646 8.099 0.272 0.101 H06 7F5 28 7F5 H06A H06A H 0 0 N N N 11.766 0.795 62.774 8.250 -0.475 -1.507 H06A 7F5 29 7F5 H06B H06B H 0 0 N N N 13.347 0.633 61.937 7.047 0.808 -1.231 H06B 7F5 30 7F5 H16 H16 H 0 1 N N N 16.259 -0.435 60.375 5.292 3.560 -0.352 H16 7F5 31 7F5 H15 H15 H 0 1 N N N 17.578 1.015 58.770 2.917 3.725 0.361 H15 7F5 32 7F5 H17 H17 H 0 1 N N N 17.620 3.135 57.511 1.193 1.291 2.039 H17 7F5 33 7F5 H17A H17A H 0 0 N N N 16.408 2.747 56.244 0.915 2.675 0.955 H17A 7F5 34 7F5 H18 H18 H 0 1 N N N 14.905 4.542 57.312 0.514 1.117 -0.932 H18 7F5 35 7F5 H18A H18A H 0 0 N N N 16.333 5.030 58.285 0.792 -0.268 0.152 H18A 7F5 36 7F5 HN19 HN19 H 0 0 N N N 16.246 4.848 55.364 -1.068 0.545 1.489 HN19 7F5 37 7F5 H20 H20 H 0 1 N N N 18.269 5.726 57.263 -1.748 0.319 -1.370 H20 7F5 38 7F5 H20A H20A H 0 0 N N N 18.364 4.329 56.138 -1.470 -1.065 -0.286 H20A 7F5 39 7F5 H21 H21 H 0 1 N N N 19.220 5.704 54.572 -3.334 -0.305 1.163 H21 7F5 40 7F5 H21A H21A H 0 0 N N N 17.656 6.588 54.551 -3.612 1.079 0.079 H21A 7F5 41 7F5 H22 H22 H 0 1 N N N 20.042 7.164 56.366 -3.799 -1.865 -0.709 H22 7F5 42 7F5 H22A H22A H 0 0 N N N 18.466 8.026 56.405 -4.077 -0.480 -1.793 H22A 7F5 43 7F5 "H6'" "H6'" H 0 1 N N N 21.684 7.673 54.663 -5.383 -2.402 1.052 "H6'" 7F5 44 7F5 "H5'" "H5'" H 0 1 N N N 22.488 9.246 52.930 -7.721 -2.281 1.811 "H5'" 7F5 45 7F5 "H4'" "H4'" H 0 1 N N N 20.933 10.925 51.983 -9.226 -0.561 0.895 "H4'" 7F5 46 7F5 "H2'" "H2'" H 0 1 N N N 17.792 9.447 54.500 -6.051 0.911 -1.549 "H2'" 7F5 47 # 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 7F5 N01 C02 DOUB Y N 1 7F5 N01 C05 SING Y N 2 7F5 C02 N03 SING Y N 3 7F5 C02 H02 SING N N 4 7F5 N03 C04 SING Y N 5 7F5 N03 C12 SING N N 6 7F5 C04 C05 DOUB Y N 7 7F5 C04 C06 SING N N 8 7F5 C05 H05 SING N N 9 7F5 C06 H06 SING N N 10 7F5 C06 H06A SING N N 11 7F5 C06 H06B SING N N 12 7F5 "C1'" "C2'" DOUB Y N 13 7F5 "C1'" C22 SING N N 14 7F5 "C1'" "C6'" SING Y N 15 7F5 N11 C12 DOUB Y N 16 7F5 N11 C16 SING Y N 17 7F5 C12 N13 SING Y N 18 7F5 N13 C14 DOUB Y N 19 7F5 C14 C15 SING Y N 20 7F5 C14 C17 SING N N 21 7F5 C15 C16 DOUB Y N 22 7F5 C15 H15 SING N N 23 7F5 C16 H16 SING N N 24 7F5 C17 C18 SING N N 25 7F5 C17 H17 SING N N 26 7F5 C17 H17A SING N N 27 7F5 C18 N19 SING N N 28 7F5 C18 H18 SING N N 29 7F5 C18 H18A SING N N 30 7F5 N19 C20 SING N N 31 7F5 N19 HN19 SING N N 32 7F5 "C2'" "C3'" SING Y N 33 7F5 "C2'" "H2'" SING N N 34 7F5 C20 C21 SING N N 35 7F5 C20 H20 SING N N 36 7F5 C20 H20A SING N N 37 7F5 C21 C22 SING N N 38 7F5 C21 H21 SING N N 39 7F5 C21 H21A SING N N 40 7F5 C22 H22 SING N N 41 7F5 C22 H22A SING N N 42 7F5 "C3'" "C4'" DOUB Y N 43 7F5 "C3'" "F7'" SING N N 44 7F5 "C4'" "C5'" SING Y N 45 7F5 "C4'" "H4'" SING N N 46 7F5 "C5'" "C6'" DOUB Y N 47 7F5 "C5'" "H5'" SING N N 48 7F5 "C6'" "H6'" SING N N 49 # 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 7F5 SMILES ACDLabs 12.01 "Fc1cccc(c1)CCCNCCc2nc(ncc2)n3c(cnc3)C" 7F5 InChI InChI 1.03 "InChI=1S/C19H22FN5/c1-15-13-22-14-25(15)19-23-11-8-18(24-19)7-10-21-9-3-5-16-4-2-6-17(20)12-16/h2,4,6,8,11-14,21H,3,5,7,9-10H2,1H3" 7F5 InChIKey InChI 1.03 XNNXUOKGLOGLRV-UHFFFAOYSA-N 7F5 SMILES_CANONICAL CACTVS 3.385 "Cc1cncn1c2nccc(CCNCCCc3cccc(F)c3)n2" 7F5 SMILES CACTVS 3.385 "Cc1cncn1c2nccc(CCNCCCc3cccc(F)c3)n2" 7F5 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1cncn1c2nccc(n2)CCNCCCc3cccc(c3)F" 7F5 SMILES "OpenEye OEToolkits" 1.7.6 "Cc1cncn1c2nccc(n2)CCNCCCc3cccc(c3)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 7F5 "SYSTEMATIC NAME" ACDLabs 12.01 "3-(3-fluorophenyl)-N-{2-[2-(5-methyl-1H-imidazol-1-yl)pyrimidin-4-yl]ethyl}propan-1-amine" 7F5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "3-(3-fluorophenyl)-N-[2-[2-(5-methylimidazol-1-yl)pyrimidin-4-yl]ethyl]propan-1-amine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 7F5 "Create component" 2014-10-21 EBI 7F5 "Initial release" 2014-12-24 RCSB #