data_S8F # _chem_comp.id S8F _chem_comp.name "3-(3-fluorophenyl)-N-{[2-(1H-imidazol-1-yl)pyrimidin-4-yl]methyl}propan-1-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H18 F N5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "N-(2-(1H-IMIDAZOL-1-YL)-4-PYRIMIDYLMETHYL)-3-(3-FLUOROPHENYL)PROPAN-1-AMINE" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-10-21 _chem_comp.pdbx_modified_date 2021-03-01 _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 311.357 _chem_comp.one_letter_code ? _chem_comp.three_letter_code S8F _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 4V3V _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 S8F N01 N01 N 0 1 Y N N 10.237 2.203 59.011 5.466 -2.984 0.489 N01 S8F 1 S8F C02 C02 C 0 1 Y N N 11.453 2.354 58.503 4.581 -2.039 0.650 C02 S8F 2 S8F N03 N03 N 0 1 Y N N 12.201 1.569 59.276 4.941 -0.975 -0.118 N03 S8F 3 S8F C04 C04 C 0 1 Y N N 11.597 0.955 60.280 6.102 -1.320 -0.764 C04 S8F 4 S8F C05 C05 C 0 1 Y N N 10.295 1.369 60.088 6.408 -2.570 -0.372 C05 S8F 5 S8F "C1'" "C1'" C 0 1 Y N N 19.661 6.372 54.283 -4.788 0.370 0.339 "C1'" S8F 6 S8F N11 N11 N 0 1 Y N N 14.360 0.596 59.645 4.741 1.179 -1.023 N11 S8F 7 S8F C12 C12 C 0 1 Y N N 13.531 1.492 59.065 4.259 0.237 -0.228 C12 S8F 8 S8F N13 N13 N 0 1 Y N N 14.040 2.401 58.211 3.145 0.416 0.464 N13 S8F 9 S8F C14 C14 C 0 1 Y N N 15.345 2.437 57.928 2.474 1.552 0.383 C14 S8F 10 S8F C15 C15 C 0 1 Y N N 16.234 1.519 58.521 2.950 2.561 -0.440 C15 S8F 11 S8F C16 C16 C 0 1 Y N N 15.697 0.572 59.375 4.119 2.339 -1.151 C16 S8F 12 S8F C17 C17 C 0 1 N N N 15.732 3.545 56.994 1.206 1.748 1.174 C17 S8F 13 S8F N18 N18 N 0 1 N N N 17.068 3.999 57.350 0.071 1.191 0.427 N18 S8F 14 S8F C19 C19 C 0 1 N N N 17.820 3.990 56.077 -1.184 1.364 1.170 C19 S8F 15 S8F "C2'" "C2'" C 0 1 Y N N 21.000 6.009 54.080 -5.141 -0.955 0.506 "C2'" S8F 16 S8F C20 C20 C 0 1 N N N 17.610 5.284 55.295 -2.341 0.772 0.361 C20 S8F 17 S8F C21 C21 C 0 1 N N N 18.646 5.259 54.183 -3.648 0.953 1.135 C21 S8F 18 S8F "C3'" "C3'" C 0 1 Y N N 21.986 6.996 54.147 -6.188 -1.490 -0.225 "C3'" S8F 19 S8F "C4'" "C4'" C 0 1 Y N N 21.608 8.344 54.408 -6.879 -0.696 -1.124 "C4'" S8F 20 S8F "C5'" "C5'" C 0 1 Y N N 20.255 8.709 54.594 -6.524 0.630 -1.290 "C5'" S8F 21 S8F "C6'" "C6'" C 0 1 Y N N 19.264 7.712 54.536 -5.476 1.161 -0.563 "C6'" S8F 22 S8F "F7'" "F7'" F 0 1 N N N 23.292 6.647 53.964 -6.533 -2.786 -0.063 "F7'" S8F 23 S8F H02 H02 H 0 1 N N N 11.761 2.964 57.667 3.710 -2.092 1.285 H02 S8F 24 S8F H04 H04 H 0 1 N N N 12.009 0.308 61.040 6.661 -0.706 -1.454 H04 S8F 25 S8F H05 H05 H 0 1 N N N 9.452 1.077 60.697 7.266 -3.142 -0.695 H05 S8F 26 S8F H15 H15 H 0 1 N N N 17.294 1.553 58.317 2.421 3.499 -0.526 H15 S8F 27 S8F H16 H16 H 0 1 N N N 16.330 -0.179 59.824 4.517 3.104 -1.801 H16 S8F 28 S8F H17 H17 H 0 1 N N N 15.729 3.176 55.958 1.295 1.238 2.134 H17 S8F 29 S8F H17A H17A H 0 0 N N N 15.019 4.377 57.089 1.043 2.813 1.342 H17A S8F 30 S8F HN18 HN18 H 0 0 N N N 17.036 4.922 57.734 0.007 1.602 -0.492 HN18 S8F 31 S8F H19 H19 H 0 1 N N N 18.892 3.874 56.296 -1.112 0.851 2.129 H19 S8F 32 S8F H19A H19A H 0 0 N N N 17.477 3.143 55.465 -1.364 2.426 1.338 H19A S8F 33 S8F "H2'" "H2'" H 0 1 N N N 21.265 4.982 53.875 -4.600 -1.574 1.207 "H2'" S8F 34 S8F H20 H20 H 0 1 N N N 16.594 5.318 54.874 -2.413 1.285 -0.598 H20 S8F 35 S8F H20A H20A H 0 0 N N N 17.766 6.157 55.946 -2.161 -0.289 0.194 H20A S8F 36 S8F H21 H21 H 0 1 N N N 18.124 5.349 53.219 -3.828 2.015 1.303 H21 S8F 37 S8F H21A H21A H 0 0 N N N 19.178 4.297 54.224 -3.576 0.440 2.095 H21A S8F 38 S8F "H4'" "H4'" H 0 1 N N N 22.372 9.105 54.465 -7.696 -1.112 -1.696 "H4'" S8F 39 S8F "H5'" "H5'" H 0 1 N N N 19.986 9.739 54.778 -7.064 1.249 -1.991 "H5'" S8F 40 S8F "H6'" "H6'" H 0 1 N N N 18.223 7.960 54.681 -5.199 2.197 -0.693 "H6'" S8F 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 S8F N01 C02 DOUB Y N 1 S8F N01 C05 SING Y N 2 S8F C02 N03 SING Y N 3 S8F N03 C04 SING Y N 4 S8F N03 C12 SING N N 5 S8F C04 C05 DOUB Y N 6 S8F "C1'" "C2'" DOUB Y N 7 S8F "C1'" C21 SING N N 8 S8F "C1'" "C6'" SING Y N 9 S8F N11 C12 DOUB Y N 10 S8F N11 C16 SING Y N 11 S8F C12 N13 SING Y N 12 S8F N13 C14 DOUB Y N 13 S8F C14 C15 SING Y N 14 S8F C14 C17 SING N N 15 S8F C15 C16 DOUB Y N 16 S8F C17 N18 SING N N 17 S8F N18 C19 SING N N 18 S8F C19 C20 SING N N 19 S8F "C2'" "C3'" SING Y N 20 S8F C20 C21 SING N N 21 S8F "C3'" "C4'" DOUB Y N 22 S8F "C3'" "F7'" SING N N 23 S8F "C4'" "C5'" SING Y N 24 S8F "C5'" "C6'" DOUB Y N 25 S8F C02 H02 SING N N 26 S8F C04 H04 SING N N 27 S8F C05 H05 SING N N 28 S8F C15 H15 SING N N 29 S8F C16 H16 SING N N 30 S8F C17 H17 SING N N 31 S8F C17 H17A SING N N 32 S8F N18 HN18 SING N N 33 S8F C19 H19 SING N N 34 S8F C19 H19A SING N N 35 S8F "C2'" "H2'" SING N N 36 S8F C20 H20 SING N N 37 S8F C20 H20A SING N N 38 S8F C21 H21 SING N N 39 S8F C21 H21A SING N N 40 S8F "C4'" "H4'" SING N N 41 S8F "C5'" "H5'" SING N N 42 S8F "C6'" "H6'" SING N N 43 # # 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 S8F SMILES ACDLabs 12.01 "Fc1cccc(c1)CCCNCc2nc(ncc2)n3ccnc3" S8F InChI InChI 1.03 "InChI=1S/C17H18FN5/c18-15-5-1-3-14(11-15)4-2-7-19-12-16-6-8-21-17(22-16)23-10-9-20-13-23/h1,3,5-6,8-11,13,19H,2,4,7,12H2" S8F InChIKey InChI 1.03 MFPWDFATUAKLEA-UHFFFAOYSA-N S8F SMILES_CANONICAL CACTVS 3.385 "Fc1cccc(CCCNCc2ccnc(n2)n3ccnc3)c1" S8F SMILES CACTVS 3.385 "Fc1cccc(CCCNCc2ccnc(n2)n3ccnc3)c1" S8F SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(cc(c1)F)CCCNCc2ccnc(n2)n3ccnc3" S8F SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(cc(c1)F)CCCNCc2ccnc(n2)n3ccnc3" # # 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 S8F "SYSTEMATIC NAME" ACDLabs 12.01 "3-(3-fluorophenyl)-N-{[2-(1H-imidazol-1-yl)pyrimidin-4-yl]methyl}propan-1-amine" S8F "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "3-(3-fluorophenyl)-N-[(2-imidazol-1-ylpyrimidin-4-yl)methyl]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 S8F "Create component" 2014-10-21 EBI S8F "Modify synonyms" 2014-10-22 EBI S8F "Initial release" 2014-12-24 RCSB S8F "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id S8F _pdbx_chem_comp_synonyms.name "N-(2-(1H-IMIDAZOL-1-YL)-4-PYRIMIDYLMETHYL)-3-(3-FLUOROPHENYL)PROPAN-1-AMINE" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##