data_S84 # _chem_comp.id S84 _chem_comp.name "N1-(3-(2-(6-AMINO-4-METHYLPYRIDIN-2-YL)ETHYL)-5-(TRIFLUOROMETHYL)PHENYL)-N1,N2-DIMETHYLETHANE-1,2-DIAMINE" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H25 F3 N4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-03-23 _chem_comp.pdbx_modified_date 2015-07-10 _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 366.424 _chem_comp.one_letter_code ? _chem_comp.three_letter_code S84 _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 4UH2 _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 S84 F20 F20 F 0 1 N N N 17.570 -0.230 54.740 -3.667 -2.795 -0.177 F20 S84 1 S84 C17 C17 C 0 1 N N N 18.538 0.541 55.221 -2.310 -2.855 0.160 C17 S84 2 S84 F18 F18 F 0 1 N N N 19.578 -0.216 55.532 -2.175 -3.343 1.464 F18 S84 3 S84 F19 F19 F 0 1 N N N 18.880 1.422 54.295 -1.646 -3.708 -0.728 F19 S84 4 S84 C13 C13 C 0 1 Y N N 18.041 1.268 56.444 -1.709 -1.476 0.076 C13 S84 5 S84 C14 C14 C 0 1 Y N N 18.708 2.375 56.980 -2.496 -0.402 -0.293 C14 S84 6 S84 C15 C15 C 0 1 Y N N 18.208 3.014 58.120 -1.942 0.869 -0.370 C15 S84 7 S84 N22 N22 N 0 1 N N N 18.859 4.131 58.669 -2.735 1.957 -0.742 N22 S84 8 S84 C21 C21 C 0 1 N N N 19.794 3.983 59.773 -2.148 3.297 -0.823 C21 S84 9 S84 C23 C23 C 0 1 N N N 18.602 5.457 58.121 -4.153 1.758 -1.051 C23 S84 10 S84 C24 C24 C 0 1 N N N 17.819 6.212 59.191 -4.981 1.919 0.226 C24 S84 11 S84 N25 N25 N 0 1 N N N 17.422 7.544 58.689 -6.403 1.719 -0.083 N25 S84 12 S84 C26 C26 C 0 1 N N N 18.591 8.294 58.189 -7.229 1.867 1.122 C26 S84 13 S84 C12 C12 C 0 1 Y N N 16.876 0.813 57.048 -0.372 -1.285 0.372 C12 S84 14 S84 C11 C11 C 0 1 Y N N 16.381 1.452 58.175 0.183 -0.021 0.296 C11 S84 15 S84 C16 C16 C 0 1 Y N N 17.038 2.551 58.712 -0.597 1.056 -0.077 C16 S84 16 S84 C09 C09 C 0 1 N N N 15.116 0.940 58.800 1.640 0.182 0.622 C09 S84 17 S84 C08 C08 C 0 1 N N N 13.913 1.527 58.073 2.474 0.018 -0.651 C08 S84 18 S84 C06 C06 C 0 1 Y N N 12.721 0.918 58.757 3.932 0.221 -0.326 C06 S84 19 S84 N01 N01 N 0 1 Y N N 12.245 -0.272 58.342 4.317 1.334 0.269 N01 S84 20 S84 C02 C02 C 0 1 Y N N 11.190 -0.847 58.949 5.587 1.554 0.574 C02 S84 21 S84 N02 N02 N 0 1 N N N 10.741 -2.036 58.488 5.949 2.741 1.201 N02 S84 22 S84 C03 C03 C 0 1 Y N N 10.579 -0.229 60.045 6.562 0.609 0.272 C03 S84 23 S84 C04 C04 C 0 1 Y N N 11.068 0.991 60.497 6.188 -0.568 -0.352 C04 S84 24 S84 C07 C07 C 0 1 N N N 10.439 1.697 61.666 7.213 -1.618 -0.695 C07 S84 25 S84 C05 C05 C 0 1 Y N N 12.149 1.564 59.845 4.845 -0.762 -0.649 C05 S84 26 S84 H14 H14 H 0 1 N N N 19.612 2.737 56.512 -3.541 -0.551 -0.521 H14 S84 27 S84 H12 H12 H 0 1 N N N 16.355 -0.040 56.639 0.240 -2.126 0.664 H12 S84 28 S84 H16 H16 H 0 1 N N N 16.642 3.045 59.587 -0.163 2.043 -0.136 H16 S84 29 S84 H211 H211 H 0 0 N N N 20.191 4.970 60.053 -1.765 3.466 -1.829 H211 S84 30 S84 H212 H212 H 0 0 N N N 19.276 3.539 60.635 -2.911 4.042 -0.595 H212 S84 31 S84 H213 H213 H 0 0 N N N 20.623 3.328 59.466 -1.333 3.381 -0.105 H213 S84 32 S84 H231 H231 H 0 0 N N N 19.550 5.972 57.907 -4.472 2.497 -1.786 H231 S84 33 S84 H232 H232 H 0 0 N N N 18.010 5.380 57.197 -4.300 0.757 -1.455 H232 S84 34 S84 H241 H241 H 0 0 N N N 16.917 5.639 59.453 -4.661 1.180 0.961 H241 S84 35 S84 H242 H242 H 0 0 N N N 18.449 6.333 60.084 -4.834 2.920 0.631 H242 S84 36 S84 H25 H25 H 0 1 N N N 16.765 7.430 57.944 -6.707 2.351 -0.809 H25 S84 37 S84 H261 H261 H 0 0 N N N 18.266 9.279 57.823 -6.926 1.127 1.863 H261 S84 38 S84 H262 H262 H 0 0 N N N 19.317 8.427 59.005 -7.098 2.868 1.533 H262 S84 39 S84 H263 H263 H 0 0 N N N 19.061 7.734 57.367 -8.278 1.714 0.865 H263 S84 40 S84 H091 H091 H 0 0 N N N 15.089 -0.157 58.726 1.786 1.184 1.026 H091 S84 41 S84 H092 H092 H 0 0 N N N 15.085 1.237 59.859 1.954 -0.557 1.359 H092 S84 42 S84 H081 H081 H 0 0 N N N 13.898 2.623 58.169 2.328 -0.984 -1.054 H081 S84 43 S84 H082 H082 H 0 0 N N N 13.931 1.253 57.008 2.160 0.757 -1.388 H082 S84 44 S84 H05 H05 H 0 1 N N N 12.545 2.510 60.182 4.520 -1.672 -1.132 H05 S84 45 S84 H021 H021 H 0 0 N N N 11.301 -2.326 57.712 5.273 3.403 1.413 H021 S84 46 S84 H022 H022 H 0 0 N N N 10.800 -2.719 59.216 6.878 2.907 1.426 H022 S84 47 S84 H03 H03 H 0 1 N N N 9.737 -0.695 60.535 7.597 0.791 0.521 H03 S84 48 S84 H071 H071 H 0 0 N N N 10.931 1.376 62.596 7.316 -2.312 0.139 H071 S84 49 S84 H072 H072 H 0 0 N N N 10.557 2.784 61.545 6.891 -2.162 -1.583 H072 S84 50 S84 H073 H073 H 0 0 N N N 9.369 1.447 61.712 8.172 -1.139 -0.890 H073 S84 51 # 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 S84 F20 C17 SING N N 1 S84 C17 F18 SING N N 2 S84 C17 F19 SING N N 3 S84 C17 C13 SING N N 4 S84 C13 C14 SING Y N 5 S84 C13 C12 DOUB Y N 6 S84 C14 C15 DOUB Y N 7 S84 C15 N22 SING N N 8 S84 C15 C16 SING Y N 9 S84 N22 C21 SING N N 10 S84 N22 C23 SING N N 11 S84 C23 C24 SING N N 12 S84 C24 N25 SING N N 13 S84 N25 C26 SING N N 14 S84 C12 C11 SING Y N 15 S84 C11 C16 DOUB Y N 16 S84 C11 C09 SING N N 17 S84 C09 C08 SING N N 18 S84 C08 C06 SING N N 19 S84 C06 N01 DOUB Y N 20 S84 C06 C05 SING Y N 21 S84 N01 C02 SING Y N 22 S84 C02 N02 SING N N 23 S84 C02 C03 DOUB Y N 24 S84 C03 C04 SING Y N 25 S84 C04 C07 SING N N 26 S84 C04 C05 DOUB Y N 27 S84 C14 H14 SING N N 28 S84 C12 H12 SING N N 29 S84 C16 H16 SING N N 30 S84 C21 H211 SING N N 31 S84 C21 H212 SING N N 32 S84 C21 H213 SING N N 33 S84 C23 H231 SING N N 34 S84 C23 H232 SING N N 35 S84 C24 H241 SING N N 36 S84 C24 H242 SING N N 37 S84 N25 H25 SING N N 38 S84 C26 H261 SING N N 39 S84 C26 H262 SING N N 40 S84 C26 H263 SING N N 41 S84 C09 H091 SING N N 42 S84 C09 H092 SING N N 43 S84 C08 H081 SING N N 44 S84 C08 H082 SING N N 45 S84 C05 H05 SING N N 46 S84 N02 H021 SING N N 47 S84 N02 H022 SING N N 48 S84 C03 H03 SING N N 49 S84 C07 H071 SING N N 50 S84 C07 H072 SING N N 51 S84 C07 H073 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 S84 InChI InChI 1.03 "InChI=1S/C19H25F3N4/c1-13-8-16(25-18(23)9-13)5-4-14-10-15(19(20,21)22)12-17(11-14)26(3)7-6-24-2/h8-12,24H,4-7H2,1-3H3,(H2,23,25)" S84 InChIKey InChI 1.03 HEAUHZMVJKXAQR-UHFFFAOYSA-N S84 SMILES_CANONICAL CACTVS 3.385 "CNCCN(C)c1cc(CCc2cc(C)cc(N)n2)cc(c1)C(F)(F)F" S84 SMILES CACTVS 3.385 "CNCCN(C)c1cc(CCc2cc(C)cc(N)n2)cc(c1)C(F)(F)F" S84 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1cc(nc(c1)N)CCc2cc(cc(c2)N(C)CCNC)C(F)(F)F" S84 SMILES "OpenEye OEToolkits" 1.7.6 "Cc1cc(nc(c1)N)CCc2cc(cc(c2)N(C)CCNC)C(F)(F)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 S84 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "N'-[3-[2-(6-azanyl-4-methyl-pyridin-2-yl)ethyl]-5-(trifluoromethyl)phenyl]-N,N'-dimethyl-ethane-1,2-diamine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site S84 "Create component" 2015-03-23 EBI S84 "Initial release" 2015-07-15 RCSB #