data_50E # _chem_comp.id 50E _chem_comp.name "N-(5-piperidin-4-yl-1-propan-2-yl-pyrazol-3-yl)-4-(trifluoromethyl)pyridin-2-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H22 F3 N5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-07-07 _chem_comp.pdbx_modified_date 2015-10-09 _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 353.385 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 50E _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 5CEP _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 50E C14 C1 C 0 1 Y N N 9.175 9.449 34.171 2.094 -1.749 -0.143 C14 50E 1 50E C5 C2 C 0 1 Y N N 5.960 15.082 31.406 -2.478 0.316 -0.147 C5 50E 2 50E C6 C3 C 0 1 Y N N 7.204 14.622 31.760 -1.141 0.116 -0.194 C6 50E 3 50E C11 C4 C 0 1 Y N N 6.735 10.503 33.565 3.119 0.773 -0.027 C11 50E 4 50E C7 C5 C 0 1 Y N N 7.012 13.331 32.267 -0.516 1.372 -0.134 C7 50E 5 50E C10 C6 C 0 1 Y N N 7.939 11.162 33.269 1.752 0.534 -0.119 C10 50E 6 50E C12 C7 C 0 1 Y N N 6.792 9.268 34.203 3.989 -0.301 0.014 C12 50E 7 50E C13 C8 C 0 1 Y N N 8.036 8.741 34.519 3.461 -1.584 -0.051 C13 50E 8 50E C3 C9 C 0 1 N N N 2.925 13.807 32.836 -4.102 3.096 1.317 C3 50E 9 50E C1 C10 C 0 1 N N N 3.269 12.928 30.518 -4.167 3.248 -1.176 C1 50E 10 50E C2 C11 C 0 1 N N N 3.623 14.016 31.504 -4.003 2.300 0.014 C2 50E 11 50E N4 N1 N 0 1 Y N N 5.089 14.070 31.699 -2.695 1.645 -0.060 N4 50E 12 50E N8 N2 N 0 1 Y N N 5.733 12.964 32.248 -1.451 2.289 -0.054 N8 50E 13 50E N9 N3 N 0 1 N N N 7.987 12.443 32.705 0.865 1.605 -0.155 N9 50E 14 50E N15 N4 N 0 1 Y N N 9.152 10.643 33.556 1.287 -0.705 -0.174 N15 50E 15 50E C16 C12 C 0 1 N N N 5.529 8.520 34.520 5.477 -0.084 0.114 C16 50E 16 50E F17 F1 F 0 1 N N N 5.605 7.214 34.221 5.815 1.122 -0.507 F17 50E 17 50E F18 F2 F 0 1 N N N 5.199 8.594 35.820 5.852 -0.036 1.461 F18 50E 18 50E F19 F3 F 0 1 N N N 4.460 8.976 33.860 6.145 -1.138 -0.518 F19 50E 19 50E C20 C13 C 0 1 N N N 5.612 16.468 30.888 -3.537 -0.755 -0.189 C20 50E 20 50E C21 C14 C 0 1 N N N 6.404 17.591 31.584 -3.075 -1.897 -1.099 C21 50E 21 50E C22 C15 C 0 1 N N N 5.892 18.939 31.106 -4.127 -3.008 -1.090 C22 50E 22 50E N23 N5 N 0 1 N N N 6.011 19.055 29.638 -4.313 -3.497 0.282 N23 50E 23 50E C24 C16 C 0 1 N N N 5.269 17.981 28.948 -4.803 -2.429 1.163 C24 50E 24 50E C25 C17 C 0 1 N N N 5.767 16.610 29.369 -3.771 -1.301 1.222 C25 50E 25 50E H1 H1 H 0 1 N N N 10.136 9.016 34.408 1.679 -2.745 -0.194 H1 50E 26 50E H2 H2 H 0 1 N N N 8.142 15.150 31.666 -0.644 -0.840 -0.265 H2 50E 27 50E H3 H3 H 0 1 N N N 5.785 10.945 33.303 3.496 1.784 0.022 H3 50E 28 50E H4 H4 H 0 1 N N N 8.115 7.792 35.029 4.114 -2.444 -0.030 H4 50E 29 50E H5 H5 H 0 1 N N N 3.205 14.615 33.528 -3.316 3.851 1.342 H5 50E 30 50E H6 H6 H 0 1 N N N 1.836 13.815 32.684 -5.075 3.584 1.372 H6 50E 31 50E H7 H7 H 0 1 N N N 3.229 12.839 33.261 -3.985 2.421 2.165 H7 50E 32 50E H8 H8 H 0 1 N N N 2.178 12.897 30.381 -4.097 2.681 -2.105 H8 50E 33 50E H9 H9 H 0 1 N N N 3.754 13.136 29.553 -5.141 3.735 -1.121 H9 50E 34 50E H10 H10 H 0 1 N N N 3.618 11.958 30.902 -3.381 4.002 -1.151 H10 50E 35 50E H11 H11 H 0 1 N N N 3.288 14.978 31.089 -4.790 1.546 -0.011 H11 50E 36 50E H12 H12 H 0 1 N N N 8.918 12.792 32.594 1.203 2.513 -0.195 H12 50E 37 50E H13 H13 H 0 1 N N N 4.550 16.640 31.117 -4.465 -0.334 -0.576 H13 50E 38 50E H14 H14 H 0 1 N N N 6.271 17.513 32.673 -2.948 -1.523 -2.115 H14 50E 39 50E H15 H15 H 0 1 N N N 7.472 17.495 31.337 -2.126 -2.290 -0.735 H15 50E 40 50E H16 H16 H 0 1 N N N 6.482 19.737 31.580 -5.071 -2.617 -1.468 H16 50E 41 50E H17 H17 H 0 1 N N N 4.835 19.045 31.392 -3.793 -3.829 -1.726 H17 50E 42 50E H18 H18 H 0 1 N N N 6.977 18.997 29.385 -3.461 -3.900 0.641 H18 50E 43 50E H20 H20 H 0 1 N N N 5.403 18.093 27.862 -5.745 -2.041 0.775 H20 50E 44 50E H21 H21 H 0 1 N N N 4.201 18.066 29.196 -4.961 -2.829 2.165 H21 50E 45 50E H22 H22 H 0 1 N N N 5.176 15.832 28.864 -2.833 -1.686 1.623 H22 50E 46 50E H23 H23 H 0 1 N N N 6.827 16.502 29.095 -4.142 -0.502 1.864 H23 50E 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 50E C24 C25 SING N N 1 50E C24 N23 SING N N 2 50E C25 C20 SING N N 3 50E N23 C22 SING N N 4 50E C1 C2 SING N N 5 50E C20 C5 SING N N 6 50E C20 C21 SING N N 7 50E C22 C21 SING N N 8 50E C5 N4 SING Y N 9 50E C5 C6 DOUB Y N 10 50E C2 N4 SING N N 11 50E C2 C3 SING N N 12 50E N4 N8 SING Y N 13 50E C6 C7 SING Y N 14 50E N8 C7 DOUB Y N 15 50E C7 N9 SING N N 16 50E N9 C10 SING N N 17 50E C10 N15 DOUB Y N 18 50E C10 C11 SING Y N 19 50E N15 C14 SING Y N 20 50E C11 C12 DOUB Y N 21 50E F19 C16 SING N N 22 50E C14 C13 DOUB Y N 23 50E C12 C13 SING Y N 24 50E C12 C16 SING N N 25 50E F17 C16 SING N N 26 50E C16 F18 SING N N 27 50E C14 H1 SING N N 28 50E C6 H2 SING N N 29 50E C11 H3 SING N N 30 50E C13 H4 SING N N 31 50E C3 H5 SING N N 32 50E C3 H6 SING N N 33 50E C3 H7 SING N N 34 50E C1 H8 SING N N 35 50E C1 H9 SING N N 36 50E C1 H10 SING N N 37 50E C2 H11 SING N N 38 50E N9 H12 SING N N 39 50E C20 H13 SING N N 40 50E C21 H14 SING N N 41 50E C21 H15 SING N N 42 50E C22 H16 SING N N 43 50E C22 H17 SING N N 44 50E N23 H18 SING N N 45 50E C24 H20 SING N N 46 50E C24 H21 SING N N 47 50E C25 H22 SING N N 48 50E C25 H23 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 50E InChI InChI 1.03 "InChI=1S/C17H22F3N5/c1-11(2)25-14(12-3-6-21-7-4-12)10-16(24-25)23-15-9-13(5-8-22-15)17(18,19)20/h5,8-12,21H,3-4,6-7H2,1-2H3,(H,22,23,24)" 50E InChIKey InChI 1.03 VBUUATKGJOATLP-UHFFFAOYSA-N 50E SMILES_CANONICAL CACTVS 3.385 "CC(C)n1nc(Nc2cc(ccn2)C(F)(F)F)cc1C3CCNCC3" 50E SMILES CACTVS 3.385 "CC(C)n1nc(Nc2cc(ccn2)C(F)(F)F)cc1C3CCNCC3" 50E SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CC(C)n1c(cc(n1)Nc2cc(ccn2)C(F)(F)F)C3CCNCC3" 50E SMILES "OpenEye OEToolkits" 1.9.2 "CC(C)n1c(cc(n1)Nc2cc(ccn2)C(F)(F)F)C3CCNCC3" # 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 50E "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "N-(5-piperidin-4-yl-1-propan-2-yl-pyrazol-3-yl)-4-(trifluoromethyl)pyridin-2-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 50E "Create component" 2015-07-07 RCSB 50E "Initial release" 2015-10-14 RCSB #