data_49N # _chem_comp.id 49N _chem_comp.name "1-[3-(trifluoromethyl)pyridin-2-yl]piperazine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H12 F3 N3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-02-18 _chem_comp.pdbx_modified_date 2015-05-01 _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 231.218 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 49N _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 4Y2Q _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 49N C10 C1 C 0 1 Y N N -16.845 -11.419 72.396 -2.622 2.151 0.002 C10 49N 1 49N C5 C2 C 0 1 Y N N -17.145 -12.357 71.434 -2.632 0.762 0.001 C5 49N 2 49N C9 C3 C 0 1 Y N N -16.758 -10.109 71.975 -1.414 2.819 -0.003 C9 49N 3 49N C2 C4 C 0 1 Y N N -17.350 -11.953 70.129 -1.421 0.094 0.001 C2 49N 4 49N C1 C5 C 0 1 Y N N -17.265 -10.605 69.783 -0.241 0.831 0.001 C1 49N 5 49N C14 C6 C 0 1 N N N -18.825 -10.334 66.466 3.054 -0.315 -1.210 C14 49N 6 49N C15 C7 C 0 1 N N N -16.801 -8.901 66.480 3.056 -0.311 1.211 C15 49N 7 49N C7 C8 C 0 1 N N N -18.885 -10.252 67.987 1.752 0.489 -1.210 C7 49N 8 49N C8 C9 C 0 1 N N N -16.868 -8.955 68.014 1.754 0.494 1.210 C8 49N 9 49N C6 C10 C 0 1 N N N -17.685 -13.021 69.139 -1.380 -1.413 0.000 C6 49N 10 49N N4 N1 N 0 1 Y N N -16.963 -9.690 70.715 -0.273 2.155 -0.004 N4 49N 11 49N N16 N2 N 0 1 N N N -18.096 -9.188 65.851 3.825 0.006 -0.001 N16 49N 12 49N N3 N3 N 0 1 N N N -17.491 -10.207 68.417 0.983 0.172 0.001 N3 49N 13 49N F11 F1 F 0 1 N N N -17.217 -14.204 69.556 -2.686 -1.914 0.000 F11 49N 14 49N F12 F2 F 0 1 N N N -19.001 -13.202 68.922 -0.709 -1.860 -1.143 F12 49N 15 49N F13 F3 F 0 1 N N N -17.217 -12.845 67.882 -0.708 -1.861 1.142 F13 49N 16 49N H1 H1 H 0 1 N N N -16.686 -11.695 73.428 -3.550 2.703 0.003 H1 49N 17 49N H2 H2 H 0 1 N N N -17.220 -13.402 71.698 -3.564 0.217 0.001 H2 49N 18 49N H3 H3 H 0 1 N N N -16.506 -9.363 72.714 -1.402 3.899 -0.007 H3 49N 19 49N H4 H4 H 0 1 N N N -19.853 -10.347 66.074 2.823 -1.380 -1.222 H4 49N 20 49N H5 H5 H 0 1 N N N -18.314 -11.267 66.185 3.639 -0.060 -2.093 H5 49N 21 49N H6 H6 H 0 1 N N N -16.068 -9.644 66.132 3.643 -0.052 2.092 H6 49N 22 49N H7 H7 H 0 1 N N N -16.476 -7.895 66.176 2.826 -1.376 1.227 H7 49N 23 49N H8 H8 H 0 1 N N N -19.417 -9.343 68.305 1.983 1.554 -1.226 H8 49N 24 49N H9 H9 H 0 1 N N N -19.390 -11.137 68.402 1.165 0.231 -2.092 H9 49N 25 49N H10 H10 H 0 1 N N N -15.851 -8.898 68.430 1.169 0.238 2.094 H10 49N 26 49N H11 H11 H 0 1 N N N -17.464 -8.109 68.387 1.985 1.559 1.222 H11 49N 27 49N H12 H12 H 0 1 N N N -17.938 -9.397 64.886 4.714 -0.472 -0.001 H12 49N 28 # 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 49N N16 C14 SING N N 1 49N N16 C15 SING N N 2 49N C14 C7 SING N N 3 49N C15 C8 SING N N 4 49N F13 C6 SING N N 5 49N C7 N3 SING N N 6 49N C8 N3 SING N N 7 49N N3 C1 SING N N 8 49N F12 C6 SING N N 9 49N C6 F11 SING N N 10 49N C6 C2 SING N N 11 49N C1 C2 SING Y N 12 49N C1 N4 DOUB Y N 13 49N C2 C5 DOUB Y N 14 49N N4 C9 SING Y N 15 49N C5 C10 SING Y N 16 49N C9 C10 DOUB Y N 17 49N C10 H1 SING N N 18 49N C5 H2 SING N N 19 49N C9 H3 SING N N 20 49N C14 H4 SING N N 21 49N C14 H5 SING N N 22 49N C15 H6 SING N N 23 49N C15 H7 SING N N 24 49N C7 H8 SING N N 25 49N C7 H9 SING N N 26 49N C8 H10 SING N N 27 49N C8 H11 SING N N 28 49N N16 H12 SING N N 29 # 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 49N SMILES ACDLabs 12.01 "FC(F)(F)c1c(nccc1)N2CCNCC2" 49N InChI InChI 1.03 "InChI=1S/C10H12F3N3/c11-10(12,13)8-2-1-3-15-9(8)16-6-4-14-5-7-16/h1-3,14H,4-7H2" 49N InChIKey InChI 1.03 FRFKCMNQNNNZNO-UHFFFAOYSA-N 49N SMILES_CANONICAL CACTVS 3.385 "FC(F)(F)c1cccnc1N2CCNCC2" 49N SMILES CACTVS 3.385 "FC(F)(F)c1cccnc1N2CCNCC2" 49N SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1cc(c(nc1)N2CCNCC2)C(F)(F)F" 49N SMILES "OpenEye OEToolkits" 1.9.2 "c1cc(c(nc1)N2CCNCC2)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 49N "SYSTEMATIC NAME" ACDLabs 12.01 "1-[3-(trifluoromethyl)pyridin-2-yl]piperazine" 49N "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "1-[3-(trifluoromethyl)pyridin-2-yl]piperazine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 49N "Create component" 2015-02-18 RCSB 49N "Initial release" 2015-05-06 RCSB #