data_5T2 # _chem_comp.id 5T2 _chem_comp.name "2-(pyridin-4-ylmethylamino)-~{N}-[3-(trifluoromethyl)phenyl]benzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H16 F3 N3 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-11-25 _chem_comp.pdbx_modified_date 2015-12-11 _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 371.356 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5T2 _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 5EW3 _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 5T2 C1 C1 C 0 1 Y N N 17.199 12.278 12.829 -1.543 4.556 0.016 C1 5T2 1 5T2 C2 C2 C 0 1 Y N N 16.061 11.721 13.434 -2.885 4.296 0.249 C2 5T2 2 5T2 C3 C3 C 0 1 Y N N 16.060 10.373 13.816 -3.349 2.997 0.280 C3 5T2 3 5T2 C11 C4 C 0 1 Y N N 22.062 9.398 12.239 2.051 0.269 -0.601 C11 5T2 4 5T2 C12 C5 C 0 1 Y N N 22.267 8.281 11.404 3.302 0.353 -0.004 C12 5T2 5 5T2 C13 C6 C 0 1 Y N N 23.568 7.772 11.218 4.191 -0.698 -0.117 C13 5T2 6 5T2 C14 C7 C 0 1 Y N N 24.662 8.370 11.872 3.836 -1.833 -0.823 C14 5T2 7 5T2 C15 C8 C 0 1 Y N N 24.472 9.486 12.693 2.591 -1.919 -1.419 C15 5T2 8 5T2 C16 C9 C 0 1 Y N N 23.171 9.977 12.875 1.695 -0.874 -1.305 C16 5T2 9 5T2 C17 C10 C 0 1 N N N 16.004 7.522 14.569 -4.375 0.367 0.207 C17 5T2 10 5T2 C18 C11 C 0 1 Y N N 14.874 7.160 13.579 -4.613 -1.121 0.221 C18 5T2 11 5T2 C19 C12 C 0 1 Y N N 15.032 7.282 12.176 -4.802 -1.821 -0.960 C19 5T2 12 5T2 C20 C13 C 0 1 Y N N 13.976 6.935 11.320 -5.012 -3.186 -0.908 C20 5T2 13 5T2 C22 C14 C 0 1 Y N N 12.615 6.328 13.194 -4.863 -3.187 1.391 C22 5T2 14 5T2 C23 C15 C 0 1 Y N N 13.647 6.671 14.089 -4.642 -1.823 1.417 C23 5T2 15 5T2 C24 C16 C 0 1 N N N 23.746 6.527 10.360 5.549 -0.608 0.530 C24 5T2 16 5T2 C4 C17 C 0 1 Y N N 17.191 9.542 13.608 -2.472 1.939 0.076 C4 5T2 17 5T2 C5 C18 C 0 1 Y N N 18.339 10.104 12.962 -1.113 2.199 -0.160 C5 5T2 18 5T2 C6 C19 C 0 1 Y N N 18.321 11.469 12.599 -0.660 3.520 -0.194 C6 5T2 19 5T2 C7 C20 C 0 1 N N N 19.622 9.321 12.693 -0.172 1.086 -0.377 C7 5T2 20 5T2 N8 N1 N 0 1 N N N 17.154 8.221 13.979 -2.938 0.631 0.107 N8 5T2 21 5T2 N9 N2 N 0 1 N N N 20.790 9.984 12.473 1.148 1.332 -0.490 N9 5T2 22 5T2 O10 O1 O 0 1 N N N 19.557 8.104 12.654 -0.587 -0.055 -0.455 O10 5T2 23 5T2 N21 N3 N 0 1 Y N N 12.807 6.471 11.850 -5.033 -3.822 0.248 N21 5T2 24 5T2 F25 F1 F 0 1 N N N 24.996 6.378 9.870 5.959 0.729 0.568 F25 5T2 25 5T2 F26 F2 F 0 1 N N N 23.508 5.450 11.132 5.479 -1.112 1.833 F26 5T2 26 5T2 F27 F3 F 0 1 N N N 22.860 6.539 9.348 6.469 -1.356 -0.211 F27 5T2 27 5T2 H1 H1 H 0 1 N N N 17.210 13.320 12.544 -1.190 5.576 -0.006 H1 5T2 28 5T2 H2 H2 H 0 1 N N N 15.187 12.331 13.605 -3.570 5.115 0.408 H2 5T2 29 5T2 H3 H3 H 0 1 N N N 15.178 9.957 14.280 -4.396 2.803 0.463 H3 5T2 30 5T2 H4 H4 H 0 1 N N N 21.428 7.816 10.907 3.580 1.240 0.547 H4 5T2 31 5T2 H5 H5 H 0 1 N N N 25.654 7.964 11.739 4.533 -2.654 -0.909 H5 5T2 32 5T2 H6 H6 H 0 1 N N N 25.312 9.961 13.178 2.317 -2.807 -1.969 H6 5T2 33 5T2 H7 H7 H 0 1 N N N 23.018 10.826 13.524 0.721 -0.944 -1.766 H7 5T2 34 5T2 H8 H8 H 0 1 N N N 15.578 8.168 15.350 -4.886 0.808 -0.649 H8 5T2 35 5T2 H9 H9 H 0 1 N N N 16.370 6.589 15.024 -4.762 0.806 1.126 H9 5T2 36 5T2 H10 H10 H 0 1 N N N 15.964 7.642 11.766 -4.786 -1.307 -1.909 H10 5T2 37 5T2 H11 H11 H 0 1 N N N 14.087 7.034 10.250 -5.160 -3.739 -1.824 H11 5T2 38 5T2 H12 H12 H 0 1 N N N 11.675 5.953 13.570 -4.887 -3.742 2.318 H12 5T2 39 5T2 H13 H13 H 0 1 N N N 13.504 6.562 15.154 -4.494 -1.311 2.356 H13 5T2 40 5T2 H14 H14 H 0 1 N N N 19.194 11.901 12.132 0.384 3.729 -0.375 H14 5T2 41 5T2 H15 H15 H 0 1 N N N 17.374 7.709 13.149 -2.311 -0.108 0.063 H15 5T2 42 5T2 H16 H16 H 0 1 N N N 20.748 10.983 12.476 1.473 2.246 -0.493 H16 5T2 43 # 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 5T2 F27 C24 SING N N 1 5T2 F25 C24 SING N N 2 5T2 C24 F26 SING N N 3 5T2 C24 C13 SING N N 4 5T2 C13 C12 DOUB Y N 5 5T2 C13 C14 SING Y N 6 5T2 C20 N21 DOUB Y N 7 5T2 C20 C19 SING Y N 8 5T2 C12 C11 SING Y N 9 5T2 N21 C22 SING Y N 10 5T2 C14 C15 DOUB Y N 11 5T2 C19 C18 DOUB Y N 12 5T2 C11 N9 SING N N 13 5T2 C11 C16 DOUB Y N 14 5T2 N9 C7 SING N N 15 5T2 C6 C1 DOUB Y N 16 5T2 C6 C5 SING Y N 17 5T2 O10 C7 DOUB N N 18 5T2 C15 C16 SING Y N 19 5T2 C7 C5 SING N N 20 5T2 C1 C2 SING Y N 21 5T2 C5 C4 DOUB Y N 22 5T2 C22 C23 DOUB Y N 23 5T2 C2 C3 DOUB Y N 24 5T2 C18 C23 SING Y N 25 5T2 C18 C17 SING N N 26 5T2 C4 C3 SING Y N 27 5T2 C4 N8 SING N N 28 5T2 N8 C17 SING N N 29 5T2 C1 H1 SING N N 30 5T2 C2 H2 SING N N 31 5T2 C3 H3 SING N N 32 5T2 C12 H4 SING N N 33 5T2 C14 H5 SING N N 34 5T2 C15 H6 SING N N 35 5T2 C16 H7 SING N N 36 5T2 C17 H8 SING N N 37 5T2 C17 H9 SING N N 38 5T2 C19 H10 SING N N 39 5T2 C20 H11 SING N N 40 5T2 C22 H12 SING N N 41 5T2 C23 H13 SING N N 42 5T2 C6 H14 SING N N 43 5T2 N8 H15 SING N N 44 5T2 N9 H16 SING N N 45 # 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 5T2 InChI InChI 1.03 "InChI=1S/C20H16F3N3O/c21-20(22,23)15-4-3-5-16(12-15)26-19(27)17-6-1-2-7-18(17)25-13-14-8-10-24-11-9-14/h1-12,25H,13H2,(H,26,27)" 5T2 InChIKey InChI 1.03 BLAFVGLBBOPRLP-UHFFFAOYSA-N 5T2 SMILES_CANONICAL CACTVS 3.385 "FC(F)(F)c1cccc(NC(=O)c2ccccc2NCc3ccncc3)c1" 5T2 SMILES CACTVS 3.385 "FC(F)(F)c1cccc(NC(=O)c2ccccc2NCc3ccncc3)c1" 5T2 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "c1ccc(c(c1)C(=O)Nc2cccc(c2)C(F)(F)F)NCc3ccncc3" 5T2 SMILES "OpenEye OEToolkits" 2.0.4 "c1ccc(c(c1)C(=O)Nc2cccc(c2)C(F)(F)F)NCc3ccncc3" # 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 5T2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "2-(pyridin-4-ylmethylamino)-~{N}-[3-(trifluoromethyl)phenyl]benzamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 5T2 "Create component" 2015-11-25 EBI 5T2 "Initial release" 2015-12-16 RCSB #