data_2T1 # _chem_comp.id 2T1 _chem_comp.name "2-[({4-[2-(trifluoromethyl)phenyl]piperidin-1-yl}carbonyl)amino]benzoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H19 F3 N2 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-01-05 _chem_comp.pdbx_modified_date 2011-06-04 _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 392.372 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2T1 _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 3FMZ _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 2T1 N1 N1 N 0 1 N N N 11.140 -20.390 3.334 0.617 0.206 0.786 N1 2T1 1 2T1 N3 N3 N 0 1 N N N 9.902 -18.995 1.997 2.773 0.102 -0.103 N3 2T1 2 2T1 C4 C4 C 0 1 Y N N 13.896 -24.836 3.040 -4.597 0.024 -0.303 C4 2T1 3 2T1 C5 C5 C 0 1 Y N N 14.090 -26.094 2.480 -5.741 0.500 -0.918 C5 2T1 4 2T1 C6 C6 C 0 1 Y N N 13.385 -26.485 1.347 -5.677 1.616 -1.729 C6 2T1 5 2T1 C7 C7 C 0 1 N N N 12.765 -22.620 3.023 -2.145 0.154 0.177 C7 2T1 6 2T1 C8 C8 C 0 1 N N N 12.634 -21.577 1.918 -1.110 -0.232 -0.881 C8 2T1 7 2T1 C10 C10 C 0 1 N N N 11.273 -21.275 4.479 -0.325 0.703 1.798 C10 2T1 8 2T1 C13 C13 C 0 1 Y N N 8.720 -18.330 1.617 4.112 0.479 -0.059 C13 2T1 9 2T1 C15 C15 C 0 1 Y N N 8.775 -17.176 0.848 5.117 -0.455 -0.357 C15 2T1 10 2T1 C17 C17 C 0 1 Y N N 7.478 -18.840 1.986 4.460 1.781 0.274 C17 2T1 11 2T1 C21 C21 C 0 1 N N N 10.083 -16.586 0.417 4.761 -1.838 -0.717 C21 2T1 12 2T1 O3 O3 O 0 1 N N N 11.154 -17.104 0.810 5.720 -2.702 -1.104 O3 2T1 13 2T1 O2 O2 O 0 1 N N N 10.056 -15.581 -0.329 3.602 -2.200 -0.666 O2 2T1 14 2T1 C16 C16 C 0 1 Y N N 7.605 -16.534 0.467 6.458 -0.063 -0.309 C16 2T1 15 2T1 C19 C19 C 0 1 Y N N 6.372 -17.045 0.846 6.785 1.232 0.028 C19 2T1 16 2T1 C18 C18 C 0 1 Y N N 6.307 -18.200 1.609 5.789 2.152 0.316 C18 2T1 17 2T1 C14 C14 C 0 1 N N N 9.983 -19.801 3.058 1.892 0.642 0.762 C14 2T1 18 2T1 O1 O1 O 0 1 N N N 9.033 -20.001 3.788 2.248 1.523 1.521 O1 2T1 19 2T1 C11 C11 C 0 1 N N N 11.487 -22.641 3.851 -1.572 1.242 1.089 C11 2T1 20 2T1 C9 C9 C 0 1 N N N 12.341 -20.210 2.525 0.145 -0.781 -0.194 C9 2T1 21 2T1 C3 C3 C 0 1 Y N N 12.990 -23.963 2.449 -3.390 0.669 -0.497 C3 2T1 22 2T1 C2 C2 C 0 1 Y N N 12.284 -24.350 1.314 -3.325 1.785 -1.310 C2 2T1 23 2T1 C1 C1 C 0 1 Y N N 12.482 -25.610 0.762 -4.468 2.257 -1.928 C1 2T1 24 2T1 C12 C12 C 0 1 N N N 14.693 -24.455 4.264 -4.668 -1.193 0.582 C12 2T1 25 2T1 F1 F1 F 0 1 N N N 15.957 -24.349 3.901 -3.835 -2.193 0.068 F1 2T1 26 2T1 F3 F3 F 0 1 N N N 14.586 -25.388 5.191 -4.249 -0.856 1.873 F3 2T1 27 2T1 F2 F2 F 0 1 N N N 14.297 -23.304 4.781 -5.986 -1.661 0.627 F2 2T1 28 2T1 HN3 HN3 H 0 1 N N N 10.723 -18.856 1.443 2.473 -0.549 -0.757 HN3 2T1 29 2T1 H5 H5 H 0 1 N N N 14.797 -26.775 2.930 -6.686 -0.001 -0.762 H5 2T1 30 2T1 H6 H6 H 0 1 N N N 13.540 -27.467 0.924 -6.570 1.987 -2.209 H6 2T1 31 2T1 H7 H7 H 0 1 N N N 13.624 -22.355 3.656 -2.391 -0.726 0.771 H7 2T1 32 2T1 H8 H8 H 0 1 N N N 13.575 -21.529 1.350 -1.531 -0.989 -1.542 H8 2T1 33 2T1 H8A H8A H 0 1 N N N 11.808 -21.860 1.249 -0.839 0.649 -1.463 H8A 2T1 34 2T1 H10 H10 H 0 1 N N N 12.123 -20.986 5.115 -0.608 -0.111 2.466 H10 2T1 35 2T1 H10A H10A H 0 0 N N N 10.397 -21.245 5.143 0.144 1.502 2.373 H10A 2T1 36 2T1 H17 H17 H 0 1 N N N 7.426 -19.745 2.573 3.691 2.504 0.499 H17 2T1 37 2T1 HO3 HO3 H 0 1 N N N 11.890 -16.619 0.456 5.438 -3.599 -1.330 HO3 2T1 38 2T1 H16 H16 H 0 1 N N N 7.655 -15.633 -0.127 7.238 -0.775 -0.536 H16 2T1 39 2T1 H19 H19 H 0 1 N N N 5.464 -16.543 0.547 7.821 1.533 0.065 H19 2T1 40 2T1 H18 H18 H 0 1 N N N 5.349 -18.600 1.908 6.055 3.165 0.580 H18 2T1 41 2T1 H11 H11 H 0 1 N N N 10.633 -22.885 3.202 -1.303 2.113 0.491 H11 2T1 42 2T1 H11A H11A H 0 0 N N N 11.573 -23.401 4.642 -2.319 1.525 1.830 H11A 2T1 43 2T1 H9 H9 H 0 1 N N N 12.173 -19.461 1.737 0.919 -0.963 -0.939 H9 2T1 44 2T1 H9A H9A H 0 1 N N N 13.185 -19.845 3.128 -0.098 -1.711 0.319 H9A 2T1 45 2T1 H2 H2 H 0 1 N N N 11.580 -23.669 0.860 -2.382 2.289 -1.462 H2 2T1 46 2T1 H1 H1 H 0 1 N N N 11.934 -25.907 -0.120 -4.417 3.130 -2.563 H1 2T1 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 2T1 C9 N1 SING N N 1 2T1 C14 N1 SING N N 2 2T1 N1 C10 SING N N 3 2T1 C13 N3 SING N N 4 2T1 N3 C14 SING N N 5 2T1 N3 HN3 SING N N 6 2T1 C3 C4 DOUB Y N 7 2T1 C5 C4 SING Y N 8 2T1 C4 C12 SING N N 9 2T1 C6 C5 DOUB Y N 10 2T1 C5 H5 SING N N 11 2T1 C1 C6 SING Y N 12 2T1 C6 H6 SING N N 13 2T1 C8 C7 SING N N 14 2T1 C3 C7 SING N N 15 2T1 C7 C11 SING N N 16 2T1 C7 H7 SING N N 17 2T1 C8 C9 SING N N 18 2T1 C8 H8 SING N N 19 2T1 C8 H8A SING N N 20 2T1 C11 C10 SING N N 21 2T1 C10 H10 SING N N 22 2T1 C10 H10A SING N N 23 2T1 C15 C13 DOUB Y N 24 2T1 C13 C17 SING Y N 25 2T1 C21 C15 SING N N 26 2T1 C16 C15 SING Y N 27 2T1 C18 C17 DOUB Y N 28 2T1 C17 H17 SING N N 29 2T1 O2 C21 DOUB N N 30 2T1 C21 O3 SING N N 31 2T1 O3 HO3 SING N N 32 2T1 C16 C19 DOUB Y N 33 2T1 C16 H16 SING N N 34 2T1 C19 C18 SING Y N 35 2T1 C19 H19 SING N N 36 2T1 C18 H18 SING N N 37 2T1 C14 O1 DOUB N N 38 2T1 C11 H11 SING N N 39 2T1 C11 H11A SING N N 40 2T1 C9 H9 SING N N 41 2T1 C9 H9A SING N N 42 2T1 C2 C3 SING Y N 43 2T1 C1 C2 DOUB Y N 44 2T1 C2 H2 SING N N 45 2T1 C1 H1 SING N N 46 2T1 F1 C12 SING N N 47 2T1 C12 F2 SING N N 48 2T1 C12 F3 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 2T1 SMILES ACDLabs 10.04 "O=C(Nc1ccccc1C(=O)O)N3CCC(c2ccccc2C(F)(F)F)CC3" 2T1 SMILES_CANONICAL CACTVS 3.341 "OC(=O)c1ccccc1NC(=O)N2CCC(CC2)c3ccccc3C(F)(F)F" 2T1 SMILES CACTVS 3.341 "OC(=O)c1ccccc1NC(=O)N2CCC(CC2)c3ccccc3C(F)(F)F" 2T1 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc(c(c1)C2CCN(CC2)C(=O)Nc3ccccc3C(=O)O)C(F)(F)F" 2T1 SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc(c(c1)C2CCN(CC2)C(=O)Nc3ccccc3C(=O)O)C(F)(F)F" 2T1 InChI InChI 1.03 "InChI=1S/C20H19F3N2O3/c21-20(22,23)16-7-3-1-5-14(16)13-9-11-25(12-10-13)19(28)24-17-8-4-2-6-15(17)18(26)27/h1-8,13H,9-12H2,(H,24,28)(H,26,27)" 2T1 InChIKey InChI 1.03 MEAQCLPMSVEOQF-UHFFFAOYSA-N # 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 2T1 "SYSTEMATIC NAME" ACDLabs 10.04 "2-[({4-[2-(trifluoromethyl)phenyl]piperidin-1-yl}carbonyl)amino]benzoic acid" 2T1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-[[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]carbonylamino]benzoic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 2T1 "Create component" 2009-01-05 RCSB 2T1 "Modify aromatic_flag" 2011-06-04 RCSB 2T1 "Modify descriptor" 2011-06-04 RCSB #