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                    2009-01-23 
_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 Y N 5  
2T1 N3  HN3  SING N N 6  
2T1 C3  C4   DOUB Y N 7  
2T1 C5  C4   SING N N 8  
2T1 C4  C12  SING N N 9  
2T1 C6  C5   DOUB N N 10 
2T1 C5  H5   SING N N 11 
2T1 C1  C6   SING N 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 Y N 18 
2T1 C8  H8   SING Y 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 N N 24 
2T1 C13 C17  SING Y N 25 
2T1 C21 C15  SING Y N 26 
2T1 C16 C15  SING N N 27 
2T1 C18 C17  DOUB Y N 28 
2T1 C17 H17  SING N N 29 
2T1 O2  C21  DOUB Y N 30 
2T1 C21 O3   SING N N 31 
2T1 O3  HO3  SING N N 32 
2T1 C16 C19  DOUB N N 33 
2T1 C16 H16  SING N N 34 
2T1 C19 C18  SING N 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 Y N 40 
2T1 C9  H9   SING N N 41 
2T1 C9  H9A  SING Y N 42 
2T1 C2  C3   SING N N 43 
2T1 C1  C2   DOUB Y N 44 
2T1 C2  H2   SING Y 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 InChI            InChI                1.02b InChI=1/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)/f/h24,26H 
2T1 InChIKey         InChI                1.02b MEAQCLPMSVEOQF-PWIKPTQSCU                                                                                                                              
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                                                                                                     
# 
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"   
# 
