data_TF3
# 
_chem_comp.id                                    TF3 
_chem_comp.name                                  "N-(2-AMINOETHYL)-2-{3-CHLORO-4-[(4-ISOPROPYLBENZYL)OXY]PHENYL} ACETAMIDE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H25 Cl N2 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2005-06-08 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        360.878 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     TF3 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        ? 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
TF3 C1   C1   C  0 1 Y N N 36.997 35.499 90.153 0.019   0.542  -0.398 C1   TF3 1  
TF3 C2   C2   C  0 1 Y N N 36.816 36.679 90.932 -0.808  1.600  -0.049 C2   TF3 2  
TF3 C3   C3   C  0 1 Y N N 35.971 34.515 90.233 -0.505  -0.550 -1.075 C3   TF3 3  
TF3 O1   O1   O  0 1 N N N 38.171 35.381 89.364 1.338   0.572  -0.073 O1   TF3 4  
TF3 C4   C4   C  0 1 Y N N 35.679 36.881 91.733 -2.149  1.568  -0.385 C4   TF3 5  
TF3 CL1  CL1  CL 0 0 N N N 37.990 37.937 90.918 -0.158  2.968  0.799  CL1  TF3 6  
TF3 C5   C5   C  0 1 Y N N 34.836 34.713 91.038 -1.846  -0.579 -1.404 C5   TF3 7  
TF3 C6   C6   C  0 1 N N N 38.347 34.229 88.554 1.911   -0.645 -0.556 C6   TF3 8  
TF3 C7   C7   C  0 1 Y N N 34.675 35.883 91.792 -2.667  0.479  -1.060 C7   TF3 9  
TF3 C8   C8   C  0 1 Y N N 39.641 34.318 87.779 3.381   -0.673 -0.226 C8   TF3 10 
TF3 C9   C9   C  0 1 N N N 33.443 36.054 92.655 -4.130  0.444  -1.421 C9   TF3 11 
TF3 C10  C10  C  0 1 Y N N 40.122 33.188 87.101 3.810   -1.217 0.971  C10  TF3 12 
TF3 C11  C11  C  0 1 Y N N 40.401 35.532 87.710 4.300   -0.156 -1.119 C11  TF3 13 
TF3 C12  C12  C  0 1 N N N 33.707 35.655 94.139 -4.909  -0.197 -0.301 C12  TF3 14 
TF3 C13  C13  C  0 1 Y N N 41.332 33.259 86.371 5.159   -1.243 1.273  C13  TF3 15 
TF3 C14  C14  C  0 1 Y N N 41.609 35.606 86.983 5.649   -0.179 -0.815 C14  TF3 16 
TF3 N1   N1   N  0 1 N N N 34.565 36.503 94.790 -6.245  -0.337 -0.403 N1   TF3 17 
TF3 O2   O2   O  0 1 N N N 33.171 34.660 94.652 -4.332  -0.587 0.693  O2   TF3 18 
TF3 C15  C15  C  0 1 Y N N 42.097 34.474 86.300 6.078   -0.727 0.379  C15  TF3 19 
TF3 C16  C16  C  0 1 N N N 34.963 36.329 96.204 -7.002  -0.960 0.686  C16  TF3 20 
TF3 C17  C17  C  0 1 N N N 43.391 34.576 85.513 7.548   -0.757 0.709  C17  TF3 21 
TF3 C18  C18  C  0 1 N N N 36.256 35.527 96.261 -8.487  -0.995 0.319  C18  TF3 22 
TF3 C19  C19  C  0 1 N N N 44.126 33.234 85.445 8.293   -1.568 -0.353 C19  TF3 23 
TF3 C20  C20  C  0 1 N N N 43.073 35.119 84.109 8.094   0.672  0.735  C20  TF3 24 
TF3 N2   N2   N  0 1 N N N 36.846 35.540 97.590 -9.246  -1.620 1.411  N2   TF3 25 
TF3 H3   H3   H  0 1 N N N 36.067 33.601 89.666 0.136   -1.377 -1.344 H3   TF3 26 
TF3 H4   H4   H  0 1 N N N 35.571 37.793 92.301 -2.793  2.393  -0.117 H4   TF3 27 
TF3 H5   H5   H  0 1 N N N 34.074 33.949 91.076 -2.254  -1.429 -1.931 H5   TF3 28 
TF3 H6C1 1H6C H  0 0 N N N 37.510 34.163 87.843 1.780   -0.704 -1.636 H6C1 TF3 29 
TF3 H6C2 2H6C H  0 0 N N N 38.373 33.337 89.197 1.416   -1.492 -0.083 H6C2 TF3 30 
TF3 H9C1 1H9C H  0 0 N N N 32.656 35.394 92.260 -4.490  1.460  -1.578 H9C1 TF3 31 
TF3 H9C2 2H9C H  0 0 N N N 33.137 37.110 92.625 -4.265  -0.135 -2.335 H9C2 TF3 32 
TF3 H10  H10  H  0 1 N N N 39.568 32.262 87.136 3.092   -1.620 1.669  H10  TF3 33 
TF3 H11  H11  H  0 1 N N N 40.041 36.410 88.226 3.965   0.269  -2.054 H11  TF3 34 
TF3 H13  H13  H  0 1 N N N 41.689 32.380 85.855 5.494   -1.668 2.208  H13  TF3 35 
TF3 H14  H14  H  0 1 N N N 42.161 36.534 86.950 6.367   0.225  -1.513 H14  TF3 36 
TF3 H1   H1   H  0 1 N N N 34.941 37.279 94.283 -6.706  -0.025 -1.198 H1   TF3 37 
TF3 H161 1H16 H  0 0 N N N 34.171 35.795 96.749 -6.642  -1.977 0.843  H161 TF3 38 
TF3 H162 2H16 H  0 0 N N N 35.119 37.314 96.668 -6.867  -0.381 1.599  H162 TF3 39 
TF3 H17  H17  H  0 1 N N N 44.072 35.270 86.028 7.692   -1.218 1.686  H17  TF3 40 
TF3 H181 1H18 H  0 0 N N N 36.973 35.986 95.564 -8.847  0.022  0.162  H181 TF3 41 
TF3 H182 2H18 H  0 0 N N N 36.036 34.485 95.984 -8.622  -1.574 -0.594 H182 TF3 42 
TF3 H191 1H19 H  0 0 N N N 43.514 32.456 85.925 9.357   -1.589 -0.114 H191 TF3 43 
TF3 H192 2H19 H  0 0 N N N 45.090 33.317 85.968 7.905   -2.586 -0.371 H192 TF3 44 
TF3 H193 3H19 H  0 0 N N N 44.302 32.965 84.393 8.149   -1.106 -1.330 H193 TF3 45 
TF3 H201 1H20 H  0 0 N N N 42.118 34.698 83.761 7.950   1.134  -0.242 H201 TF3 46 
TF3 H202 2H20 H  0 0 N N N 43.876 34.832 83.414 7.563   1.250  1.492  H202 TF3 47 
TF3 H203 3H20 H  0 0 N N N 42.997 36.216 84.148 9.157   0.651  0.974  H203 TF3 48 
TF3 H2N1 1H2N H  0 0 N N N 36.547 36.359 98.079 -10.214 -1.622 1.127  H2N1 TF3 49 
TF3 H2N2 2H2N H  0 0 N N N 37.843 35.543 97.513 -8.954  -2.585 1.452  H2N2 TF3 50 
# 
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 
TF3 C1  C2   DOUB Y N 1  
TF3 C1  C3   SING Y N 2  
TF3 C1  O1   SING N N 3  
TF3 C2  C4   SING Y N 4  
TF3 C2  CL1  SING N N 5  
TF3 C3  C5   DOUB Y N 6  
TF3 C3  H3   SING N N 7  
TF3 O1  C6   SING N N 8  
TF3 C4  C7   DOUB Y N 9  
TF3 C4  H4   SING N N 10 
TF3 C5  C7   SING Y N 11 
TF3 C5  H5   SING N N 12 
TF3 C6  C8   SING N N 13 
TF3 C6  H6C1 SING N N 14 
TF3 C6  H6C2 SING N N 15 
TF3 C7  C9   SING N N 16 
TF3 C8  C10  DOUB Y N 17 
TF3 C8  C11  SING Y N 18 
TF3 C9  C12  SING N N 19 
TF3 C9  H9C1 SING N N 20 
TF3 C9  H9C2 SING N N 21 
TF3 C10 C13  SING Y N 22 
TF3 C10 H10  SING N N 23 
TF3 C11 C14  DOUB Y N 24 
TF3 C11 H11  SING N N 25 
TF3 C12 N1   SING N N 26 
TF3 C12 O2   DOUB N N 27 
TF3 C13 C15  DOUB Y N 28 
TF3 C13 H13  SING N N 29 
TF3 C14 C15  SING Y N 30 
TF3 C14 H14  SING N N 31 
TF3 N1  C16  SING N N 32 
TF3 N1  H1   SING N N 33 
TF3 C15 C17  SING N N 34 
TF3 C16 C18  SING N N 35 
TF3 C16 H161 SING N N 36 
TF3 C16 H162 SING N N 37 
TF3 C17 C19  SING N N 38 
TF3 C17 C20  SING N N 39 
TF3 C17 H17  SING N N 40 
TF3 C18 N2   SING N N 41 
TF3 C18 H181 SING N N 42 
TF3 C18 H182 SING N N 43 
TF3 C19 H191 SING N N 44 
TF3 C19 H192 SING N N 45 
TF3 C19 H193 SING N N 46 
TF3 C20 H201 SING N N 47 
TF3 C20 H202 SING N N 48 
TF3 C20 H203 SING N N 49 
TF3 N2  H2N1 SING N N 50 
TF3 N2  H2N2 SING N N 51 
# 
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 
TF3 SMILES           ACDLabs              10.04 Clc2cc(ccc2OCc1ccc(cc1)C(C)C)CC(=O)NCCN                                                                                                          
TF3 InChI            InChI                1.02b InChI=1/C20H25ClN2O2/c1-14(2)17-6-3-15(4-7-17)13-25-19-8-5-16(11-18(19)21)12-20(24)23-10-9-22/h3-8,11,14H,9-10,12-13,22H2,1-2H3,(H,23,24)/f/h23H 
TF3 InChIKey         InChI                1.02b DFXJYVQAAFOZDP-MPIMZMORCZ                                                                                                                        
TF3 SMILES_CANONICAL CACTVS               3.341 CC(C)c1ccc(COc2ccc(CC(=O)NCCN)cc2Cl)cc1                                                                                                          
TF3 SMILES           CACTVS               3.341 CC(C)c1ccc(COc2ccc(CC(=O)NCCN)cc2Cl)cc1                                                                                                          
TF3 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(C)c1ccc(cc1)COc2ccc(cc2Cl)CC(=O)NCCN                                                                                                          
TF3 SMILES           "OpenEye OEToolkits" 1.5.0 CC(C)c1ccc(cc1)COc2ccc(cc2Cl)CC(=O)NCCN                                                                                                          
# 
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 
TF3 "SYSTEMATIC NAME" ACDLabs              10.04 N-(2-aminoethyl)-2-(3-chloro-4-{[4-(1-methylethyl)benzyl]oxy}phenyl)acetamide  
TF3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 N-(2-aminoethyl)-2-[3-chloro-4-[(4-propan-2-ylphenyl)methoxy]phenyl]ethanamide 
# 
