data_TTT
# 
_chem_comp.id                                    TTT 
_chem_comp.name                                  5-amino-2-methyl-N-[(1R)-1-naphthalen-1-ylethyl]benzamide 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H20 N2 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2008-08-28 
_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                        304.386 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     TTT 
_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        3E9S 
_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 
TTT C1   C1   C 0 1 N N N -29.991 21.107 29.927 -1.539 0.932  -0.223 C1   TTT 1  
TTT C3   C3   C 0 1 Y N N -28.533 21.413 29.804 -2.883 0.373  0.037  C3   TTT 2  
TTT C8   C8   C 0 1 Y N N -33.744 21.908 31.044 3.155  0.073  0.027  C8   TTT 3  
TTT C9   C9   C 0 1 Y N N -33.721 24.543 29.861 2.537  -2.630 -0.028 C9   TTT 4  
TTT C10  C10  C 0 1 Y N N -27.597 20.263 29.484 -3.921 1.209  0.448  C10  TTT 5  
TTT C11  C11  C 0 1 Y N N -34.476 23.101 31.694 4.128  -0.893 0.386  C11  TTT 6  
TTT C12  C12  C 0 1 Y N N -34.430 24.380 31.066 3.790  -2.257 0.350  C12  TTT 7  
TTT C13  C13  C 0 1 Y N N -28.017 22.725 29.980 -3.118 -0.992 -0.133 C13  TTT 8  
TTT C14  C14  C 0 1 Y N N -33.787 20.625 31.667 3.493  1.437  0.063  C14  TTT 9  
TTT C16  C16  C 0 1 N N N -28.134 18.850 29.288 -3.674 2.685  0.627  C16  TTT 10 
TTT C19  C19  C 0 1 Y N N -26.619 22.931 29.852 -4.381 -1.508 0.113  C19  TTT 11 
TTT C20  C20  C 0 1 Y N N -34.513 20.459 32.894 4.746  1.811  0.441  C20  TTT 12 
TTT C21  C21  C 0 1 Y N N -25.721 21.860 29.554 -5.407 -0.667 0.528  C21  TTT 13 
TTT C22  C22  C 0 1 Y N N -35.205 21.571 33.512 5.702  0.860  0.793  C22  TTT 14 
TTT O7   O7   O 0 1 N N N -30.323 20.589 30.985 -1.364 2.134  -0.191 O7   TTT 15 
TTT C17  C17  C 0 1 Y N N -26.213 20.534 29.371 -5.175 0.685  0.691  C17  TTT 16 
TTT N01  N01  N 0 1 N N N -26.121 24.164 30.016 -4.622 -2.874 -0.056 N01  TTT 17 
TTT N2   N2   N 0 1 N N N -30.856 21.361 28.945 -0.506 0.107  -0.491 N2   TTT 18 
TTT C6   C6   C 0 1 N N R -32.275 21.026 29.064 0.825  0.661  -0.749 C6   TTT 19 
TTT C01  C01  C 0 1 N N N -32.903 20.725 27.691 0.960  0.993  -2.236 C01  TTT 20 
TTT C5   C5   C 0 1 Y N N -33.003 22.158 29.748 1.873  -0.351 -0.363 C5   TTT 21 
TTT C18  C18  C 0 1 Y N N -35.199 22.879 32.939 5.411  -0.469 0.771  C18  TTT 22 
TTT C4   C4   C 0 1 Y N N -33.030 23.478 29.220 1.584  -1.680 -0.391 C4   TTT 23 
TTT H9   H9   H 0 1 N N N -33.701 25.521 29.403 2.280  -3.679 -0.055 H9   TTT 24 
TTT H12  H12  H 0 1 N N N -34.938 25.222 31.514 4.520  -3.004 0.621  H12  TTT 25 
TTT H13  H13  H 0 1 N N N -28.676 23.550 30.207 -2.319 -1.643 -0.455 H13  TTT 26 
TTT H14  H14  H 0 1 N N N -33.277 19.785 31.219 2.762  2.185  -0.208 H14  TTT 27 
TTT H16  H16  H 0 1 N N N -28.263 18.652 28.214 -3.755 3.187  -0.337 H16  TTT 28 
TTT H16A H16A H 0 0 N N N -27.423 18.126 29.711 -4.413 3.097  1.314  H16A TTT 29 
TTT H16B H16B H 0 0 N N N -29.104 18.753 29.798 -2.675 2.839  1.034  H16B TTT 30 
TTT H20  H20  H 0 1 N N N -34.544 19.487 33.365 5.003  2.859  0.468  H20  TTT 31 
TTT H21  H21  H 0 1 N N N -24.663 22.056 29.467 -6.390 -1.071 0.719  H21  TTT 32 
TTT H22  H22  H 0 1 N N N -35.742 21.406 34.434 6.689  1.184  1.089  H22  TTT 33 
TTT H17  H17  H 0 1 N N N -25.525 19.732 29.145 -5.977 1.335  1.009  H17  TTT 34 
TTT HN01 HN01 H 0 0 N N N -25.997 24.347 30.991 -3.906 -3.461 -0.346 HN01 TTT 35 
TTT HN0A HN0A H 0 0 N N N -25.239 24.232 29.549 -5.506 -3.235 0.116  HN0A TTT 36 
TTT HN2  HN2  H 0 1 N N N -30.526 21.792 28.105 -0.645 -0.853 -0.513 HN2  TTT 37 
TTT H6   H6   H 0 1 N N N -32.368 20.113 29.670 0.962  1.568  -0.160 H6   TTT 38 
TTT H01  H01  H 0 1 N N N -33.996 20.653 27.795 0.202  1.725  -2.515 H01  TTT 39 
TTT H01A H01A H 0 0 N N N -32.654 21.534 26.989 1.951  1.405  -2.428 H01A TTT 40 
TTT H01B H01B H 0 0 N N N -32.508 19.772 27.308 0.823  0.086  -2.825 H01B TTT 41 
TTT H18  H18  H 0 1 N N N -35.722 23.691 33.421 6.162  -1.194 1.047  H18  TTT 42 
TTT H4   H4   H 0 1 N N N -32.506 23.679 28.297 0.597  -2.003 -0.688 H4   TTT 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 
TTT C1  C3   SING N N 1  
TTT C1  O7   DOUB N N 2  
TTT C1  N2   SING N N 3  
TTT C3  C10  DOUB Y N 4  
TTT C3  C13  SING Y N 5  
TTT C8  C11  DOUB Y N 6  
TTT C8  C14  SING Y N 7  
TTT C8  C5   SING Y N 8  
TTT C9  C12  DOUB Y N 9  
TTT C9  C4   SING Y N 10 
TTT C10 C16  SING N N 11 
TTT C10 C17  SING N N 12 
TTT C11 C12  SING Y N 13 
TTT C11 C18  SING Y N 14 
TTT C13 C19  DOUB Y N 15 
TTT C14 C20  DOUB N N 16 
TTT C19 C21  SING Y N 17 
TTT C19 N01  SING N N 18 
TTT C20 C22  SING Y N 19 
TTT C21 C17  DOUB N N 20 
TTT C22 C18  DOUB N N 21 
TTT N2  C6   SING N N 22 
TTT C6  C01  SING N N 23 
TTT C6  C5   SING Y N 24 
TTT C5  C4   DOUB N N 25 
TTT C9  H9   SING Y N 26 
TTT C12 H12  SING N N 27 
TTT C13 H13  SING Y N 28 
TTT C14 H14  SING N N 29 
TTT C16 H16  SING Y N 30 
TTT C16 H16A SING N N 31 
TTT C16 H16B SING N N 32 
TTT C20 H20  SING N N 33 
TTT C21 H21  SING N N 34 
TTT C22 H22  SING N N 35 
TTT C17 H17  SING N N 36 
TTT N01 HN01 SING N N 37 
TTT N01 HN0A SING N N 38 
TTT N2  HN2  SING N N 39 
TTT C6  H6   SING N N 40 
TTT C01 H01  SING N N 41 
TTT C01 H01A SING N N 42 
TTT C01 H01B SING Y N 43 
TTT C18 H18  SING N N 44 
TTT C4  H4   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 
TTT SMILES           ACDLabs              10.04 O=C(c1cc(N)ccc1C)NC(c3c2ccccc2ccc3)C                                                                                                     
TTT InChI            InChI                1.02b InChI=1/C20H20N2O/c1-13-10-11-16(21)12-19(13)20(23)22-14(2)17-9-5-7-15-6-3-4-8-18(15)17/h3-12,14H,21H2,1-2H3,(H,22,23)/t14-/m1/s1/f/h22H 
TTT InChIKey         InChI                1.02b UVERBUNNCOKGNZ-CIFLUQPADE                                                                                                                
TTT SMILES_CANONICAL CACTVS               3.341 C[C@@H](NC(=O)c1cc(N)ccc1C)c2cccc3ccccc23                                                                                                
TTT SMILES           CACTVS               3.341 C[CH](NC(=O)c1cc(N)ccc1C)c2cccc3ccccc23                                                                                                  
TTT SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cc1ccc(cc1C(=O)N[C@H](C)c2cccc3c2cccc3)N                                                                                                 
TTT SMILES           "OpenEye OEToolkits" 1.5.0 Cc1ccc(cc1C(=O)NC(C)c2cccc3c2cccc3)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 
TTT "SYSTEMATIC NAME" ACDLabs              10.04 5-amino-2-methyl-N-[(1R)-1-naphthalen-1-ylethyl]benzamide 
TTT "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 5-amino-2-methyl-N-[(1R)-1-naphthalen-1-ylethyl]benzamide 
# 
