data_0NF
# 
_chem_comp.id                                    0NF 
_chem_comp.name                                  "(2S)-N-[3-(2-aminopropan-2-yl)-5-(trifluoromethyl)phenyl]-7-[(7-oxo-5,6,7,8-tetrahydro-1,8-naphthyridin-4-yl)oxy]-1,2,3,4-tetrahydronaphthalene-2-carboxamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C29 H29 F3 N4 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2011-02-04 
_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                        538.561 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     0NF 
_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        3Q96 
_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 
0NF C4   C4   C 0 1 Y N N 21.241 -8.727  -11.292 6.804  0.701  -0.012 C4   0NF 1  
0NF C5   C5   C 0 1 Y N N 22.368 -7.984  -10.929 5.709  -0.149 -0.090 C5   0NF 2  
0NF C6   C6   C 0 1 Y N N 23.518 -8.628  -10.467 5.476  -0.817 -1.293 C6   0NF 3  
0NF C8   C8   C 0 1 N N N 18.957 -10.374 -11.697 9.222  2.090  0.144  C8   0NF 4  
0NF C10  C10  C 0 1 N N N 19.969 -8.027  -11.803 7.101  1.445  1.262  C10  0NF 5  
0NF C13  C13  C 0 1 Y N N 24.177 -5.359  -11.743 4.016  -2.538 0.851  C13  0NF 6  
0NF C15  C15  C 0 1 Y N N 25.341 -3.974  -10.130 1.654  -2.862 0.542  C15  0NF 7  
0NF C17  C17  C 0 1 Y N N 23.427 -5.275  -9.448  2.552  -0.649 0.665  C17  0NF 8  
0NF C20  C20  C 0 1 N N S 25.615 -2.794  -7.480  -0.998 -1.888 0.608  C20  0NF 9  
0NF C21  C21  C 0 1 N N N 24.549 -3.889  -7.678  0.107  -0.872 0.326  C21  0NF 10 
0NF C22  C22  C 0 1 N N N 26.059 -2.752  -6.019  -2.330 -1.316 0.197  C22  0NF 11 
0NF C26  C26  C 0 1 Y N N 27.082 -2.165  -3.405  -5.089 -0.589 0.181  C26  0NF 12 
0NF C28  C28  C 0 1 Y N N 27.550 -0.454  -1.768  -6.581 1.252  -0.164 C28  0NF 13 
0NF N33  N33  N 0 1 N N N 26.100 2.263   -1.372  -6.876 3.908  -0.910 N33  0NF 14 
0NF C32  C32  C 0 1 N N N 27.250 2.016   -2.250  -5.815 3.624  0.066  C32  0NF 15 
0NF C38  C38  C 0 1 N N N 28.530 2.289   -1.454  -4.535 4.354  -0.345 C38  0NF 16 
0NF C39  C39  C 0 1 N N N 27.169 2.948   -3.464  -6.254 4.103  1.451  C39  0NF 17 
0NF C29  C29  C 0 1 Y N N 27.191 0.535   -2.678  -5.556 2.139  0.107  C29  0NF 18 
0NF C30  C30  C 0 1 Y N N 26.767 0.152   -3.954  -4.295 1.668  0.416  C30  0NF 19 
0NF C27  C27  C 0 1 Y N N 27.498 -1.792  -2.137  -6.347 -0.111 -0.127 C27  0NF 20 
0NF C34  C34  C 0 1 N N N 27.888 -2.871  -1.149  -7.467 -1.075 -0.424 C34  0NF 21 
0NF F37  F37  F 0 1 N N N 28.263 -2.292  -0.009  -6.991 -2.387 -0.326 F37  0NF 22 
0NF F35  F35  F 0 1 N N N 26.827 -3.661  -0.956  -8.502 -0.885 0.497  F35  0NF 23 
0NF F36  F36  F 0 1 N N N 28.904 -3.572  -1.652  -7.946 -0.849 -1.719 F36  0NF 24 
0NF C25  C25  C 0 1 Y N N 26.714 -1.195  -4.326  -4.057 0.300  0.454  C25  0NF 25 
0NF N24  N24  N 0 1 N N N 26.311 -1.520  -5.561  -2.781 -0.181 0.767  N24  0NF 26 
0NF O23  O23  O 0 1 N N N 26.172 -3.792  -5.372  -2.996 -1.876 -0.648 O23  0NF 27 
0NF C19  C19  C 0 1 N N N 26.846 -3.028  -8.363  -0.708 -3.156 -0.203 C19  0NF 28 
0NF C18  C18  C 0 1 N N N 26.483 -3.000  -9.848  0.518  -3.842 0.396  C18  0NF 29 
0NF C16  C16  C 0 1 Y N N 24.452 -4.378  -9.131  1.464  -1.499 0.517  C16  0NF 30 
0NF C14  C14  C 0 1 Y N N 25.199 -4.467  -11.427 2.934  -3.378 0.707  C14  0NF 31 
0NF C12  C12  C 0 1 Y N N 23.295 -5.777  -10.745 3.827  -1.163 0.831  C12  0NF 32 
0NF O11  O11  O 0 1 N N N 22.273 -6.630  -11.049 4.887  -0.325 0.976  O11  0NF 33 
0NF C1   C1   C 0 1 Y N N 23.529 -10.016 -10.380 6.334  -0.611 -2.352 C1   0NF 34 
0NF N2   N2   N 0 1 Y N N 22.458 -10.711 -10.727 7.367  0.204  -2.243 N2   0NF 35 
0NF C3   C3   C 0 1 Y N N 21.336 -10.117 -11.174 7.628  0.855  -1.118 C3   0NF 36 
0NF C9   C9   C 0 1 N N N 18.706 -8.859  -11.575 8.615  1.591  1.427  C9   0NF 37 
0NF O31  O31  O 0 1 N N N 18.015 -11.122 -11.967 10.172 2.843  0.185  O31  0NF 38 
0NF N7   N7   N 0 1 N N N 20.243 -10.923 -11.509 8.729  1.708  -1.046 N7   0NF 39 
0NF H6   H6   H 0 1 N N N 24.388 -8.055  -10.181 4.635  -1.486 -1.392 H6   0NF 40 
0NF H10  H10  H 0 1 N N N 19.858 -7.073  -11.267 6.643  2.434  1.221  H10  0NF 41 
0NF H10A H10A H 0 0 N N N 20.079 -7.851  -12.883 6.695  0.892  2.109  H10A 0NF 42 
0NF H13  H13  H 0 1 N N N 24.068 -5.725  -12.753 5.007  -2.947 0.982  H13  0NF 43 
0NF H17  H17  H 0 1 N N N 22.730 -5.583  -8.682  2.403  0.420  0.650  H17  0NF 44 
0NF H20  H20  H 0 1 N N N 25.155 -1.837  -7.768  -1.014 -2.127 1.671  H20  0NF 45 
0NF H21  H21  H 0 1 N N N 24.813 -4.747  -7.042  0.016  -0.518 -0.701 H21  0NF 46 
0NF H21A H21A H 0 0 N N N 23.572 -3.476  -7.387  0.002  -0.028 1.007  H21A 0NF 47 
0NF H26  H26  H 0 1 N N N 27.044 -3.210  -3.676  -4.908 -1.653 0.214  H26  0NF 48 
0NF H28  H28  H 0 1 N N N 27.870 -0.181  -0.773  -7.566 1.623  -0.406 H28  0NF 49 
0NF HN33 HN33 H 0 0 N N N 25.253 2.090   -1.875  -7.733 3.437  -0.660 HN33 0NF 50 
0NF HN3A HN3A H 0 0 N N N 26.148 1.654   -0.580  -7.024 4.902  -1.003 HN3A 0NF 51 
0NF H38  H38  H 0 1 N N N 29.406 2.110   -2.095  -4.723 5.427  -0.375 H38  0NF 52 
0NF H38A H38A H 0 0 N N N 28.533 3.335   -1.113  -3.748 4.142  0.378  H38A 0NF 53 
0NF H38B H38B H 0 0 N N N 28.570 1.619   -0.583  -4.223 4.012  -1.332 H38B 0NF 54 
0NF H39  H39  H 0 1 N N N 28.029 2.766   -4.125  -7.166 3.583  1.744  H39  0NF 55 
0NF H39A H39A H 0 0 N N N 26.237 2.753   -4.014  -5.467 3.892  2.174  H39A 0NF 56 
0NF H39B H39B H 0 0 N N N 27.183 3.994   -3.124  -6.442 5.176  1.421  H39B 0NF 57 
0NF H30  H30  H 0 1 N N N 26.475 0.910   -4.665  -3.495 2.362  0.627  H30  0NF 58 
0NF HN24 HN24 H 0 0 N N N 26.186 -0.766  -6.206  -2.221 0.302  1.395  HN24 0NF 59 
0NF H19  H19  H 0 1 N N N 27.582 -2.235  -8.163  -1.565 -3.828 -0.153 H19  0NF 60 
0NF H19A H19A H 0 0 N N N 27.274 -4.012  -8.121  -0.510 -2.890 -1.242 H19A 0NF 61 
0NF H18  H18  H 0 1 N N N 27.362 -3.291  -10.441 0.828  -4.658 -0.257 H18  0NF 62 
0NF H18A H18A H 0 0 N N N 26.169 -1.983  -10.125 0.262  -4.244 1.376  H18A 0NF 63 
0NF H14  H14  H 0 1 N N N 25.890 -4.153  -12.196 3.081  -4.448 0.722  H14  0NF 64 
0NF H1   H1   H 0 1 N N N 24.413 -10.527 -10.029 6.159  -1.125 -3.285 H1   0NF 65 
0NF H9   H9   H 0 1 N N N 17.960 -8.570  -12.330 9.049  0.624  1.682  H9   0NF 66 
0NF H9A  H9A  H 0 1 N N N 18.332 -8.650  -10.562 8.822  2.302  2.227  H9A  0NF 67 
0NF HN7  HN7  H 0 1 N N N 20.376 -11.908 -11.617 9.140  2.030  -1.863 HN7  0NF 68 
# 
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 
0NF C4  C5   DOUB Y N 1  
0NF C4  C10  SING N N 2  
0NF C4  C3   SING Y N 3  
0NF C5  C6   SING Y N 4  
0NF C5  O11  SING N N 5  
0NF C6  C1   DOUB Y N 6  
0NF C8  C9   SING N N 7  
0NF C8  O31  DOUB N N 8  
0NF C8  N7   SING N N 9  
0NF C10 C9   SING N N 10 
0NF C13 C14  DOUB Y N 11 
0NF C13 C12  SING Y N 12 
0NF C15 C18  SING N N 13 
0NF C15 C16  DOUB Y N 14 
0NF C15 C14  SING Y N 15 
0NF C17 C16  SING Y N 16 
0NF C17 C12  DOUB Y N 17 
0NF C20 C21  SING N N 18 
0NF C20 C22  SING N N 19 
0NF C20 C19  SING N N 20 
0NF C21 C16  SING N N 21 
0NF C22 N24  SING N N 22 
0NF C22 O23  DOUB N N 23 
0NF C26 C27  DOUB Y N 24 
0NF C26 C25  SING Y N 25 
0NF C28 C29  DOUB Y N 26 
0NF C28 C27  SING Y N 27 
0NF N33 C32  SING N N 28 
0NF C32 C38  SING N N 29 
0NF C32 C39  SING N N 30 
0NF C32 C29  SING N N 31 
0NF C29 C30  SING Y N 32 
0NF C30 C25  DOUB Y N 33 
0NF C27 C34  SING N N 34 
0NF C34 F37  SING N N 35 
0NF C34 F35  SING N N 36 
0NF C34 F36  SING N N 37 
0NF C25 N24  SING N N 38 
0NF C19 C18  SING N N 39 
0NF C12 O11  SING N N 40 
0NF C1  N2   SING Y N 41 
0NF N2  C3   DOUB Y N 42 
0NF C3  N7   SING N N 43 
0NF C6  H6   SING N N 44 
0NF C10 H10  SING N N 45 
0NF C10 H10A SING N N 46 
0NF C13 H13  SING N N 47 
0NF C17 H17  SING N N 48 
0NF C20 H20  SING N N 49 
0NF C21 H21  SING N N 50 
0NF C21 H21A SING N N 51 
0NF C26 H26  SING N N 52 
0NF C28 H28  SING N N 53 
0NF N33 HN33 SING N N 54 
0NF N33 HN3A SING N N 55 
0NF C38 H38  SING N N 56 
0NF C38 H38A SING N N 57 
0NF C38 H38B SING N N 58 
0NF C39 H39  SING N N 59 
0NF C39 H39A SING N N 60 
0NF C39 H39B SING N N 61 
0NF C30 H30  SING N N 62 
0NF N24 HN24 SING N N 63 
0NF C19 H19  SING N N 64 
0NF C19 H19A SING N N 65 
0NF C18 H18  SING N N 66 
0NF C18 H18A SING N N 67 
0NF C14 H14  SING N N 68 
0NF C1  H1   SING N N 69 
0NF C9  H9   SING N N 70 
0NF C9  H9A  SING N N 71 
0NF N7  HN7  SING N N 72 
# 
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 
0NF SMILES           ACDLabs              12.01 "FC(F)(F)c1cc(cc(c1)NC(=O)C5Cc4cc(Oc2ccnc3c2CCC(=O)N3)ccc4CC5)C(N)(C)C" 
0NF SMILES_CANONICAL CACTVS               3.370 "CC(C)(N)c1cc(NC(=O)[C@H]2CCc3ccc(Oc4ccnc5NC(=O)CCc45)cc3C2)cc(c1)C(F)(F)F" 
0NF SMILES           CACTVS               3.370 "CC(C)(N)c1cc(NC(=O)[CH]2CCc3ccc(Oc4ccnc5NC(=O)CCc45)cc3C2)cc(c1)C(F)(F)F" 
0NF SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CC(C)(c1cc(cc(c1)NC(=O)[C@H]2CCc3ccc(cc3C2)Oc4ccnc5c4CCC(=O)N5)C(F)(F)F)N" 
0NF SMILES           "OpenEye OEToolkits" 1.7.0 "CC(C)(c1cc(cc(c1)NC(=O)C2CCc3ccc(cc3C2)Oc4ccnc5c4CCC(=O)N5)C(F)(F)F)N" 
0NF InChI            InChI                1.03  
"InChI=1S/C29H29F3N4O3/c1-28(2,33)19-13-20(29(30,31)32)15-21(14-19)35-27(38)17-4-3-16-5-6-22(12-18(16)11-17)39-24-9-10-34-26-23(24)7-8-25(37)36-26/h5-6,9-10,12-15,17H,3-4,7-8,11,33H2,1-2H3,(H,35,38)(H,34,36,37)/t17-/m0/s1" 
0NF InChIKey         InChI                1.03  NHVJQLRLGGPUJY-KRWDZBQOSA-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 
0NF "SYSTEMATIC NAME" ACDLabs              12.01 "(2S)-N-[3-(2-aminopropan-2-yl)-5-(trifluoromethyl)phenyl]-7-[(7-oxo-5,6,7,8-tetrahydro-1,8-naphthyridin-4-yl)oxy]-1,2,3,4-tetrahydronaphthalene-2-carboxamide" 
0NF "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "(2S)-N-[3-(2-azanylpropan-2-yl)-5-(trifluoromethyl)phenyl]-7-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1,2,3,4-tetrahydronaphthalene-2-carboxamide"    
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
0NF "Create component"     2011-02-04 RCSB 
0NF "Modify aromatic_flag" 2011-06-04 RCSB 
0NF "Modify descriptor"    2011-06-04 RCSB 
# 
