data_I02
# 
_chem_comp.id                                    I02 
_chem_comp.name                                  3-{5-[(1R)-1-AMINO-1-METHYL-2-PHENYLETHYL]-1,3,4-OXADIAZOL-2-YL}-N-[(1R)-1-(4-FLUOROPHENYL)ETHYL]-5-[METHYL(METHYLSULFONYL)AMINO]BENZAMIDE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C28 H30 F N5 O4 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2006-10-25 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        551.632 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     I02 
_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                  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 
I02 C1   C1   C 0 1 Y N N 32.225 44.648 6.230  -3.498  -8.305  4.655  C1   I02 1  
I02 C2   C2   C 0 1 Y N N 32.496 45.621 5.150  -2.209  -8.655  4.292  C2   I02 2  
I02 C3   C3   C 0 1 Y N N 32.375 47.064 5.295  -1.209  -7.707  4.164  C3   I02 3  
I02 C4   C4   C 0 1 Y N N 32.010 47.583 6.581  -1.507  -6.366  4.406  C4   I02 4  
I02 C5   C5   C 0 1 Y N N 31.767 46.624 7.634  -2.800  -5.994  4.773  C5   I02 5  
I02 C6   C6   C 0 1 Y N N 31.846 45.180 7.505  -3.795  -6.964  4.898  C6   I02 6  
I02 C7   C7   C 0 1 N N R 32.907 45.206 3.792  -1.886  -10.110 4.030  C7   I02 7  
I02 N1   N1   N 0 1 N N N 31.857 44.458 3.117  -3.007  -10.801 3.434  N1   I02 8  
I02 C8   C8   C 0 1 N N N 31.164 44.915 2.036  -3.232  -10.863 2.054  C8   I02 9  
I02 C9   C9   C 0 1 Y N N 30.139 43.995 1.519  -4.420  -11.577 1.610  C9   I02 10 
I02 C10  C10  C 0 1 Y N N 30.330 42.578 1.508  -5.027  -11.238 0.401  C10  I02 11 
I02 C11  C11  C 0 1 Y N N 29.309 41.696 1.044  -6.170  -11.920 -0.031 C11  I02 12 
I02 C12  C12  C 0 1 Y N N 28.070 42.211 0.589  -6.698  -12.945 0.762  C12  I02 13 
I02 C13  C13  C 0 1 Y N N 27.838 43.631 0.582  -6.091  -13.283 1.971  C13  I02 14 
I02 C14  C14  C 0 1 Y N N 28.895 44.518 1.030  -4.952  -12.600 2.396  C14  I02 15 
I02 N2   N2   N 0 1 N N N 26.578 44.058 0.213  -6.636  -14.330 2.776  N2   I02 16 
I02 S1   S1   S 0 1 N N N 25.794 45.194 1.046  -7.119  -13.927 4.383  S1   I02 17 
I02 C15  C15  C 0 1 N N N 26.149 46.801 0.319  -5.617  -14.234 5.289  C15  I02 18 
I02 C16  C16  C 0 1 N N N 25.956 43.594 -1.043 -6.136  -15.714 2.534  C16  I02 19 
I02 O1   O1   O 0 1 N N N 31.360 46.020 1.528  -2.476  -10.322 1.228  O1   I02 20 
I02 O2   O2   O 0 1 N N N 26.334 45.218 2.367  -8.096  -14.894 4.851  O2   I02 21 
I02 O3   O3   O 0 1 N N N 24.401 44.889 0.877  -7.399  -12.507 4.475  O3   I02 22 
I02 C17  C17  C 0 1 N N N 34.193 44.340 3.848  -1.424  -10.845 5.287  C17  I02 23 
I02 F1   F1   F 0 1 N N N 31.454 47.126 8.835  -3.086  -4.707  5.005  F1   I02 24 
I02 C20  C20  C 0 1 N N R 31.446 37.765 2.743  -6.691  -9.478  -4.071 C20  I02 25 
I02 N3   N3   N 0 1 N N N 31.404 38.506 4.015  -5.382  -9.717  -4.675 N3   I02 26 
I02 C21  C21  C 0 1 N N N 30.960 36.327 2.970  -7.703  -9.520  -5.239 C21  I02 27 
I02 C22  C22  C 0 1 N N N 32.842 37.765 2.102  -6.722  -8.048  -3.451 C22  I02 28 
I02 C23  C23  C 0 1 Y N N 34.406 41.655 0.899  -10.473 -6.822  -1.792 C23  I02 29 
I02 C24  C24  C 0 1 Y N N 33.614 40.897 -0.057 -9.538  -7.479  -0.992 C24  I02 30 
I02 C25  C25  C 0 1 Y N N 33.103 39.601 0.335  -8.316  -7.878  -1.533 C25  I02 31 
I02 C26  C26  C 0 1 Y N N 33.403 39.109 1.687  -8.049  -7.614  -2.864 C26  I02 32 
I02 C27  C27  C 0 1 Y N N 34.208 39.870 2.639  -8.964  -6.964  -3.673 C27  I02 33 
I02 C28  C28  C 0 1 Y N N 34.713 41.172 2.239  -10.186 -6.564  -3.132 C28  I02 34 
I02 N35  N35  N 0 1 Y N N 29.665 38.162 0.841  -8.007  -11.359 -3.038 N35  I02 35 
I02 N4   N4   N 0 1 Y N N 29.119 39.239 0.416  -7.856  -12.070 -1.862 N4   I02 36 
I02 C29  C29  C 0 1 Y N N 29.597 40.292 1.137  -6.795  -11.571 -1.273 C29  I02 37 
I02 O4   O4   O 0 1 Y N N 30.402 39.789 2.029  -6.208  -10.561 -1.973 O4   I02 38 
I02 C30  C30  C 0 1 Y N N 30.479 38.487 1.863  -7.039  -10.538 -3.013 C30  I02 39 
I02 H1   H1   H 0 1 N N N 32.309 43.584 6.065  -4.279  -9.053  4.755  H1   I02 40 
I02 H3   H3   H 0 1 N N N 32.555 47.724 4.459  -0.198  -7.988  3.878  H3   I02 41 
I02 H4   H4   H 0 1 N N N 31.921 48.645 6.755  -0.732  -5.612  4.309  H4   I02 42 
I02 H6   H6   H 0 1 N N N 31.627 44.531 8.340  -4.802  -6.674  5.183  H6   I02 43 
I02 H7   H7   H 0 1 N N N 33.105 46.126 3.222  -1.077  -10.171 3.290  H7   I02 44 
I02 HN1  HN1  H 0 1 N N N 31.629 43.550 3.469  -3.689  -11.206 4.067  HN1  I02 45 
I02 H10  H10  H 0 1 N N N 31.266 42.167 1.858  -4.608  -10.439 -0.208 H10  I02 46 
I02 H12  H12  H 0 1 N N N 27.299 41.537 0.247  -7.587  -13.482 0.435  H12  I02 47 
I02 H14  H14  H 0 1 N N N 28.744 45.587 0.995  -4.479  -12.864 3.339  H14  I02 48 
I02 H151 1H15 H 0 0 N N N 26.221 47.556 1.115  -5.191  -13.273 5.584  H151 I02 49 
I02 H152 2H15 H 0 0 N N N 27.102 46.753 -0.229 -5.861  -14.830 6.170  H152 I02 50 
I02 H153 3H15 H 0 0 N N N 25.341 47.076 -0.374 -4.927  -14.775 4.640  H153 I02 51 
I02 H161 1H16 H 0 0 N N N 24.872 43.479 -0.895 -6.681  -16.425 3.161  H161 I02 52 
I02 H162 2H16 H 0 0 N N N 26.141 44.332 -1.838 -5.071  -15.778 2.772  H162 I02 53 
I02 H163 3H16 H 0 0 N N N 26.392 42.626 -1.332 -6.278  -15.989 1.485  H163 I02 54 
I02 H171 1H17 H 0 0 N N N 34.542 44.135 2.825  -2.125  -11.643 5.557  H171 I02 55 
I02 H172 2H17 H 0 0 N N N 34.975 44.881 4.401  -0.439  -11.297 5.127  H172 I02 56 
I02 H173 3H17 H 0 0 N N N 33.973 43.390 4.357  -1.333  -10.170 6.145  H173 I02 57 
I02 HN31 1HN3 H 0 0 N N N 31.394 37.859 4.778  -5.333  -10.330 -5.459 HN31 I02 58 
I02 HN32 2HN3 H 0 0 N N N 32.211 39.093 4.086  -4.574  -9.429  -4.168 HN32 I02 59 
I02 H211 1H21 H 0 0 N N N 30.844 35.821 2.000  -7.649  -10.452 -5.811 H211 I02 60 
I02 H212 2H21 H 0 0 N N N 31.696 35.784 3.581  -8.732  -9.409  -4.876 H212 I02 61 
I02 H213 3H21 H 0 0 N N N 29.992 36.346 3.492  -7.520  -8.701  -5.946 H213 I02 62 
I02 H221 1H22 H 0 0 N N N 32.781 37.146 1.195  -6.434  -7.309  -4.212 H221 I02 63 
I02 H222 2H22 H 0 0 N N N 33.522 37.393 2.883  -5.955  -7.963  -2.668 H222 I02 64 
I02 H23  H23  H 0 1 N N N 34.784 42.622 0.601  -11.425 -6.511  -1.371 H23  I02 65 
I02 H28  H28  H 0 1 N N N 35.303 41.768 2.919  -10.914 -6.053  -3.755 H28  I02 66 
I02 H27  H27  H 0 1 N N N 34.423 39.473 3.620  -8.749  -6.759  -4.718 H27  I02 67 
I02 H25  H25  H 0 1 N N N 32.515 39.009 -0.350 -7.594  -8.390  -0.902 H25  I02 68 
I02 H24  H24  H 0 1 N N N 33.411 41.294 -1.041 -9.762  -7.679  0.052  H24  I02 69 
# 
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 
I02 C1  C2   SING Y N 1  
I02 C1  C6   DOUB Y N 2  
I02 C1  H1   SING N N 3  
I02 C2  C7   SING N N 4  
I02 C2  C3   DOUB Y N 5  
I02 C3  C4   SING Y N 6  
I02 C3  H3   SING N N 7  
I02 C4  C5   DOUB Y N 8  
I02 C4  H4   SING N N 9  
I02 C5  C6   SING Y N 10 
I02 C5  F1   SING N N 11 
I02 C6  H6   SING N N 12 
I02 C7  N1   SING N N 13 
I02 C7  C17  SING N N 14 
I02 C7  H7   SING N N 15 
I02 N1  C8   SING N N 16 
I02 N1  HN1  SING N N 17 
I02 C8  C9   SING N N 18 
I02 C8  O1   DOUB N N 19 
I02 C9  C14  DOUB Y N 20 
I02 C9  C10  SING Y N 21 
I02 C10 C11  DOUB Y N 22 
I02 C10 H10  SING N N 23 
I02 C11 C12  SING Y N 24 
I02 C11 C29  SING N N 25 
I02 C12 C13  DOUB Y N 26 
I02 C12 H12  SING N N 27 
I02 C13 N2   SING N N 28 
I02 C13 C14  SING Y N 29 
I02 C14 H14  SING N N 30 
I02 N2  C16  SING N N 31 
I02 N2  S1   SING N N 32 
I02 S1  C15  SING N N 33 
I02 S1  O3   DOUB N N 34 
I02 S1  O2   DOUB N N 35 
I02 C15 H151 SING N N 36 
I02 C15 H152 SING N N 37 
I02 C15 H153 SING N N 38 
I02 C16 H161 SING N N 39 
I02 C16 H162 SING N N 40 
I02 C16 H163 SING N N 41 
I02 C17 H171 SING N N 42 
I02 C17 H172 SING N N 43 
I02 C17 H173 SING N N 44 
I02 C20 C30  SING N N 45 
I02 C20 C22  SING N N 46 
I02 C20 C21  SING N N 47 
I02 C20 N3   SING N N 48 
I02 N3  HN31 SING N N 49 
I02 N3  HN32 SING N N 50 
I02 C21 H211 SING N N 51 
I02 C21 H212 SING N N 52 
I02 C21 H213 SING N N 53 
I02 C22 C26  SING N N 54 
I02 C22 H221 SING N N 55 
I02 C22 H222 SING N N 56 
I02 C23 C28  SING Y N 57 
I02 C23 C24  DOUB Y N 58 
I02 C23 H23  SING N N 59 
I02 C24 C25  SING Y N 60 
I02 C24 H24  SING N N 61 
I02 C25 C26  DOUB Y N 62 
I02 C25 H25  SING N N 63 
I02 C26 C27  SING Y N 64 
I02 C27 C28  DOUB Y N 65 
I02 C27 H27  SING N N 66 
I02 C28 H28  SING N N 67 
I02 N35 N4   SING Y N 68 
I02 N35 C30  DOUB Y N 69 
I02 N4  C29  DOUB Y N 70 
I02 C29 O4   SING Y N 71 
I02 O4  C30  SING Y 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 
I02 SMILES           ACDLabs              10.04 Fc1ccc(cc1)C(NC(=O)c4cc(c2nnc(o2)C(N)(C)Cc3ccccc3)cc(N(C)S(=O)(=O)C)c4)C                                                                                                                              
I02 InChI            InChI                1.02b InChI=1/C28H30FN5O4S/c1-18(20-10-12-23(29)13-11-20)31-25(35)21-14-22(16-24(15-21)34(3)39(4,36)37)26-32-33-27(38-26)28(2,30)17-19-8-6-5-7-9-19/h5-16,18H,17,30H2,1-4H3,(H,31,35)/t18-,28-/m1/s1/f/h31H 
I02 InChIKey         InChI                1.02b QEJSJQVKMSAHHX-ZHNAUDDXDU                                                                                                                                                                             
I02 SMILES_CANONICAL CACTVS               3.341 C[C@@H](NC(=O)c1cc(cc(c1)c2oc(nn2)[C@](C)(N)Cc3ccccc3)N(C)[S](C)(=O)=O)c4ccc(F)cc4                                                                                                                    
I02 SMILES           CACTVS               3.341 C[CH](NC(=O)c1cc(cc(c1)c2oc(nn2)[C](C)(N)Cc3ccccc3)N(C)[S](C)(=O)=O)c4ccc(F)cc4                                                                                                                       
I02 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[C@H](c1ccc(cc1)F)NC(=O)c2cc(cc(c2)N(C)S(=O)(=O)C)c3nnc(o3)[C@@](C)(Cc4ccccc4)N                                                                                                                      
I02 SMILES           "OpenEye OEToolkits" 1.5.0 CC(c1ccc(cc1)F)NC(=O)c2cc(cc(c2)N(C)S(=O)(=O)C)c3nnc(o3)C(C)(Cc4ccccc4)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 
I02 "SYSTEMATIC NAME" ACDLabs              10.04 3-{5-[(1R)-1-amino-1-methyl-2-phenylethyl]-1,3,4-oxadiazol-2-yl}-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]benzamide 
I02 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 3-[5-[(2R)-2-amino-1-phenyl-propan-2-yl]-1,3,4-oxadiazol-2-yl]-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-(methyl-methylsulfonyl-amino)benzamide   
# 
