data_872
# 
_chem_comp.id                                    872 
_chem_comp.name                                  "(3R)-4-[(3R)-3-AMINO-4-(2,4,5-TRIFLUOROPHENYL)BUTANOYL]-3-(2,2,2-TRIFLUOROETHYL)-1,4-DIAZEPAN-2-ONE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H19 F6 N3 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2006-10-02 
_chem_comp.pdbx_modified_date                    2011-06-04 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        411.342 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     872 
_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        2IIT 
_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 
872 C1   C1   C 0 1 Y N N -0.184  62.461 37.330 3.394 1.699  -5.460 C1   872 1  
872 C2   C2   C 0 1 Y N N -1.359  62.363 36.500 3.241 2.712  -4.514 C2   872 2  
872 C3   C3   C 0 1 Y N N -2.548  63.178 36.748 4.308 3.043  -3.694 C3   872 3  
872 C4   C4   C 0 1 Y N N -2.536  64.076 37.842 5.524 2.387  -3.795 C4   872 4  
872 C5   C5   C 0 1 Y N N -1.392  64.173 38.654 5.678 1.373  -4.741 C5   872 5  
872 C6   C6   C 0 1 Y N N -0.239  63.390 38.416 4.613 1.029  -5.574 C6   872 6  
872 F9   F9   F 0 1 N N N -1.415  65.012 39.650 6.848 0.731  -4.850 F9   872 7  
872 F10  F10  F 0 1 N N N -1.342  61.507 35.477 2.066 3.350  -4.412 F10  872 8  
872 C11  C11  C 0 1 N N N -3.758  63.096 35.894 4.145 4.139  -2.669 C11  872 9  
872 C12  C12  C 0 1 N N R -3.997  64.331 34.919 4.366 3.691  -1.207 C12  872 10 
872 C15  C15  C 0 1 N N N -5.109  63.863 34.002 3.345 2.660  -0.727 C15  872 11 
872 C16  C16  C 0 1 N N N -6.541  63.736 34.662 3.543 2.316  0.730  C16  872 12 
872 N19  N19  N 0 1 N N N -7.619  63.265 33.860 2.400 1.933  1.446  N19  872 13 
872 N20  N20  N 0 1 N N N -2.947  64.409 34.259 4.237 4.867  -0.337 N20  872 14 
872 O22  O22  O 0 1 N N N -6.683  64.043 35.854 4.678 2.386  1.206  O22  872 15 
872 C25  C25  C 0 1 N N N -7.704  63.642 32.395 1.254 1.256  0.826  C25  872 16 
872 C26  C26  C 0 1 N N N -8.418  64.983 32.212 1.377 -0.265 0.942  C26  872 17 
872 C27  C27  C 0 1 N N N -9.830  64.954 32.829 1.406 -0.753 2.389  C27  872 18 
872 N28  N28  N 0 1 N N N -9.947  64.176 34.064 2.664 -0.476 3.070  N28  872 19 
872 C29  C29  C 0 1 N N N -10.051 63.040 34.708 3.167 0.764  3.415  C29  872 20 
872 C30  C30  C 0 1 N N N -8.614  62.410 34.619 2.380 1.973  2.920  C30  872 21 
872 C37  C37  C 0 1 N N N -8.597  61.017 35.353 2.850 3.296  3.523  C37  872 22 
872 O39  O39  O 0 1 N N N -10.949 62.457 35.284 4.179 0.884  4.106  O39  872 23 
872 F41  F41  F 0 1 N N N 0.795   63.522 39.200 4.760 0.056  -6.482 F41  872 24 
872 C42  C42  C 0 1 N N N -7.712  60.887 36.581 2.018 4.443  3.030  C42  872 25 
872 F45  F45  F 0 1 N N N -7.996  59.744 37.158 2.071 4.566  1.686  F45  872 26 
872 F46  F46  F 0 1 N N N -7.951  61.859 37.463 2.482 5.595  3.564  F46  872 27 
872 F47  F47  F 0 1 N N N -6.426  60.911 36.267 0.722 4.320  3.389  F47  872 28 
872 H1   H1   H 0 1 N N N 0.695   61.862 37.141 2.565 1.431  -6.108 H1   872 29 
872 H4   H4   H 0 1 N N N -3.403  64.685 38.052 6.360 2.648  -3.151 H4   872 30 
872 H111 1H11 H 0 0 N N N -4.630  63.029 36.562 3.154 4.601  -2.772 H111 872 31 
872 H112 2H11 H 0 0 N N N -3.614  62.220 35.245 4.864 4.930  -2.929 H112 872 32 
872 H12  H12  H 0 1 N N N -4.241  65.286 35.408 5.382 3.298  -1.086 H12  872 33 
872 H151 1H15 H 0 0 N N N -4.830  62.867 33.629 2.327 3.053  -0.788 H151 872 34 
872 H152 2H15 H 0 0 N N N -5.203  64.635 33.224 3.388 1.733  -1.301 H152 872 35 
872 H201 1H20 H 0 0 N N N -3.167  64.430 33.284 4.937 5.009  0.353  H201 872 36 
872 H202 2H20 H 0 0 N N N -2.458  65.245 34.508 3.367 5.346  -0.336 H202 872 37 
872 H251 1H25 H 0 0 N N N -8.265  62.863 31.858 1.190 1.527  -0.232 H251 872 38 
872 H252 2H25 H 0 0 N N N -6.683  63.732 31.997 0.333 1.616  1.299  H252 872 39 
872 H261 1H26 H 0 0 N N N -7.830  65.770 32.707 2.278 -0.607 0.418  H261 872 40 
872 H262 2H26 H 0 0 N N N -8.513  65.183 31.134 0.515 -0.716 0.437  H262 872 41 
872 H271 1H27 H 0 0 N N N -10.116 65.991 33.059 0.588 -0.316 2.972  H271 872 42 
872 H272 2H27 H 0 0 N N N -10.483 64.466 32.090 1.282 -1.841 2.405  H272 872 43 
872 HN28 HN28 H 0 0 N N N -9.948  64.867 34.787 3.189 -1.281 3.397  HN28 872 44 
872 H30  H30  H 0 1 N N N -7.572  62.071 34.526 1.343 1.858  3.257  H30  872 45 
872 H371 1H37 H 0 0 N N N -9.628  60.813 35.678 3.892 3.429  3.249  H371 872 46 
872 H372 2H37 H 0 0 N N N -8.177  60.312 34.621 2.783 3.206  4.603  H372 872 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 
872 C1  C2   SING Y N 1  
872 C1  C6   DOUB Y N 2  
872 C1  H1   SING N N 3  
872 C2  F10  SING N N 4  
872 C2  C3   DOUB Y N 5  
872 C3  C11  SING N N 6  
872 C3  C4   SING Y N 7  
872 C4  C5   DOUB Y N 8  
872 C4  H4   SING N N 9  
872 C5  C6   SING Y N 10 
872 C5  F9   SING N N 11 
872 C6  F41  SING N N 12 
872 C11 C12  SING N N 13 
872 C11 H111 SING N N 14 
872 C11 H112 SING N N 15 
872 C12 C15  SING N N 16 
872 C12 N20  SING N N 17 
872 C12 H12  SING N N 18 
872 C15 C16  SING N N 19 
872 C15 H151 SING N N 20 
872 C15 H152 SING N N 21 
872 C16 N19  SING N N 22 
872 C16 O22  DOUB N N 23 
872 N19 C25  SING N N 24 
872 N19 C30  SING N N 25 
872 N20 H201 SING N N 26 
872 N20 H202 SING N N 27 
872 C25 C26  SING N N 28 
872 C25 H251 SING N N 29 
872 C25 H252 SING N N 30 
872 C26 C27  SING N N 31 
872 C26 H261 SING N N 32 
872 C26 H262 SING N N 33 
872 C27 N28  SING N N 34 
872 C27 H271 SING N N 35 
872 C27 H272 SING N N 36 
872 N28 C29  SING N N 37 
872 N28 HN28 SING N N 38 
872 C29 C30  SING N N 39 
872 C29 O39  DOUB N N 40 
872 C30 C37  SING N N 41 
872 C30 H30  SING N N 42 
872 C37 C42  SING N N 43 
872 C37 H371 SING N N 44 
872 C37 H372 SING N N 45 
872 C42 F47  SING N N 46 
872 C42 F45  SING N N 47 
872 C42 F46  SING N N 48 
# 
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 
872 SMILES           ACDLabs              10.04 "O=C(N1C(C(=O)NCCC1)CC(F)(F)F)CC(N)Cc2cc(F)c(F)cc2F"                                                                                                        
872 SMILES_CANONICAL CACTVS               3.341 "N[C@@H](CC(=O)N1CCCNC(=O)[C@H]1CC(F)(F)F)Cc2cc(F)c(F)cc2F"                                                                                                 
872 SMILES           CACTVS               3.341 "N[CH](CC(=O)N1CCCNC(=O)[CH]1CC(F)(F)F)Cc2cc(F)c(F)cc2F"                                                                                                    
872 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1c(c(cc(c1F)F)F)C[C@H](CC(=O)N2CCCNC(=O)C2CC(F)(F)F)N"                                                                                                    
872 SMILES           "OpenEye OEToolkits" 1.5.0 "c1c(c(cc(c1F)F)F)CC(CC(=O)N2CCCNC(=O)C2CC(F)(F)F)N"                                                                                                        
872 InChI            InChI                1.03  "InChI=1S/C17H19F6N3O2/c18-11-7-13(20)12(19)5-9(11)4-10(24)6-15(27)26-3-1-2-25-16(28)14(26)8-17(21,22)23/h5,7,10,14H,1-4,6,8,24H2,(H,25,28)/t10-,14?/m1/s1" 
872 InChIKey         InChI                1.03  RMDAPSXWBVPVOG-IAPIXIRKSA-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 
872 "SYSTEMATIC NAME" ACDLabs              10.04 "(3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(2,2,2-trifluoroethyl)-1,4-diazepan-2-one" 
872 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(2,2,2-trifluoroethyl)-1,4-diazepan-2-one"      
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
872 "Create component"  2006-10-02 RCSB 
872 "Modify descriptor" 2011-06-04 RCSB 
# 
