data_565
# 
_chem_comp.id                                    565 
_chem_comp.name                                  (3R)-4-[(3R)-3-AMINO-4-(2,4,5-TRIFLUOROPHENYL)BUTANOYL]-3-METHYL-1,4-DIAZEPAN-2-ONE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H20 F3 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                    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                        343.344 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     565 
_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        2IIV 
_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 
565 C1   C1   C 0 1 Y N N -0.240  62.678 37.246 8.702  1.095  -0.493 C1   565 1  
565 C2   C2   C 0 1 Y N N -1.452  62.502 36.431 7.341  1.249  -0.231 C2   565 2  
565 C3   C3   C 0 1 Y N N -2.697  63.274 36.711 6.435  1.188  -1.278 C3   565 3  
565 C4   C4   C 0 1 Y N N -2.722  64.252 37.853 6.856  0.977  -2.582 C4   565 4  
565 C5   C5   C 0 1 Y N N -1.532  64.415 38.647 8.218  0.823  -2.844 C5   565 5  
565 C6   C6   C 0 1 Y N N -0.308  63.639 38.346 9.140  0.882  -1.800 C6   565 6  
565 F9   F9   F 0 1 N N N -1.551  65.268 39.643 8.639  0.618  -4.099 F9   565 7  
565 F10  F10  F 0 1 N N N -1.424  61.635 35.424 6.928  1.453  1.028  F10  565 8  
565 C11  C11  C 0 1 N N N -3.885  63.052 35.830 4.962  1.355  -0.998 C11  565 9  
565 C12  C12  C 0 1 N N R -4.075  64.340 34.923 4.455  2.812  -1.064 C12  565 10 
565 C15  C15  C 0 1 N N N -5.180  63.934 34.188 3.091  3.013  -0.405 C15  565 11 
565 C16  C16  C 0 1 N N N -6.641  64.019 34.846 3.140  2.727  1.076  C16  565 12 
565 N19  N19  N 0 1 N N N -7.733  63.789 34.050 1.965  2.230  1.660  N19  565 13 
565 N20  N20  N 0 1 N N N -2.851  64.577 34.087 4.314  3.191  -2.477 N20  565 14 
565 O22  O22  O 0 1 N N N -6.718  64.284 36.034 4.190  2.938  1.686  O22  565 15 
565 C25  C25  C 0 1 N N N -7.701  63.468 32.538 0.731  1.991  0.900  C25  565 16 
565 C26  C26  C 0 1 N N N -7.648  64.803 31.995 0.652  0.544  0.409  C26  565 17 
565 C27  C27  C 0 1 N N N -8.881  65.679 32.073 0.633  -0.473 1.548  C27  565 18 
565 N28  N28  N 0 1 N N N -10.086 64.960 32.718 1.926  -0.637 2.201  N28  565 19 
565 C29  C29  C 0 1 N N N -10.265 64.180 33.876 2.595  0.299  2.965  C29  565 20 
565 C30  C30  C 0 1 N N R -9.018  63.873 34.881 1.970  1.689  3.031  C30  565 21 
565 C37  C37  C 0 1 N N N -9.547  62.625 35.571 2.621  2.602  4.069  C37  565 22 
565 O42  O42  O 0 1 N N N -11.367 63.784 34.023 3.625  0.018  3.580  O42  565 23 
565 F44  F44  F 0 1 N N N 0.699   63.814 39.061 10.447 0.733  -2.052 F44  565 24 
565 H1   H1   H 0 1 N N N 0.662   62.121 37.041 9.420  1.140  0.320  H1   565 25 
565 H4   H4   H 0 1 N N N -3.614  64.820 38.073 6.145  0.930  -3.402 H4   565 26 
565 H111 1H11 H 0 0 N N N -4.783  62.891 36.445 4.717  0.918  -0.020 H111 565 27 
565 H112 2H11 H 0 0 N N N -3.730  62.163 35.200 4.425  0.740  -1.734 H112 565 28 
565 H12  H12  H 0 1 N N N -4.216  65.298 35.444 5.193  3.486  -0.612 H12  565 29 
565 H151 1H15 H 0 0 N N N -5.014  62.875 33.942 2.764  4.053  -0.481 H151 565 30 
565 H152 2H15 H 0 0 N N N -5.222  64.652 33.355 2.320  2.379  -0.846 H152 565 31 
565 H201 1H20 H 0 0 N N N -3.110  64.630 33.123 4.824  3.981  -2.795 H201 565 32 
565 H202 2H20 H 0 0 N N N -2.420  65.436 34.363 3.573  2.777  -2.992 H202 565 33 
565 H251 1H25 H 0 0 N N N -8.587  62.909 32.204 0.690  2.661  0.037  H251 565 34 
565 H252 2H25 H 0 0 N N N -6.874  62.813 32.226 -0.127 2.241  1.534  H252 565 35 
565 H261 1H26 H 0 0 N N N -7.412  64.694 30.926 1.492  0.332  -0.264 H261 565 36 
565 H262 2H26 H 0 0 N N N -6.910  65.321 32.626 -0.269 0.433  -0.176 H262 565 37 
565 H271 1H27 H 0 0 N N N -8.640  66.564 32.680 -0.111 -0.208 2.306  H271 565 38 
565 H272 2H27 H 0 0 N N N -9.165  65.947 31.045 0.365  -1.457 1.149  H272 565 39 
565 HN28 HN28 H 0 0 N N N -10.930 65.074 32.194 2.343  -1.562 2.154  HN28 565 40 
565 H30  H30  H 0 1 N N N -8.723  64.613 35.640 0.931  1.573  3.363  H30  565 41 
565 H371 1H37 H 0 0 N N N -9.675  61.822 34.830 3.711  2.569  3.980  H371 565 42 
565 H372 2H37 H 0 0 N N N -8.832  62.302 36.342 2.295  3.637  3.929  H372 565 43 
565 H373 3H37 H 0 0 N N N -10.517 62.849 36.040 2.348  2.289  5.081  H373 565 44 
# 
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 
565 C1  C2   SING Y N 1  
565 C1  C6   DOUB Y N 2  
565 C1  H1   SING N N 3  
565 C2  F10  SING N N 4  
565 C2  C3   DOUB Y N 5  
565 C3  C11  SING N N 6  
565 C3  C4   SING Y N 7  
565 C4  C5   DOUB Y N 8  
565 C4  H4   SING N N 9  
565 C5  C6   SING Y N 10 
565 C5  F9   SING N N 11 
565 C6  F44  SING N N 12 
565 C11 C12  SING N N 13 
565 C11 H111 SING N N 14 
565 C11 H112 SING N N 15 
565 C12 N20  SING N N 16 
565 C12 C15  SING N N 17 
565 C12 H12  SING N N 18 
565 C15 C16  SING N N 19 
565 C15 H151 SING N N 20 
565 C15 H152 SING N N 21 
565 C16 N19  SING N N 22 
565 C16 O22  DOUB N N 23 
565 N19 C25  SING N N 24 
565 N19 C30  SING N N 25 
565 N20 H201 SING N N 26 
565 N20 H202 SING N N 27 
565 C25 C26  SING N N 28 
565 C25 H251 SING N N 29 
565 C25 H252 SING N N 30 
565 C26 C27  SING N N 31 
565 C26 H261 SING N N 32 
565 C26 H262 SING N N 33 
565 C27 N28  SING N N 34 
565 C27 H271 SING N N 35 
565 C27 H272 SING N N 36 
565 N28 C29  SING N N 37 
565 N28 HN28 SING N N 38 
565 C29 O42  DOUB N N 39 
565 C29 C30  SING N N 40 
565 C30 C37  SING N N 41 
565 C30 H30  SING N N 42 
565 C37 H371 SING N N 43 
565 C37 H372 SING N N 44 
565 C37 H373 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 
565 SMILES           ACDLabs              10.04 O=C(N1C(C(=O)NCCC1)C)CC(N)Cc2cc(F)c(F)cc2F                                                                                                         
565 InChI            InChI                1.02b InChI=1/C16H20F3N3O2/c1-9-16(24)21-3-2-4-22(9)15(23)7-11(20)5-10-6-13(18)14(19)8-12(10)17/h6,8-9,11H,2-5,7,20H2,1H3,(H,21,24)/t9-,11-/m1/s1/f/h21H 
565 InChIKey         InChI                1.02b SWKGZJAAGSVROJ-BYRWVEJZDE                                                                                                                          
565 SMILES_CANONICAL CACTVS               3.341 C[C@H]1N(CCCNC1=O)C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F                                                                                                   
565 SMILES           CACTVS               3.341 C[CH]1N(CCCNC1=O)C(=O)C[CH](N)Cc2cc(F)c(F)cc2F                                                                                                     
565 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[C@@H]1C(=O)NCCCN1C(=O)C[C@@H](Cc2cc(c(cc2F)F)F)N                                                                                                 
565 SMILES           "OpenEye OEToolkits" 1.5.0 CC1C(=O)NCCCN1C(=O)CC(Cc2cc(c(cc2F)F)F)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 
565 "SYSTEMATIC NAME" ACDLabs              10.04 (3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-methyl-1,4-diazepan-2-one 
565 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-methyl-1,4-diazepan-2-one 
# 
