data_0F7
# 
_chem_comp.id                                    0F7 
_chem_comp.name                                  "N-[(benzyloxy)carbonyl]-L-isoleucyl-N-[(1R)-1-(carboxycarbonyl)-3,3-difluoropropyl]-L-leucinamide" 
_chem_comp.type                                  peptide-like 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C25 H35 F2 N3 O7" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2008-12-08 
_chem_comp.pdbx_modified_date                    2024-09-27 
_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                        527.558 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     0F7 
_chem_comp.pdbx_model_coordinates_details        "not provided" 
_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        1DY8 
_chem_comp.pdbx_subcomponent_list                "PHQ ILE LEU FKI" 
_chem_comp.pdbx_processing_site                  RCSB 
_chem_comp.pdbx_pcm                              Y 
# 
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.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_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 
0F7 C1   C1  C 0 1 N N N N N N 33.182 -44.819 3.554  4.395  0.387  0.805  C1   PHQ 1  
0F7 O1   O1  O 0 1 N N N N N N 32.289 -45.525 4.015  4.424  0.655  1.990  O1   PHQ 2  
0F7 O2   O2  O 0 1 N N N N N N 33.341 -43.531 3.985  5.526  0.037  0.165  O2   PHQ 3  
0F7 C2   C2  C 0 1 N N N N N N 32.105 -42.933 4.398  6.745  0.001  0.954  C2   PHQ 4  
0F7 C3   C3  C 0 1 Y N N N N N 32.349 -41.829 5.382  7.900  -0.408 0.076  C3   PHQ 5  
0F7 C4   C4  C 0 1 Y N N N N N 32.534 -42.095 6.748  8.634  0.554  -0.592 C4   PHQ 6  
0F7 C5   C5  C 0 1 Y N N N N N 32.767 -41.063 7.648  9.693  0.179  -1.397 C5   PHQ 7  
0F7 C6   C6  C 0 1 Y N N N N N 32.800 -39.751 7.182  10.018 -1.158 -1.535 C6   PHQ 8  
0F7 C7   C7  C 0 1 Y N N N N N 32.603 -39.469 5.834  9.284  -2.119 -0.866 C7   PHQ 9  
0F7 C8   C8  C 0 1 Y N N N N N 32.378 -40.512 4.935  8.227  -1.744 -0.057 C8   PHQ 10 
0F7 N    N1  N 0 1 N N N N N N 34.348 -45.317 3.072  3.227  0.434  0.133  N    ILE 11 
0F7 CA   C9  C 0 1 N N S N N N 34.606 -46.747 2.965  1.979  0.706  0.850  CA   ILE 12 
0F7 C    C10 C 0 1 N N N N N N 35.427 -47.278 4.167  0.858  -0.082 0.224  C    ILE 13 
0F7 O    O3  O 0 1 N N N N N N 36.626 -47.066 4.422  1.080  -0.802 -0.727 O    ILE 14 
0F7 CB   C11 C 0 1 N N S N N N 35.150 -47.109 1.623  1.660  2.200  0.768  CB   ILE 15 
0F7 CG1  C12 C 0 1 N N N N N N 34.139 -46.877 0.461  1.672  2.645  -0.696 CG1  ILE 16 
0F7 CG2  C13 C 0 1 N N N N N N 35.731 -48.494 1.604  2.710  2.990  1.551  CG2  ILE 17 
0F7 CD1  C14 C 0 1 N N N N N N 34.883 -46.607 -0.871 0.496  2.003  -1.434 CD1  ILE 18 
0F7 N1   N2  N 0 1 N N N N N N 34.667 -48.000 5.049  -0.391 0.012  0.720  N    LEU 19 
0F7 CA1  C15 C 0 1 N N S N N N 35.228 -48.510 6.313  -1.459 -0.836 0.184  CA   LEU 20 
0F7 C9   C16 C 0 1 N N N N N N 36.399 -49.418 6.009  -2.785 -0.140 0.350  C    LEU 21 
0F7 O3   O5  O 0 1 N N N N N N 36.496 -50.150 5.027  -2.878 0.819  1.087  O    LEU 22 
0F7 CB1  C17 C 0 1 N N N N N N 34.101 -49.159 7.106  -1.483 -2.166 0.941  CB   LEU 23 
0F7 CG   C18 C 0 1 N N N N N N 32.961 -48.261 7.668  -2.599 -3.050 0.382  CG   LEU 24 
0F7 CD11 C19 C 0 0 N N N N N N 31.913 -49.141 8.389  -2.255 -3.461 -1.051 CD1  LEU 25 
0F7 CD2  C20 C 0 1 N N N N N N 33.483 -47.251 8.667  -2.741 -4.302 1.251  CD2  LEU 26 
0F7 N2   N3  N 0 1 N N N N N N 37.614 -49.037 6.500  -3.866 -0.582 -0.322 N    FKI 27 
0F7 CA2  C21 C 0 1 N N S N N N 38.697 -49.938 6.060  -5.167 0.060  -0.119 CA   FKI 28 
0F7 CC   C22 C 0 1 N N N N N N 39.303 -50.664 7.328  -6.267 -0.917 -0.446 C    FKI 29 
0F7 O4   O7  O 0 1 N N N N N N 38.209 -51.388 7.918  -6.015 -1.925 -1.061 O    FKI 30 
0F7 CB2  C23 C 0 1 N N N N N N 39.940 -49.086 5.612  -5.281 1.282  -1.033 CB   FKI 31 
0F7 CG3  C24 C 0 1 N N N N N N 40.005 -48.762 4.108  -4.244 2.328  -0.619 CG   FKI 32 
0F7 F1   F1  F 0 1 N N N N N N 39.771 -47.456 4.000  -4.271 3.395  -1.523 F1   FKI 33 
0F7 F2   F2  F 0 1 N N N N N N 39.039 -49.347 3.362  -4.543 2.797  0.665  F2   FKI 34 
0F7 CD   C25 C 0 1 N N N N N N 40.256 -51.744 6.687  -7.665 -0.638 -0.012 CD   FKI 35 
0F7 OE1  O8  O 0 1 N N N N N N 39.788 -52.569 5.935  -8.647 -1.511 -0.305 OE1  FKI 36 
0F7 OE2  O9  O 0 1 N N N N N N 41.428 -51.678 6.994  -7.918 0.374  0.605  OE2  FKI 37 
0F7 H21  H2  H 0 1 N N N N N N 31.594 -42.520 3.516  6.938  0.990  1.370  H21  PHQ 38 
0F7 H22  H3  H 0 1 N N N N N N 31.484 -43.703 4.879  6.632  -0.719 1.765  H22  PHQ 39 
0F7 H41  H4  H 0 1 N N N N N N 32.495 -43.114 7.103  8.381  1.598  -0.485 H41  PHQ 40 
0F7 H51  H5  H 0 1 N N N N N N 32.921 -41.275 8.696  10.267 0.930  -1.920 H51  PHQ 41 
0F7 H61  H6  H 0 1 N N N N N N 32.981 -38.943 7.875  10.845 -1.451 -2.164 H61  PHQ 42 
0F7 H71  H7  H 0 1 N N N N N N 32.624 -38.447 5.485  9.537  -3.164 -0.973 H71  PHQ 43 
0F7 H81  H8  H 0 1 N N N N N N 32.226 -40.296 3.888  7.656  -2.495 0.468  H81  PHQ 44 
0F7 H    H9  H 0 1 N N N N N N 35.059 -44.677 2.779  3.214  0.288  -0.826 H    ILE 45 
0F7 HA   H11 H 0 1 N N N N N N 33.645 -47.278 3.032  2.089  0.415  1.894  HA   ILE 46 
0F7 HB   H12 H 0 1 N N N N N N 35.978 -46.408 1.438  0.674  2.385  1.195  HB   ILE 47 
0F7 HG12 H13 H 0 0 N N N N N N 33.513 -47.774 0.346  1.584  3.731  -0.746 HG12 ILE 48 
0F7 HG13 H14 H 0 0 N N N N N N 33.519 -46.001 0.703  2.607  2.335  -1.162 HG13 ILE 49 
0F7 HG21 H15 H 0 0 N N N N N N 35.873 -48.818 0.563  3.679  2.890  1.061  HG21 ILE 50 
0F7 HG22 H16 H 0 0 N N N N N N 36.701 -48.492 2.123  2.426  4.042  1.581  HG22 ILE 51 
0F7 HG23 H17 H 0 0 N N N N N N 35.044 -49.186 2.113  2.775  2.602  2.567  HG23 ILE 52 
0F7 HD11 H18 H 0 0 N N N N N N 34.154 -46.543 -1.692 0.368  2.486  -2.403 HD11 ILE 53 
0F7 HD12 H19 H 0 0 N N N N N N 35.435 -45.659 -0.797 0.695  0.942  -1.581 HD12 ILE 54 
0F7 HD13 H20 H 0 0 N N N N N N 35.588 -47.428 -1.070 -0.413 2.125  -0.845 HD13 ILE 55 
0F7 H1   H22 H 0 1 N N N N N N 33.709 -48.185 4.830  -0.584 0.641  1.433  H    LEU 56 
0F7 HA1  H24 H 0 1 N N N N N N 35.636 -47.709 6.947  -1.276 -1.024 -0.874 HA   LEU 57 
0F7 HB2  H25 H 0 1 N N N N N N 33.622 -49.883 6.430  -0.524 -2.670 0.820  HB2  LEU 58 
0F7 HB3  H26 H 0 1 N N N N N N 34.597 -49.559 8.003  -1.664 -1.978 1.999  HB3  LEU 59 
0F7 HG   H27 H 0 1 N N N N N N 32.515 -47.728 6.815  -3.538 -2.497 0.386  HG   LEU 60 
0F7 HD14 H28 H 0 0 N N N N N N 32.252 -49.350 9.414  -3.000 -4.169 -1.415 HD11 LEU 61 
0F7 HD15 H29 H 0 0 N N N N N N 30.950 -48.611 8.422  -2.250 -2.578 -1.691 HD12 LEU 62 
0F7 HD16 H30 H 0 0 N N N N N N 31.792 -50.088 7.843  -1.270 -3.928 -1.069 HD13 LEU 63 
0F7 HD21 H31 H 0 0 N N N N N N 33.610 -47.735 9.647  -2.986 -4.009 2.272  HD21 LEU 64 
0F7 HD22 H32 H 0 0 N N N N N N 34.452 -46.862 8.322  -3.536 -4.932 0.853  HD22 LEU 65 
0F7 HD23 H33 H 0 0 N N N N N N 32.766 -46.422 8.758  -1.802 -4.856 1.247  HD23 LEU 66 
0F7 H11  H36 H 0 1 N N N N N N 37.754 -48.241 7.089  -3.784 -1.325 -0.939 H1   FKI 67 
0F7 HA2  H37 H 0 1 N N N N N N 38.279 -50.597 5.285  -5.259 0.375  0.921  HA   FKI 68 
0F7 HB21 H38 H 0 0 N N N N N N 39.903 -48.131 6.157  -5.102 0.981  -2.065 HB2  FKI 69 
0F7 HB1  H39 H 0 1 N N N N N N 40.828 -49.695 5.835  -6.281 1.708  -0.948 HB1  FKI 70 
0F7 HG1  H40 H 0 1 N N N N N N 40.982 -49.117 3.747  -3.253 1.876  -0.619 HG   FKI 71 
0F7 HE1  H41 H 0 1 N N N N N N 40.477 -53.147 5.630  -9.538 -1.288 -0.002 HE1  FKI 72 
# 
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 
0F7 C1   O1   DOUB N N 1  
0F7 C1   O2   SING N N 2  
0F7 O2   C2   SING N N 3  
0F7 C2   C3   SING N N 4  
0F7 C2   H21  SING N N 5  
0F7 C2   H22  SING N N 6  
0F7 C3   C4   DOUB Y N 7  
0F7 C3   C8   SING Y N 8  
0F7 C4   C5   SING Y N 9  
0F7 C4   H41  SING N N 10 
0F7 C5   C6   DOUB Y N 11 
0F7 C5   H51  SING N N 12 
0F7 C6   C7   SING Y N 13 
0F7 C6   H61  SING N N 14 
0F7 C7   C8   DOUB Y N 15 
0F7 C7   H71  SING N N 16 
0F7 C8   H81  SING N N 17 
0F7 N    CA   SING N N 18 
0F7 N    H    SING N N 19 
0F7 CA   C    SING N N 20 
0F7 CA   CB   SING N N 21 
0F7 CA   HA   SING N N 22 
0F7 C    O    DOUB N N 23 
0F7 CB   CG1  SING N N 24 
0F7 CB   CG2  SING N N 25 
0F7 CB   HB   SING N N 26 
0F7 CG1  CD1  SING N N 27 
0F7 CG1  HG12 SING N N 28 
0F7 CG1  HG13 SING N N 29 
0F7 CG2  HG21 SING N N 30 
0F7 CG2  HG22 SING N N 31 
0F7 CG2  HG23 SING N N 32 
0F7 CD1  HD11 SING N N 33 
0F7 CD1  HD12 SING N N 34 
0F7 CD1  HD13 SING N N 35 
0F7 N1   CA1  SING N N 36 
0F7 N1   H1   SING N N 37 
0F7 CA1  C9   SING N N 38 
0F7 CA1  CB1  SING N N 39 
0F7 CA1  HA1  SING N N 40 
0F7 C9   O3   DOUB N N 41 
0F7 CB1  CG   SING N N 42 
0F7 CB1  HB2  SING N N 43 
0F7 CB1  HB3  SING N N 44 
0F7 CG   CD11 SING N N 45 
0F7 CG   CD2  SING N N 46 
0F7 CG   HG   SING N N 47 
0F7 CD11 HD14 SING N N 48 
0F7 CD11 HD15 SING N N 49 
0F7 CD11 HD16 SING N N 50 
0F7 CD2  HD21 SING N N 51 
0F7 CD2  HD22 SING N N 52 
0F7 CD2  HD23 SING N N 53 
0F7 N2   CA2  SING N N 54 
0F7 N2   H11  SING N N 55 
0F7 CA2  CC   SING N N 56 
0F7 CA2  CB2  SING N N 57 
0F7 CA2  HA2  SING N N 58 
0F7 CC   O4   DOUB N N 59 
0F7 CC   CD   SING N N 60 
0F7 CB2  CG3  SING N N 61 
0F7 CB2  HB21 SING N N 62 
0F7 CB2  HB1  SING N N 63 
0F7 CG3  F1   SING N N 64 
0F7 CG3  F2   SING N N 65 
0F7 CG3  HG1  SING N N 66 
0F7 CD   OE1  SING N N 67 
0F7 CD   OE2  DOUB N N 68 
0F7 OE1  HE1  SING N N 69 
0F7 C1   N    SING N N 70 
0F7 C    N1   SING N N 71 
0F7 C9   N2   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 
0F7 SMILES           ACDLabs 10.04 "O=C(O)C(=O)C(NC(=O)C(NC(=O)C(NC(=O)OCc1ccccc1)C(C)CC)CC(C)C)CC(F)F"                                                                                                                                                             
0F7 SMILES_CANONICAL CACTVS  3.352 "CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(F)F)C(=O)C(O)=O"                                                                                                                                           
0F7 SMILES           CACTVS  3.352 "CC[CH](C)[CH](NC(=O)OCc1ccccc1)C(=O)N[CH](CC(C)C)C(=O)N[CH](CC(F)F)C(=O)C(O)=O"                                                                                                                                                 
0F7 InChI            InChI   1.03  "InChI=1S/C25H35F2N3O7/c1-5-15(4)20(30-25(36)37-13-16-9-7-6-8-10-16)23(33)29-18(11-14(2)3)22(32)28-17(12-19(26)27)21(31)24(34)35/h6-10,14-15,17-20H,5,11-13H2,1-4H3,(H,28,32)(H,29,33)(H,30,36)(H,34,35)/t15-,17-,18-,20-/m0/s1" 
0F7 InChIKey         InChI   1.03  IXLOEMUNKMDCDV-CAIZAGQASA-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 
0F7 "SYSTEMATIC NAME" ACDLabs              10.04 "N-[(benzyloxy)carbonyl]-L-isoleucyl-N-[(1R)-1-(carboxycarbonyl)-3,3-difluoropropyl]-L-leucinamide"                                           
0F7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "(3S)-5,5-difluoro-3-[[(2S)-4-methyl-2-[[(2S,3S)-3-methyl-2-phenylmethoxycarbonylamino-pentanoyl]amino]pentanoyl]amino]-2-oxo-pentanoic acid" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
0F7 "Create component"     2008-12-08 RCSB 
0F7 "Modify aromatic_flag" 2011-06-04 RCSB 
0F7 "Modify descriptor"    2011-06-04 RCSB 
0F7 "Modify PCM"           2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            0F7 
_pdbx_chem_comp_pcm.modified_residue_id                SER 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           "Covalent chemical modification" 
_pdbx_chem_comp_pcm.position                           "Amino-acid side chain" 
_pdbx_chem_comp_pcm.polypeptide_position               "Any position" 
_pdbx_chem_comp_pcm.comp_id_linking_atom               CC 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   OG 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
