data_FYI
# 
_chem_comp.id                                    FYI 
_chem_comp.name                                  "N-{(2S)-4-(methylamino)-4-oxo-2-[4-(phosphonooxy)benzyl]butanoyl}-L-isoleucyl-L-aspartamide" 
_chem_comp.type                                  peptide-like 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C22 H34 N5 O9 P" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2009-09-28 
_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                        543.507 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     FYI 
_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        3IN8 
_chem_comp.pdbx_subcomponent_list                "FY0 ILE ASN NH2" 
_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 
FYI C1  C1  C 0 1 Y N N -0.002 2.764  9.420  -4.046  -1.499 0.308  C1   FY0 1  
FYI C2  C2  C 0 1 Y N N 0.578  3.242  8.232  -5.303  -1.514 -0.264 C2   FY0 2  
FYI C3  C3  C 0 1 Y N N -0.053 4.246  7.467  -5.890  -0.327 -0.678 C3   FY0 3  
FYI C4  C4  C 0 1 Y N N -1.273 4.785  7.946  -5.213  0.872  -0.516 C4   FY0 4  
FYI C5  C5  C 0 1 Y N N -1.848 4.316  9.140  -3.956  0.882  0.056  C5   FY0 5  
FYI C6  C6  C 0 1 Y N N -1.229 3.286  9.887  -3.373  -0.302 0.468  C6   FY0 6  
FYI O1  O1  O 0 1 N N N 0.539  4.580  6.383  -7.127  -0.340 -1.242 O1   FY0 7  
FYI P1  P1  P 0 1 N N N 0.128  5.493  5.234  -8.330  -0.183 -0.184 P1   FY0 8  
FYI O2  O2  O 0 1 N N N -1.141 4.962  4.607  -9.740  -0.343 -0.946 O2   FY0 9  
FYI O3  O3  O 0 1 N N N -0.084 6.871  5.721  -8.211  -1.227 0.858  O3   FY0 10 
FYI O4  O4  O 0 1 N N N 1.225  5.489  4.196  -8.254  1.271  0.503  O4   FY0 11 
FYI C7  C7  C 0 1 N N N -1.859 2.751  11.128 -2.002  -0.288 1.093  C7   FY0 12 
FYI C8  C8  C 0 1 N N S -2.468 1.314  10.971 -0.942  -0.444 0.001  C8   FY0 13 
FYI C9  C9  C 0 1 N N N -3.378 1.187  9.829  0.421   -0.553 0.635  C9   FY0 14 
FYI O5  O5  O 0 1 N N N -3.243 0.226  9.081  0.545   -0.414 1.833  O5   FY0 15 
FYI C10 C10 C 0 1 N N N -3.204 0.844  12.269 -0.978  0.775  -0.923 C10  FY0 16 
FYI C11 C11 C 0 1 N N N -2.311 0.578  13.385 -0.576  2.004  -0.149 C11  FY0 17 
FYI N1  N1  N 0 1 N N N -2.267 1.355  14.417 -0.447  3.187  -0.782 N1   FY0 18 
FYI C12 C12 C 0 1 N N N -2.851 1.036  15.637 -0.056  4.382  -0.029 C12  FY0 19 
FYI O7  O7  O 0 1 N N N -1.565 -0.391 13.346 -0.367  1.929  1.043  O7   FY0 20 
FYI N2  N2  N 0 1 N N N -4.303 2.081  9.614  1.502   -0.806 -0.130 N    ILE 21 
FYI C13 C13 C 0 1 N N S -5.508 1.934  8.896  2.808   -1.021 0.497  CA   ILE 22 
FYI C14 C14 C 0 1 N N N -5.238 1.708  7.473  3.898   -0.592 -0.452 C    ILE 23 
FYI O8  O8  O 0 1 N N N -4.512 2.471  6.850  3.660   -0.479 -1.636 O    ILE 24 
FYI C15 C15 C 0 1 N N S -6.434 3.180  9.183  2.976   -2.505 0.830  CB   ILE 25 
FYI C16 C16 C 0 1 N N N -6.896 3.190  10.685 4.282   -2.711 1.601  CG1  ILE 26 
FYI C17 C17 C 0 1 N N N -7.663 3.256  8.222  3.017   -3.317 -0.467 CG2  ILE 27 
FYI C18 C18 C 0 1 N N N -7.624 4.470  11.160 4.185   -2.017 2.961  CD1  ILE 28 
FYI N3  N3  N 0 1 N N N -5.799 0.714  6.848  5.135   -0.335 0.015  N    ASN 29 
FYI C19 C19 C 0 1 N N S -5.141 -0.451 6.417  6.150   0.236  -0.874 CA   ASN 30 
FYI C20 C20 C 0 1 N N N -5.455 -0.701 5.012  6.826   -0.871 -1.641 C    ASN 31 
FYI O10 O10 O 0 1 N N N -4.566 -0.762 4.175  6.494   -2.024 -1.462 O    ASN 32 
FYI C21 C21 C 0 1 N N N -5.554 -1.640 7.342  7.190   0.991  -0.044 CB   ASN 33 
FYI C22 C22 C 0 1 N N N -4.866 -2.885 7.047  6.537   2.172  0.626  CG   ASN 34 
FYI O11 O11 O 0 1 N N N -5.483 -3.871 6.672  5.356   2.389  0.456  OD1  ASN 35 
FYI N4  N4  N 0 1 N N N -3.594 -2.981 7.168  7.265   2.987  1.414  ND2  ASN 36 
FYI N5  N5  N 0 1 N N N -6.658 -0.890 4.602  7.800   -0.581 -2.526 N    NH2 37 
FYI H1  H1  H 0 1 N N N 0.496  1.988  9.983  -3.591  -2.422 0.635  H1   FY0 38 
FYI H2  H2  H 0 1 N N N 1.521  2.834  7.900  -5.829  -2.450 -0.389 H2   FY0 39 
FYI H3  H3  H 0 1 N N N -1.767 5.566  7.387  -5.668  1.798  -0.838 H3   FY0 40 
FYI H4  H4  H 0 1 N N N -2.774 4.747  9.491  -3.428  1.816  0.182  H4   FY0 41 
FYI H5  H5  H 0 1 N N N -1.820 5.625  4.654  -10.511 -0.259 -0.369 H5   FY0 42 
FYI H6  H6  H 0 1 N N N 1.549  6.374  4.074  -8.326  2.006  -0.121 H6   FY0 43 
FYI H7  H7  H 0 1 N N N -1.086 2.708  11.909 -1.850  0.657  1.615  H7   FY0 44 
FYI H8  H8  H 0 1 N N N -2.672 3.434  11.417 -1.917  -1.112 1.802  H8   FY0 45 
FYI H9  H9  H 0 1 N N N -1.602 0.662  10.785 -1.146  -1.344 -0.578 H9   FY0 46 
FYI H11 H11 H 0 1 N N N -3.902 1.639  12.572 -0.285  0.625  -1.751 H11  FY0 47 
FYI H12 H12 H 0 1 N N N -3.746 -0.085 12.037 -1.987  0.906  -1.313 H12  FY0 48 
FYI H13 H13 H 0 1 N N N -1.789 2.229  14.333 -0.614  3.248  -1.735 H13  FY0 49 
FYI H14 H14 H 0 1 N N N -2.677 1.853  16.352 -0.793  4.578  0.749  H14  FY0 50 
FYI H15 H15 H 0 1 N N N -3.933 0.893  15.499 0.920   4.220  0.427  H15  FY0 51 
FYI H16 H16 H 0 1 N N N -2.405 0.108  16.025 -0.004  5.236  -0.705 H16  FY0 52 
FYI H17 H17 H 0 1 N N N -4.137 2.985  10.008 1.415   -0.845 -1.095 H    ILE 53 
FYI H19 H19 H 0 1 N N N -6.054 1.041  9.234  2.873   -0.434 1.413  HA   ILE 54 
FYI H20 H20 H 0 1 N N N -5.829 4.078  8.989  2.137   -2.838 1.441  HB   ILE 55 
FYI H21 H21 H 0 1 N N N -7.590 2.348  10.821 4.452   -3.777 1.748  HG12 ILE 56 
FYI H22 H22 H 0 1 N N N -5.996 3.074  11.306 5.109   -2.285 1.033  HG13 ILE 57 
FYI H23 H23 H 0 1 N N N -8.268 4.141  8.469  3.910   -3.053 -1.033 HG21 ILE 58 
FYI H24 H24 H 0 1 N N N -7.311 3.331  7.182  3.037   -4.380 -0.229 HG22 ILE 59 
FYI H25 H25 H 0 1 N N N -8.275 2.349  8.337  2.131   -3.094 -1.062 HG23 ILE 60 
FYI H26 H26 H 0 1 N N N -7.899 4.364  12.220 5.140   -2.099 3.479  HD11 ILE 61 
FYI H27 H27 H 0 1 N N N -6.958 5.337  11.039 3.941   -0.964 2.815  HD12 ILE 62 
FYI H28 H28 H 0 1 N N N -8.533 4.619  10.559 3.406   -2.492 3.557  HD13 ILE 63 
FYI H30 H30 H 0 1 N N N -6.778 0.785  6.659  5.354   -0.527 0.940  H    ASN 64 
FYI H32 H32 H 0 1 N N N -4.050 -0.332 6.489  5.674   0.924  -1.574 HA   ASN 65 
FYI H33 H33 H 0 1 N N N -5.320 -1.360 8.380  7.602   0.325  0.714  HB2  ASN 66 
FYI H34 H34 H 0 1 N N N -6.633 -1.810 7.215  7.991   1.339  -0.696 HB3  ASN 67 
FYI H35 H35 H 0 1 N N N -3.135 -3.844 6.958  8.210   2.814  1.550  HD21 ASN 68 
FYI H36 H36 H 0 1 N N N -3.060 -2.192 7.473  6.845   3.748  1.845  HD22 ASN 69 
FYI H38 H38 H 0 1 N N N -6.833 -1.077 3.635  8.066   0.341  -2.669 HN1  NH2 70 
FYI H39 H39 H 0 1 N N N -7.419 -0.850 5.249  8.236   -1.294 -3.019 HN2  NH2 71 
# 
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 
FYI C1  C2  SING Y N 1  
FYI C1  C6  DOUB Y N 2  
FYI C1  H1  SING N N 3  
FYI C2  C3  DOUB Y N 4  
FYI C2  H2  SING N N 5  
FYI C3  C4  SING Y N 6  
FYI C3  O1  SING N N 7  
FYI C4  C5  DOUB Y N 8  
FYI C4  H3  SING N N 9  
FYI C5  C6  SING Y N 10 
FYI C5  H4  SING N N 11 
FYI C6  C7  SING N N 12 
FYI O1  P1  SING N N 13 
FYI P1  O2  SING N N 14 
FYI P1  O3  DOUB N N 15 
FYI P1  O4  SING N N 16 
FYI O2  H5  SING N N 17 
FYI O4  H6  SING N N 18 
FYI C7  C8  SING N N 19 
FYI C7  H7  SING N N 20 
FYI C7  H8  SING N N 21 
FYI C8  C9  SING N N 22 
FYI C8  C10 SING N N 23 
FYI C8  H9  SING N N 24 
FYI C9  O5  DOUB N N 25 
FYI C9  N2  SING N N 26 
FYI C10 C11 SING N N 27 
FYI C10 H11 SING N N 28 
FYI C10 H12 SING N N 29 
FYI C11 N1  SING N N 30 
FYI C11 O7  DOUB N N 31 
FYI N1  C12 SING N N 32 
FYI N1  H13 SING N N 33 
FYI C12 H14 SING N N 34 
FYI C12 H15 SING N N 35 
FYI C12 H16 SING N N 36 
FYI N2  C13 SING N N 37 
FYI N2  H17 SING N N 38 
FYI C13 C14 SING N N 39 
FYI C13 C15 SING N N 40 
FYI C13 H19 SING N N 41 
FYI C14 O8  DOUB N N 42 
FYI C14 N3  SING N N 43 
FYI C15 C16 SING N N 44 
FYI C15 C17 SING N N 45 
FYI C15 H20 SING N N 46 
FYI C16 C18 SING N N 47 
FYI C16 H21 SING N N 48 
FYI C16 H22 SING N N 49 
FYI C17 H23 SING N N 50 
FYI C17 H24 SING N N 51 
FYI C17 H25 SING N N 52 
FYI C18 H26 SING N N 53 
FYI C18 H27 SING N N 54 
FYI C18 H28 SING N N 55 
FYI N3  C19 SING N N 56 
FYI N3  H30 SING N N 57 
FYI C19 C20 SING N N 58 
FYI C19 C21 SING N N 59 
FYI C19 H32 SING N N 60 
FYI C20 O10 DOUB N N 61 
FYI C20 N5  SING N N 62 
FYI C21 C22 SING N N 63 
FYI C21 H33 SING N N 64 
FYI C21 H34 SING N N 65 
FYI C22 O11 DOUB N N 66 
FYI C22 N4  SING N N 67 
FYI N4  H35 SING N N 68 
FYI N4  H36 SING N N 69 
FYI N5  H38 SING N N 70 
FYI N5  H39 SING N N 71 
# 
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 
FYI SMILES           ACDLabs              12.01 "O=C(N)C(NC(=O)C(NC(=O)C(CC(=O)NC)Cc1ccc(OP(=O)(O)O)cc1)C(C)CC)CC(=O)N" 
FYI SMILES_CANONICAL CACTVS               3.370 "CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)NC)Cc1ccc(O[P](O)(O)=O)cc1)C(=O)N[C@@H](CC(N)=O)C(N)=O" 
FYI SMILES           CACTVS               3.370 "CC[CH](C)[CH](NC(=O)[CH](CC(=O)NC)Cc1ccc(O[P](O)(O)=O)cc1)C(=O)N[CH](CC(N)=O)C(N)=O" 
FYI SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CC[C@H](C)[C@@H](C(=O)N[C@@H](CC(=O)N)C(=O)N)NC(=O)[C@@H](Cc1ccc(cc1)OP(=O)(O)O)CC(=O)NC" 
FYI SMILES           "OpenEye OEToolkits" 1.7.0 "CCC(C)C(C(=O)NC(CC(=O)N)C(=O)N)NC(=O)C(Cc1ccc(cc1)OP(=O)(O)O)CC(=O)NC" 
FYI InChI            InChI                1.03  
"InChI=1S/C22H34N5O9P/c1-4-12(2)19(22(32)26-16(20(24)30)11-17(23)28)27-21(31)14(10-18(29)25-3)9-13-5-7-15(8-6-13)36-37(33,34)35/h5-8,12,14,16,19H,4,9-11H2,1-3H3,(H2,23,28)(H2,24,30)(H,25,29)(H,26,32)(H,27,31)(H2,33,34,35)/t12-,14-,16-,19-/m0/s1" 
FYI InChIKey         InChI                1.03  UEYBGJJDTRNDGF-HAHWVIBASA-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 
FYI "SYSTEMATIC NAME" ACDLabs              12.01 "N-{(2S)-4-(methylamino)-4-oxo-2-[4-(phosphonooxy)benzyl]butanoyl}-L-isoleucyl-L-aspartamide"                                                                              
FYI "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "[4-[(2S)-2-[[(2S,3S)-1-[[(2S)-1,4-bis(azanyl)-1,4-dioxo-butan-2-yl]amino]-3-methyl-1-oxo-pentan-2-yl]carbamoyl]-4-(methylamino)-4-oxo-butyl]phenyl] dihydrogen phosphate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
FYI "Create component"   2009-09-28 RCSB 
FYI "Other modification" 2010-11-11 RCSB 
FYI "Modify descriptor"  2011-06-04 RCSB 
# 
