data_TYT
# 
_chem_comp.id                                    TYT 
_chem_comp.name                                  "TYROSINE DERIVATIVE" 
_chem_comp.type                                  "L-PEPTIDE LINKING" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C18 H20 N2 O4" 
_chem_comp.mon_nstd_parent_comp_id               TYR 
_chem_comp.pdbx_synonyms                         "2-AMINO-3-[4-HYDROXY-6-OXO-3-(2-PHENYL-CYCLOPROPYLIMINO)-CYCLOHEXA-1,4-DIENYL]-PROPIONIC ACID" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2002-06-21 
_chem_comp.pdbx_modified_date                    2009-01-07 
_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                        328.362 
_chem_comp.one_letter_code                       Y 
_chem_comp.three_letter_code                     TYT 
_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                  EBI 
# 
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 
TYT N1  N1  N 0 1 N N N -0.442 -2.499 0.000 4.203  -1.523 -1.330 N1  TYT 1  
TYT C1  C1  C 0 1 N N S -0.908 -1.818 0.000 3.535  -1.081 -0.099 C1  TYT 2  
TYT C2  C2  C 0 1 N N N -1.589 -2.284 0.000 3.547  -2.200 0.910  C2  TYT 3  
TYT O1  O1  O 0 1 N N N -2.332 -1.927 0.000 3.369  -1.931 2.213  O1  TYT 4  
TYT O2  O2  O 0 1 N N N -1.526 -3.106 0.000 3.716  -3.340 0.546  O2  TYT 5  
TYT C3  C3  C 0 1 N N N -0.227 -1.352 0.000 2.088  -0.694 -0.415 C3  TYT 6  
TYT C4  C4  C 0 1 N N N 0.454  -0.886 0.000 2.076  0.523  -1.342 C4  TYT 7  
TYT C5  C5  C 0 1 N N N 1.059  -1.447 0.000 2.667  1.704  -0.623 C5  TYT 8  
TYT O3  O3  O 0 1 N N N 0.876  -2.251 0.000 3.857  1.920  -0.729 O3  TYT 9  
TYT C6  C6  C 0 1 N N N 1.847  -1.203 0.000 1.889  2.563  0.166  C6  TYT 10 
TYT C7  C7  C 0 1 N N N 2.030  -0.399 0.000 0.537  2.420  0.247  C7  TYT 11 
TYT O4  O4  O 0 1 N N N 2.819  -0.155 0.000 -0.201 3.246  1.022  O4  TYT 12 
TYT C8  C8  C 0 1 N N N 1.425  0.162  0.000 -0.106 1.336  -0.535 C8  TYT 13 
TYT N2  N2  N 0 1 N N N 1.608  0.967  0.000 -1.249 0.842  -0.188 N2  TYT 14 
TYT C9  C9  C 0 1 N N N 1.003  1.527  0.000 -1.874 1.257  1.071  C9  TYT 15 
TYT C10 C10 C 0 1 N N N 1.003  2.352  0.000 -3.179 2.052  0.983  C10 TYT 16 
TYT C11 C11 C 0 1 N N N 0.288  1.940  0.000 -3.200 0.596  1.452  C11 TYT 17 
TYT C12 C12 C 0 1 Y N N -0.500 2.183  0.000 -3.763 -0.432 0.504  C12 TYT 18 
TYT C13 C13 C 0 1 Y N N -0.683 2.988  0.000 -3.973 -1.728 0.936  C13 TYT 19 
TYT C14 C14 C 0 1 Y N N -1.471 3.232  0.000 -4.489 -2.671 0.066  C14 TYT 20 
TYT C15 C15 C 0 1 Y N N -2.076 2.671  0.000 -4.796 -2.317 -1.234 C15 TYT 21 
TYT C16 C16 C 0 1 Y N N -1.893 1.867  0.000 -4.587 -1.021 -1.666 C16 TYT 22 
TYT C17 C17 C 0 1 Y N N -1.105 1.623  0.000 -4.074 -0.077 -0.795 C17 TYT 23 
TYT C18 C18 C 0 1 N N N 0.637  -0.082 0.000 0.634  0.832  -1.757 C18 TYT 24 
TYT H1  H1  H 0 1 N N N 0.098  -2.458 0.000 5.113  -1.864 -1.059 H1  TYT 25 
TYT H2  H2  H 0 1 N Y N -0.676 -2.987 0.000 3.685  -2.319 -1.671 H2  TYT 26 
TYT H3  H3  H 0 1 N N N -1.237 -1.336 0.000 4.060  -0.218 0.310  H3  TYT 27 
TYT H19 H19 H 0 1 N N N -2.757 -2.217 0.000 3.377  -2.650 2.860  H19 TYT 28 
TYT H4  H4  H 0 1 N N N 0.103  -1.834 0.000 1.588  -1.529 -0.905 H4  TYT 29 
TYT H5  H5  H 0 1 N N N -0.556 -0.870 0.000 1.567  -0.451 0.511  H5  TYT 30 
TYT H6  H6  H 0 1 N N N -0.130 -0.886 0.000 2.670  0.307  -2.230 H6  TYT 31 
TYT H7  H7  H 0 1 N N N 2.276  -1.600 0.000 2.371  3.355  0.719  H7  TYT 32 
TYT H20 H20 H 0 1 N N N 3.196  -0.504 0.000 0.415  3.867  1.434  H20 TYT 33 
TYT H8  H8  H 0 1 N N N 1.133  0.958  0.000 -1.186 1.507  1.878  H8  TYT 34 
TYT H9  H9  H 0 1 N N N 1.133  2.921  0.000 -3.571 2.267  -0.011 H9  TYT 35 
TYT H10 H10 H 0 1 N N N 1.431  2.749  0.000 -3.348 2.825  1.733  H10 TYT 36 
TYT H11 H11 H 0 1 N N N -0.269 1.767  0.000 -3.385 0.410  2.510  H11 TYT 37 
TYT H12 H12 H 0 1 N N N -0.254 3.385  0.000 -3.734 -2.005 1.952  H12 TYT 38 
TYT H13 H13 H 0 1 N N N -1.600 3.801  0.000 -4.653 -3.684 0.403  H13 TYT 39 
TYT H14 H14 H 0 1 N N N -2.634 2.844  0.000 -5.199 -3.054 -1.914 H14 TYT 40 
TYT H15 H15 H 0 1 N N N -2.321 1.470  0.000 -4.826 -0.745 -2.682 H15 TYT 41 
TYT H16 H16 H 0 1 N N N -0.975 1.053  0.000 -3.911 0.936  -1.132 H16 TYT 42 
TYT H17 H17 H 0 1 N N N 0.111  0.171  0.000 0.630  1.598  -2.533 H17 TYT 43 
TYT H18 H18 H 0 1 N N N 0.345  0.424  0.000 0.155  -0.074 -2.130 H18 TYT 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 
TYT N1  C1  SING N N 1  
TYT N1  H1  SING N N 2  
TYT N1  H2  SING N N 3  
TYT C1  C2  SING N N 4  
TYT C1  C3  SING N N 5  
TYT C1  H3  SING N N 6  
TYT C2  O1  SING N N 7  
TYT C2  O2  DOUB N N 8  
TYT O1  H19 SING N N 9  
TYT C3  C4  SING N N 10 
TYT C3  H4  SING N N 11 
TYT C3  H5  SING N N 12 
TYT C4  C5  SING N N 13 
TYT C4  C18 SING N N 14 
TYT C4  H6  SING N N 15 
TYT C5  O3  DOUB N N 16 
TYT C5  C6  SING N N 17 
TYT C6  C7  DOUB N N 18 
TYT C6  H7  SING N N 19 
TYT C7  O4  SING N N 20 
TYT C7  C8  SING N N 21 
TYT O4  H20 SING N N 22 
TYT C8  N2  DOUB N E 23 
TYT C8  C18 SING N N 24 
TYT N2  C9  SING N N 25 
TYT C9  C10 SING N N 26 
TYT C9  C11 SING N N 27 
TYT C9  H8  SING N N 28 
TYT C10 C11 SING N N 29 
TYT C10 H9  SING N N 30 
TYT C10 H10 SING N N 31 
TYT C11 C12 SING N N 32 
TYT C11 H11 SING N N 33 
TYT C12 C13 DOUB Y N 34 
TYT C12 C17 SING Y N 35 
TYT C13 C14 SING Y N 36 
TYT C13 H12 SING N N 37 
TYT C14 C15 DOUB Y N 38 
TYT C14 H13 SING N N 39 
TYT C15 C16 SING Y N 40 
TYT C15 H14 SING N N 41 
TYT C16 C17 DOUB Y N 42 
TYT C16 H15 SING N N 43 
TYT C17 H16 SING N N 44 
TYT C18 H17 SING N N 45 
TYT C18 H18 SING N N 46 
# 
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 
TYT SMILES           ACDLabs              10.04 "O=C(O)C(N)CC3C(=O)C=C(O)/C(=N/C2CC2c1ccccc1)C3"                                                                                                 
TYT InChI            InChI                1.02b "InChI=1/C18H20N2O4/c19-13(18(23)24)6-11-7-15(17(22)9-16(11)21)20-14-8-12(14)10-4-2-1-3-5-10/h1-5,9,11-14,22H,6-8,19H2,(H,23,24)/b20-15+/f/h23H" 
TYT InChIKey         InChI                1.02b QDTWKLJWNHRCPJ-PZSLCDCCDV                                                                                                                        
TYT SMILES_CANONICAL CACTVS               3.341 "NC(CC1CC(=NC2CC2c3ccccc3)C(=CC1=O)O)C(O)=O"                                                                                                     
TYT SMILES           CACTVS               3.341 "NC(CC1CC(=NC2CC2c3ccccc3)C(=CC1=O)O)C(O)=O"                                                                                                     
TYT SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)C2CC2/N=C/3\CC(C(=O)C=C3O)C[C@@H](C(=O)O)N"                                                                                           
TYT SMILES           "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)C2CC2N=C3CC(C(=O)C=C3O)CC(C(=O)O)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 
TYT "SYSTEMATIC NAME" ACDLabs              10.04 "3-{(5E)-4-hydroxy-2-oxo-5-[(2-phenylcyclopropyl)imino]cyclohex-3-en-1-yl}alanine"                   
TYT "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-amino-3-[(5E)-4-hydroxy-2-oxo-5-(2-phenylcyclopropyl)imino-1-cyclohex-3-enyl]propanoic acid" 
# 
