data_CFY
# 
_chem_comp.id                                    CFY 
_chem_comp.name                                  "[(2S)-2-{(2R)-2-[(1S)-1-amino-2-phenylethyl]-2-hydroxy-2,5-dihydro-1,3-thiazol-4-yl}-4-(4-hydroxybenzyl)-5-oxo-2,5-dihydro-1H-imidazol-1-yl]acetic acid" 
_chem_comp.type                                  "L-PEPTIDE LINKING" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C23 H24 N4 O5 S" 
_chem_comp.mon_nstd_parent_comp_id               "PHE, CYS, TYR, GLY" 
_chem_comp.pdbx_synonyms                         "CHROMOPHORE (PHE-CYS-TYR-GLY)" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2006-02-14 
_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                        468.525 
_chem_comp.one_letter_code                       FCYG 
_chem_comp.three_letter_code                     CFY 
_chem_comp.pdbx_model_coordinates_details        ? 
_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        2EJO 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
CFY N    N    N 0 1 N N N -13.988 52.500 19.411 2.483  -0.853 0.836  N    CFY 1  
CFY CA1  CA1  C 0 1 N N S -12.681 52.073 20.006 3.075  -0.349 -0.410 CA1  CFY 2  
CFY C1   C1   C 0 1 N N R -11.972 53.301 20.911 1.989  -0.238 -1.482 C1   CFY 3  
CFY O1   O1   O 0 1 N N N -11.113 52.457 21.726 2.550  0.177  -2.729 O1   CFY 4  
CFY CB1  CB1  C 0 1 N N N -11.765 51.513 18.896 4.163  -1.314 -0.885 CB1  CFY 5  
CFY CG1  CG1  C 0 1 Y N N -12.502 50.514 18.033 5.291  -1.330 0.115  CG1  CFY 6  
CFY CD1  CD1  C 0 1 Y N N -12.780 50.971 16.713 6.341  -0.440 -0.014 CD1  CFY 7  
CFY CE1  CE1  C 0 1 Y N N -13.467 50.076 15.866 7.373  -0.451 0.905  CE1  CFY 8  
CFY CZ1  CZ1  C 0 1 Y N N -13.873 48.784 16.270 7.355  -1.352 1.954  CZ1  CFY 9  
CFY CE2  CE2  C 0 1 Y N N -13.578 48.369 17.591 6.305  -2.241 2.083  CE2  CFY 10 
CFY CD2  CD2  C 0 1 Y N N -12.890 49.226 18.490 5.273  -2.231 1.163  CD2  CFY 11 
CFY N2   N2   N 0 1 N N N -12.991 53.850 21.631 0.925  0.686  -1.054 N2   CFY 12 
CFY CA2  CA2  C 0 1 N N N -13.486 55.163 21.358 -0.277 0.350  -1.204 CA2  CFY 13 
CFY C2   C2   C 0 1 N N S -14.445 55.787 21.740 -1.401 1.261  -0.784 C2   CFY 14 
CFY CB2  CB2  C 0 1 N N N -12.317 55.655 20.348 -0.553 -1.008 -1.824 CB2  CFY 15 
CFY SG   SG   S 0 1 N N N -11.172 54.541 19.855 1.085  -1.829 -1.664 SG   CFY 16 
CFY N3   N3   N 0 1 N N N -14.767 57.022 21.417 -2.497 0.475  -0.208 N3   CFY 17 
CFY CA3  CA3  C 0 1 N N N -15.940 57.343 22.067 -2.675 0.848  1.000  CA3  CFY 18 
CFY C3   C3   C 0 1 N N N -16.387 56.250 22.850 -1.716 1.920  1.350  C3   CFY 19 
CFY O3   O3   O 0 1 N N N -17.432 56.178 23.582 -1.637 2.477  2.427  O3   CFY 20 
CFY CB3  CB3  C 0 1 N N N -16.618 58.585 21.973 -3.712 0.279  1.934  CB3  CFY 21 
CFY CG2  CG2  C 0 1 Y N N -16.318 59.775 21.245 -4.498 -0.790 1.221  CG2  CFY 22 
CFY CD3  CD3  C 0 1 Y N N -15.123 59.968 20.366 -5.641 -0.455 0.519  CD3  CFY 23 
CFY CD4  CD4  C 0 1 Y N N -17.262 60.865 21.389 -4.072 -2.105 1.265  CD4  CFY 24 
CFY CE3  CE3  C 0 1 Y N N -14.924 61.234 19.680 -6.360 -1.433 -0.141 CE3  CFY 25 
CFY CE4  CE4  C 0 1 Y N N -17.053 62.153 20.687 -4.790 -3.088 0.612  CE4  CFY 26 
CFY CZ2  CZ2  C 0 1 Y N N -15.864 62.307 19.835 -5.934 -2.753 -0.098 CZ2  CFY 27 
CFY OH   OH   O 0 1 N N N -15.690 63.436 19.235 -6.640 -3.717 -0.746 OH   CFY 28 
CFY N4   N4   N 0 1 N N N -15.409 55.273 22.605 -0.943 2.172  0.273  N4   CFY 29 
CFY CA4  CA4  C 0 1 N N N -15.718 53.921 23.006 0.136  3.159  0.177  CA4  CFY 30 
CFY C    C    C 0 1 N N N -15.020 53.264 24.156 -0.427 4.475  -0.295 C    CFY 31 
CFY O    O    O 0 1 N N N -15.283 52.109 24.513 -1.608 4.578  -0.527 O    CFY 32 
CFY OXT  OXT  O 0 1 N Y N -14.076 53.986 24.751 0.384  5.532  -0.457 OXT  CFY 33 
CFY HN1  HN1  H 0 1 N N N -14.670 52.595 20.136 1.806  -0.201 1.205  HN1  CFY 34 
CFY HN2  HN2  H 0 1 N Y N -13.872 53.378 18.946 2.070  -1.763 0.698  HN2  CFY 35 
CFY HA1  HA1  H 0 1 N N N -12.858 51.260 20.726 3.513  0.634  -0.233 HA1  CFY 36 
CFY HO1  HO1  H 0 1 N N N -10.309 52.273 21.254 1.903  0.263  -3.442 HO1  CFY 37 
CFY HB11 HB11 H 0 0 N N N -10.903 51.014 19.363 3.745  -2.316 -0.976 HB11 CFY 38 
CFY HB12 HB12 H 0 0 N N N -11.435 52.348 18.260 4.541  -0.988 -1.854 HB12 CFY 39 
CFY HD1  HD1  H 0 1 N N N -12.480 51.953 16.377 6.355  0.264  -0.833 HD1  CFY 40 
CFY HE1  HE1  H 0 1 N N N -13.694 50.394 14.859 8.193  0.244  0.804  HE1  CFY 41 
CFY HZ1  HZ1  H 0 1 N N N -14.395 48.130 15.588 8.162  -1.361 2.672  HZ1  CFY 42 
CFY HE2  HE2  H 0 1 N N N -13.881 47.386 17.920 6.291  -2.945 2.902  HE2  CFY 43 
CFY HD2  HD2  H 0 1 N N N -12.667 48.906 19.497 4.451  -2.923 1.266  HD2  CFY 44 
CFY H2   H2   H 0 1 N Y N -13.483 55.434 21.340 -1.760 1.832  -1.641 H2   CFY 45 
CFY HB21 HB21 H 0 0 N N N -11.772 56.458 20.866 -1.316 -1.545 -1.261 HB21 CFY 46 
CFY HB22 HB22 H 0 0 N N N -12.848 55.932 19.425 -0.840 -0.908 -2.870 HB22 CFY 47 
CFY HB31 HB31 H 0 0 N N N -16.625 58.935 23.016 -3.219 -0.152 2.805  HB31 CFY 48 
CFY HB32 HB32 H 0 0 N N N -17.459 58.244 21.351 -4.387 1.073  2.254  HB32 CFY 49 
CFY HD3  HD3  H 0 1 N N N -14.409 59.167 20.241 -5.972 0.573  0.486  HD3  CFY 50 
CFY HD4  HD4  H 0 1 N N N -18.131 60.737 22.017 -3.176 -2.364 1.811  HD4  CFY 51 
CFY HE3  HE3  H 0 1 N N N -14.059 61.368 19.047 -7.250 -1.170 -0.692 HE3  CFY 52 
CFY HE4  HE4  H 0 1 N N N -17.759 62.962 20.799 -4.457 -4.114 0.646  HE4  CFY 53 
CFY HOH  HOH  H 0 1 N N N -15.647 64.134 19.878 -6.359 -3.863 -1.659 HOH  CFY 54 
CFY HA41 HA41 H 0 0 N N N -16.785 53.928 23.273 0.596  3.291  1.156  HA41 CFY 55 
CFY HA42 HA42 H 0 0 N N N -15.377 53.328 22.144 0.886  2.809  -0.532 HA42 CFY 56 
CFY HXT  HXT  H 0 1 N Y N -13.679 53.476 25.447 -0.023 6.355  -0.761 HXT  CFY 57 
# 
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 
CFY CE1 CZ1  DOUB N N 1  
CFY CE1 CD1  SING N N 2  
CFY CZ1 CE2  SING N N 3  
CFY CD1 CG1  DOUB N N 4  
CFY CE2 CD2  DOUB N N 5  
CFY CG1 CD2  SING N N 6  
CFY CG1 CB1  SING N N 7  
CFY CB1 CA1  SING N N 8  
CFY OH  CZ2  SING N N 9  
CFY N   CA1  SING N N 10 
CFY CE3 CZ2  DOUB N N 11 
CFY CE3 CD3  SING Y N 12 
CFY CZ2 CE4  SING N N 13 
CFY SG  CB2  SING Y N 14 
CFY SG  C1   SING N N 15 
CFY CA1 C1   SING Y N 16 
CFY CB2 CA2  SING Y N 17 
CFY CD3 CG2  DOUB N N 18 
CFY CE4 CD4  DOUB Y N 19 
CFY C1  N2   SING N N 20 
CFY C1  O1   SING Y N 21 
CFY CG2 CD4  SING N N 22 
CFY CG2 CB3  SING N N 23 
CFY CA2 N2   DOUB N N 24 
CFY CA2 C2   SING N N 25 
CFY N3  C2   SING N N 26 
CFY N3  CA3  DOUB N N 27 
CFY C2  N4   SING N N 28 
CFY CB3 CA3  SING N N 29 
CFY CA3 C3   SING N N 30 
CFY N4  C3   SING N N 31 
CFY N4  CA4  SING N N 32 
CFY C3  O3   DOUB N N 33 
CFY CA4 C    SING N N 34 
CFY C   O    DOUB N N 35 
CFY C   OXT  SING N N 36 
CFY N   HN1  SING N N 37 
CFY N   HN2  SING N N 38 
CFY CA1 HA1  SING N N 39 
CFY O1  HO1  SING Y N 40 
CFY CB1 HB11 SING N N 41 
CFY CB1 HB12 SING Y N 42 
CFY CD1 HD1  SING N N 43 
CFY CE1 HE1  SING N N 44 
CFY CZ1 HZ1  SING Y N 45 
CFY CE2 HE2  SING Y N 46 
CFY CD2 HD2  SING N N 47 
CFY C2  H2   SING Y N 48 
CFY CB2 HB21 SING N N 49 
CFY CB2 HB22 SING Y N 50 
CFY CB3 HB31 SING N N 51 
CFY CB3 HB32 SING N N 52 
CFY CD3 HD3  SING N N 53 
CFY CD4 HD4  SING N N 54 
CFY CE3 HE3  SING N N 55 
CFY CE4 HE4  SING N N 56 
CFY OH  HOH  SING N N 57 
CFY CA4 HA41 SING N N 58 
CFY CA4 HA42 SING N N 59 
CFY OXT HXT  SING N N 60 
# 
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 
CFY SMILES           ACDLabs              10.04 "O=C(O)CN3C(=O)C(=NC3C1=NC(O)(SC1)C(N)Cc2ccccc2)Cc4ccc(O)cc4"                                                                                                                                 
CFY InChI            InChI                1.02b "InChI=1/C23H24N4O5S/c24-19(11-14-4-2-1-3-5-14)23(32)26-18(13-33-23)21-25-17(22(31)27(21)12-20(29)30)10-15-6-8-16(28)9-7-15/h1-9,19,21,28,32H,10-13,24H2,(H,29,30)/t19-,21-,23+/m0/s1/f/h29H" 
CFY InChIKey         InChI                1.02b OITLIYUSRYKCEO-YOXPOINYDS                                                                                                                                                                     
CFY SMILES_CANONICAL CACTVS               3.341 "N[C@@H](Cc1ccccc1)[C@@]2(O)SCC(=N2)[C@H]3N=C(Cc4ccc(O)cc4)C(=O)N3CC(O)=O"                                                                                                                    
CFY SMILES           CACTVS               3.341 "N[CH](Cc1ccccc1)[C]2(O)SCC(=N2)[CH]3N=C(Cc4ccc(O)cc4)C(=O)N3CC(O)=O"                                                                                                                         
CFY SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)C[C@@H]([C@@]2(N=C(CS2)C3N=C(C(=O)N3CC(=O)O)Cc4ccc(cc4)O)O)N"                                                                                                                      
CFY SMILES           "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)CC(C2(N=C(CS2)C3N=C(C(=O)N3CC(=O)O)Cc4ccc(cc4)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 
CFY "SYSTEMATIC NAME" ACDLabs              10.04 "[(2S)-2-{(2R)-2-[(1S)-1-amino-2-phenylethyl]-2-hydroxy-2,5-dihydro-1,3-thiazol-4-yl}-4-(4-hydroxybenzyl)-5-oxo-2,5-dihydro-1H-imidazol-1-yl]acetic acid" 
CFY "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-[2-[(2R)-2-[(1S)-1-amino-2-phenyl-ethyl]-2-hydroxy-5H-1,3-thiazol-4-yl]-4-[(4-hydroxyphenyl)methyl]-5-oxo-2H-imidazol-1-yl]ethanoic acid"              
# 
