data_AYG
# 
_chem_comp.id                                    AYG 
_chem_comp.name                                  "[(4E)-2-[(1S)-1-AMINOETHYL]-4-(4-HYDROXYBENZYLIDENE)-5-OXO-4,5-DIHYDRO-1H-IMIDAZOL-1-YL]ACETIC ACID" 
_chem_comp.type                                  "L-PEPTIDE LINKING" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C14 H15 N3 O4" 
_chem_comp.mon_nstd_parent_comp_id               ALA,TYR,GLY 
_chem_comp.pdbx_synonyms                         "PEPTIDE DERIVED CHROMOPHORE" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2006-07-21 
_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                        289.287 
_chem_comp.one_letter_code                       AYG 
_chem_comp.three_letter_code                     AYG 
_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        2HQK 
_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 
AYG CA1  CA1  C 0 1 N N S 19.666 15.237 44.704 1.831  -2.151 0.498  CA1  AYG 1  
AYG CA2  CA2  C 0 1 N N N 17.648 17.697 46.459 -0.088 0.929  0.429  CA2  AYG 2  
AYG CA3  CA3  C 0 1 N N N 18.674 17.543 42.959 3.542  0.394  0.715  CA3  AYG 3  
AYG CB1  CB1  C 0 1 N N N 19.894 14.134 45.712 2.010  -2.632 -0.943 CB1  AYG 4  
AYG CB2  CB2  C 0 1 N N N 17.132 18.367 47.526 -1.259 1.652  0.353  CB2  AYG 5  
AYG CG2  CG2  C 0 1 Y N N 17.230 18.127 48.894 -2.529 0.965  0.106  CG2  AYG 6  
AYG CD1  CD1  C 0 1 Y N N 17.645 16.884 49.461 -3.702 1.705  -0.095 CD1  AYG 7  
AYG CD2  CD2  C 0 1 Y N N 16.875 19.158 49.801 -2.574 -0.436 0.063  CD2  AYG 8  
AYG CE1  CE1  C 0 1 Y N N 17.718 16.662 50.800 -4.888 1.056  -0.327 CE1  AYG 9  
AYG CE2  CE2  C 0 1 Y N N 17.036 18.978 51.157 -3.766 -1.074 -0.170 CE2  AYG 10 
AYG CZ   CZ   C 0 1 Y N N 17.393 17.730 51.724 -4.927 -0.333 -0.363 CZ   AYG 11 
AYG OH   OH   O 0 1 N N N 17.566 17.516 52.994 -6.104 -0.970 -0.592 OH   AYG 12 
AYG C1   C1   C 0 1 N N N 18.819 16.333 45.186 1.301  -0.740 0.495  C1   AYG 13 
AYG N1   N1   N 0 1 N N N 20.988 15.833 44.386 0.880  -3.030 1.193  N1   AYG 14 
AYG C2   C2   C 0 1 N N N 17.547 18.213 45.111 1.279  1.463  0.562  C2   AYG 15 
AYG N2   N2   N 0 1 N N N 18.411 16.510 46.437 0.046  -0.431 0.401  N2   AYG 16 
AYG O2   O2   O 0 1 N N N 17.074 19.234 44.629 1.613  2.632  0.628  O2   AYG 17 
AYG C3   C3   C 0 1 N N N 17.551 17.552 41.964 4.160  0.443  -0.659 C3   AYG 18 
AYG N3   N3   N 0 1 N N N 18.312 17.334 44.334 2.082  0.377  0.594  N3   AYG 19 
AYG O3   O3   O 0 1 N N N 17.614 18.233 40.956 3.453  0.462  -1.639 O3   AYG 20 
AYG OXT  OXT  O 0 1 N Y N 16.507 16.778 42.287 5.495  0.466  -0.794 OXT  AYG 21 
AYG HA1  HA1  H 0 1 N N N 19.156 14.776 43.845 2.792  -2.177 1.012  HA1  AYG 22 
AYG HA31 1HA3 H 0 0 N N N 19.354 16.726 42.674 3.875  -0.507 1.230  HA31 AYG 23 
AYG HA32 2HA3 H 0 0 N N N 19.111 18.552 42.919 3.849  1.271  1.283  HA32 AYG 24 
AYG HB11 1HB1 H 0 0 N N N 19.949 13.167 45.191 1.049  -2.606 -1.457 HB11 AYG 25 
AYG HB12 2HB1 H 0 0 N N N 20.837 14.316 46.248 2.716  -1.981 -1.458 HB12 AYG 26 
AYG HB13 3HB1 H 0 0 N N N 19.061 14.116 46.430 2.393  -3.653 -0.940 HB13 AYG 27 
AYG HB2  HB2  H 0 1 N N N 16.545 19.235 47.266 -1.241 2.724  0.477  HB2  AYG 28 
AYG HD1  HD1  H 0 1 N N N 17.914 16.080 48.792 -3.673 2.784  -0.067 HD1  AYG 29 
AYG HD2  HD2  H 0 1 N N N 16.476 20.089 49.426 -1.673 -1.012 0.212  HD2  AYG 30 
AYG HE1  HE1  H 0 1 N N N 18.017 15.694 51.174 -5.792 1.626  -0.482 HE1  AYG 31 
AYG HE2  HE2  H 0 1 N N N 16.884 19.822 51.814 -3.802 -2.152 -0.203 HE2  AYG 32 
AYG HOH  HOH  H 0 1 N N N 17.608 16.581 53.155 -6.285 -1.137 -1.527 HOH  AYG 33 
AYG HN11 1HN1 H 0 0 N N N 21.065 15.967 43.398 1.213  -3.982 1.209  HN11 AYG 34 
AYG H2   HN2  H 0 1 N Y N 21.076 16.715 44.850 0.695  -2.695 2.127  H2   AYG 35 
AYG HXT  HXT  H 0 1 N Y N 15.840 16.848 41.614 5.844  0.497  -1.695 HXT  AYG 36 
# 
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 
AYG CA1 CB1  SING N N 1  
AYG CA1 C1   SING N N 2  
AYG CA1 N1   SING N N 3  
AYG CA1 HA1  SING N N 4  
AYG CA2 CB2  DOUB N Z 5  
AYG CA2 C2   SING N N 6  
AYG CA2 N2   SING N N 7  
AYG CA3 C3   SING N N 8  
AYG CA3 N3   SING N N 9  
AYG CA3 HA31 SING N N 10 
AYG CA3 HA32 SING N N 11 
AYG CB1 HB11 SING N N 12 
AYG CB1 HB12 SING N N 13 
AYG CB1 HB13 SING N N 14 
AYG CB2 CG2  SING N N 15 
AYG CB2 HB2  SING N N 16 
AYG CG2 CD1  DOUB Y N 17 
AYG CG2 CD2  SING Y N 18 
AYG CD1 CE1  SING Y N 19 
AYG CD1 HD1  SING N N 20 
AYG CD2 CE2  DOUB Y N 21 
AYG CD2 HD2  SING N N 22 
AYG CE1 CZ   DOUB Y N 23 
AYG CE1 HE1  SING N N 24 
AYG CE2 CZ   SING Y N 25 
AYG CE2 HE2  SING N N 26 
AYG CZ  OH   SING N N 27 
AYG OH  HOH  SING N N 28 
AYG C1  N2   DOUB N N 29 
AYG C1  N3   SING N N 30 
AYG N1  HN11 SING N N 31 
AYG N1  H2   SING N N 32 
AYG C2  O2   DOUB N N 33 
AYG C2  N3   SING N N 34 
AYG C3  O3   DOUB N N 35 
AYG C3  OXT  SING N N 36 
AYG OXT HXT  SING N N 37 
# 
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 
AYG SMILES           ACDLabs              10.04 "O=C1C(\N=C(N1CC(=O)O)C(N)C)=C\c2ccc(O)cc2"                                                                                              
AYG InChI            InChI                1.02b "InChI=1/C14H15N3O4/c1-8(15)13-16-11(14(21)17(13)7-12(19)20)6-9-2-4-10(18)5-3-9/h2-6,8,18H,7,15H2,1H3,(H,19,20)/b11-6-/t8-/m0/s1/f/h19H" 
AYG InChIKey         InChI                1.02b UMPNJELZAAOGQG-BHLMEDQHDG                                                                                                                
AYG SMILES_CANONICAL CACTVS               3.341 "C[C@H](N)C1=NC(=C\c2ccc(O)cc2)/C(=O)N1CC(O)=O"                                                                                          
AYG SMILES           CACTVS               3.341 "C[CH](N)C1=NC(=Cc2ccc(O)cc2)C(=O)N1CC(O)=O"                                                                                             
AYG SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[C@@H](C1=N/C(=C\c2ccc(cc2)O)/C(=O)N1CC(=O)O)N"                                                                                        
AYG SMILES           "OpenEye OEToolkits" 1.5.0 "CC(C1=NC(=Cc2ccc(cc2)O)C(=O)N1CC(=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 
AYG "SYSTEMATIC NAME" ACDLabs              10.04 "{(4Z)-2-[(1S)-1-aminoethyl]-4-[(4-hydroxyphenyl)methylidene]-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid" 
AYG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-[(4Z)-2-[(1S)-1-aminoethyl]-4-[(4-hydroxyphenyl)methylidene]-5-oxo-imidazol-1-yl]ethanoic acid"            
# 
