data_QFG
# 
_chem_comp.id                                    QFG 
_chem_comp.name                                  "{(4E)-2-[(1E)-4-amino-4-oxobutanimidoyl]-4-benzylidene-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                               "C16 H16 N4 O4" 
_chem_comp.mon_nstd_parent_comp_id               "GLN, PHE, GLY" 
_chem_comp.pdbx_synonyms                         "CHROMOPHORE (GLN-PHE-GLY)" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2011-10-13 
_chem_comp.pdbx_modified_date                    2023-11-03 
_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                        328.323 
_chem_comp.one_letter_code                       QFG 
_chem_comp.three_letter_code                     QFG 
_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        3VIC 
_chem_comp.pdbx_subcomponent_list                "GLN PHE GLY" 
_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.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 
QFG C3   C    C 0 1 N N N Y N Y -53.386 17.628 -45.394 -0.289 -3.213 -0.269 C    QFG 1  
QFG N1   N    N 0 1 N N N Y Y N -53.945 18.429 -48.453 -2.786 -1.339 0.638  N    QFG 2  
QFG O3   O    O 0 1 N N N Y N Y -53.114 18.337 -44.394 -0.101 -2.712 -1.353 O    QFG 3  
QFG C1   C1   C 0 1 N N N Y N N -53.880 15.915 -48.079 -0.825 0.004  0.315  C1   QFG 4  
QFG C2   C2   C 0 1 N N N Y N N -52.986 14.424 -46.750 1.330  -0.448 0.491  C2   QFG 5  
QFG N2   N2   N 0 1 N N N Y N N -54.318 14.659 -48.585 -0.226 1.128  0.024  N2   QFG 6  
QFG O2   O2   O 0 1 N N N Y N N -52.326 13.831 -45.799 2.395  -1.008 0.670  O2   QFG 7  
QFG N3   N3   N 0 1 N N N Y N N -53.060 15.746 -46.941 0.094  -0.982 0.605  N3   QFG 8  
QFG CZ   CZ   C 0 1 Y N N N N N -52.374 9.279  -45.279 6.171  0.798  -0.234 CZ   QFG 9  
QFG CA1  CA1  C 0 1 N N N Y N N -54.289 17.225 -48.790 -2.285 -0.184 0.336  CA1  QFG 10 
QFG CA2  CA2  C 0 1 N N N Y N N -53.773 13.729 -47.771 1.114  0.960  0.102  CA2  QFG 11 
QFG CA3  CA3  C 0 1 N N N Y N N -52.361 16.718 -46.048 -0.216 -2.365 0.975  CA3  QFG 12 
QFG CB1  CB1  C 0 1 N N N N N N -55.187 17.090 -50.028 -3.197 0.970  0.006  CB1  QFG 13 
QFG CB2  CB2  C 0 1 N N N N N N -53.970 12.303 -47.962 2.085  1.913  -0.133 CB2  QFG 14 
QFG CD1  CD1  C 0 1 Y N N N N N -52.655 10.186 -47.545 3.885  0.319  -0.763 CD1  QFG 15 
QFG CD2  CD2  C 0 1 Y N N N N N -53.647 11.357 -45.650 4.472  2.365  0.395  CD2  QFG 16 
QFG CD3  CD3  C 0 1 N N N N N N -57.191 18.137 -50.986 -5.566 1.664  -0.230 CD3  QFG 17 
QFG CE1  CE1  C 0 1 Y N N N N N -52.161 9.204  -46.653 5.216  -0.035 -0.791 CE1  QFG 18 
QFG NE1  NE1  N 0 1 N N N N N N -58.210 18.995 -50.933 -6.903 1.493  -0.211 NE1  QFG 19 
QFG OE1  OE1  O 0 1 N N N N N N -56.936 17.448 -51.953 -5.097 2.747  -0.513 OE1  QFG 20 
QFG CE2  CE2  C 0 1 Y N N N N N -53.102 10.379 -44.775 5.798  1.994  0.357  CE2  QFG 21 
QFG CG1  CG1  C 0 1 N N N N N N -56.341 18.031 -49.745 -4.654 0.511  0.100  CG1  QFG 22 
QFG CG2  CG2  C 0 1 Y N N N N N -53.403 11.278 -47.040 3.498  1.528  -0.167 CG2  QFG 23 
QFG OXT  OXT  O 0 1 N Y N Y N Y -54.597 17.254 -45.342 -0.567 -4.522 -0.174 OXT  QFG 24 
QFG H    HN   H 0 1 N Y N Y Y N -54.329 19.115 -49.071 -3.748 -1.462 0.651  HN   QFG 25 
QFG HZ   HZ   H 0 1 N N N N N N -51.993 8.516  -44.616 7.212  0.512  -0.255 HZ   QFG 26 
QFG HA31 HA3  H 0 1 N N N Y N N -51.659 17.322 -46.641 -1.174 -2.397 1.493  HA3  QFG 27 
QFG HA32 HA3A H 0 0 N N N Y N N -51.807 16.170 -45.271 0.565  -2.750 1.631  HA3A QFG 28 
QFG HB1  HB1  H 0 1 N N N N N N -54.651 17.377 -50.945 -3.026 1.782  0.712  HB1  QFG 29 
QFG HB1A HB1A H 0 0 N N N N N N -55.536 16.055 -50.159 -2.991 1.318  -1.006 HB1A QFG 30 
QFG HB2  HB2  H 0 1 N N N N N N -54.552 11.971 -48.809 1.803  2.944  -0.291 HB2  QFG 31 
QFG HD1  HD1  H 0 1 N N N N N N -52.463 10.103 -48.605 3.141  -0.332 -1.199 HD1  QFG 32 
QFG HD2  HD2  H 0 1 N N N N N N -54.248 12.161 -45.253 4.183  3.297  0.856  HD2  QFG 33 
QFG HE1  HE1  H 0 1 N N N N N N -51.601 8.370  -47.051 5.516  -0.966 -1.250 HE1  QFG 34 
QFG HNE1 HNE1 H 0 0 N N N N N N -58.817 19.099 -51.721 -7.490 2.235  -0.423 HNE1 QFG 35 
QFG HNEA HNEA H 0 0 N N N N N N -58.367 19.534 -50.106 -7.278 0.628  0.015  HNEA QFG 36 
QFG HE2  HE2  H 0 1 N N N N N N -53.247 10.478 -43.709 6.550  2.637  0.790  HE2  QFG 37 
QFG HG1  HG1  H 0 1 N N N N N N -56.945 17.639 -48.913 -4.826 -0.301 -0.606 HG1  QFG 38 
QFG HG1A HG1A H 0 0 N N N N N N -55.953 19.024 -49.474 -4.860 0.163  1.112  HG1A QFG 39 
QFG HXT  HXT  H 0 1 N Y N Y N Y -55.003 17.603 -44.557 -0.607 -5.024 -1.000 HXT  QFG 40 
# 
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 
QFG C3  O3   DOUB N N 1  
QFG C3  CA3  SING N N 2  
QFG C3  OXT  SING N N 3  
QFG N1  CA1  DOUB N N 4  
QFG C1  N2   DOUB N N 5  
QFG C1  N3   SING N N 6  
QFG C1  CA1  SING N N 7  
QFG C2  O2   DOUB N N 8  
QFG C2  N3   SING N N 9  
QFG C2  CA2  SING N N 10 
QFG N2  CA2  SING N N 11 
QFG N3  CA3  SING N N 12 
QFG CZ  CE1  DOUB Y N 13 
QFG CZ  CE2  SING Y N 14 
QFG CA1 CB1  SING N N 15 
QFG CA2 CB2  DOUB N E 16 
QFG CB1 CG1  SING N N 17 
QFG CB2 CG2  SING N N 18 
QFG CD1 CE1  SING Y N 19 
QFG CD1 CG2  DOUB Y N 20 
QFG CD2 CE2  DOUB Y N 21 
QFG CD2 CG2  SING Y N 22 
QFG CD3 NE1  SING N N 23 
QFG CD3 OE1  DOUB N N 24 
QFG CD3 CG1  SING N N 25 
QFG N1  H    SING N N 26 
QFG CZ  HZ   SING N N 27 
QFG CA3 HA31 SING N N 28 
QFG CA3 HA32 SING N N 29 
QFG CB1 HB1  SING N N 30 
QFG CB1 HB1A SING N N 31 
QFG CB2 HB2  SING N N 32 
QFG CD1 HD1  SING N N 33 
QFG CD2 HD2  SING N N 34 
QFG CE1 HE1  SING N N 35 
QFG NE1 HNE1 SING N N 36 
QFG NE1 HNEA SING N N 37 
QFG CE2 HE2  SING N N 38 
QFG CG1 HG1  SING N N 39 
QFG CG1 HG1A SING N N 40 
QFG OXT HXT  SING N N 41 
# 
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 
QFG SMILES           ACDLabs              12.01 "O=C1C(\N=C(C(=[N@H])CCC(=O)N)N1CC(=O)O)=C/c2ccccc2"                                                                                             
QFG InChI            InChI                1.03  "InChI=1S/C16H16N4O4/c17-11(6-7-13(18)21)15-19-12(8-10-4-2-1-3-5-10)16(24)20(15)9-14(22)23/h1-5,8,17H,6-7,9H2,(H2,18,21)(H,22,23)/b12-8+,17-11+" 
QFG InChIKey         InChI                1.03  IGVCVMFOYFLVPY-INQCZNILSA-N                                                                                                                      
QFG SMILES_CANONICAL CACTVS               3.370 "NC(=O)CCC(=N)C1=NC(=C/c2ccccc2)/C(=O)N1CC(O)=O"                                                                                                 
QFG SMILES           CACTVS               3.370 "NC(=O)CCC(=N)C1=NC(=Cc2ccccc2)C(=O)N1CC(O)=O"                                                                                                   
QFG SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "[H]/N=C(\CCC(=O)N)/C1=N/C(=C/c2ccccc2)/C(=O)N1CC(=O)O"                                                                                          
QFG SMILES           "OpenEye OEToolkits" 1.7.2 "c1ccc(cc1)C=C2C(=O)N(C(=N2)C(=N)CCC(=O)N)CC(=O)O"                                                                                               
# 
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 
QFG "SYSTEMATIC NAME" ACDLabs              12.01 "{(4E)-2-[(1E)-4-amino-4-oxobutanimidoyl]-4-benzylidene-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid"              
QFG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "2-[(4E)-2-(4-azanyl-4-oxidanylidene-butanimidoyl)-5-oxidanylidene-4-(phenylmethylidene)imidazol-1-yl]ethanoic 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 
QFG "Create component" 2011-10-13 PDBJ 
QFG "Modify synonyms"  2020-06-05 PDBE 
QFG "Modify backbone"  2023-11-03 PDBE 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      QFG 
_pdbx_chem_comp_synonyms.name         "CHROMOPHORE (GLN-PHE-GLY)" 
_pdbx_chem_comp_synonyms.provenance   ? 
_pdbx_chem_comp_synonyms.type         ? 
# 
