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 ? #