data_QLG # _chem_comp.id QLG _chem_comp.name "[(4Z)-2-[(1Z)-4-AMINO-4-OXOBUTANIMIDOYL]-4-(2-METHYLPROPYLIDENE)-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 "C13 H18 N4 O4" _chem_comp.mon_nstd_parent_comp_id "GLN, LEU, GLY" _chem_comp.pdbx_synonyms "CHROMOPHORE (GLN-LEU-GLY)" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-09-14 _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 294.306 _chem_comp.one_letter_code QLG _chem_comp.three_letter_code QLG _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 2IB6 _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.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 QLG N1 N N 0 1 N N N Y Y N 38.949 60.949 10.695 0.973 -2.469 -1.163 N QLG 1 QLG CA1 CA1 C 0 1 N N N Y N N 38.381 62.167 10.359 0.910 -2.036 0.050 CA1 QLG 2 QLG CA2 CA2 C 0 1 N N N Y N N 35.904 63.636 11.390 0.228 1.408 0.500 CA2 QLG 3 QLG CA3 CA3 C 0 1 N N N Y N N 36.772 60.532 12.917 3.414 -0.382 0.468 CA3 QLG 4 QLG C3 C C 0 1 N N N Y N Y 37.737 60.858 14.035 3.771 -0.741 1.878 C QLG 5 QLG O3 O O 0 1 N N N Y N Y 37.630 60.050 14.960 3.328 -0.223 2.893 O QLG 6 QLG CB1 CB1 C 0 1 N N N N N N 39.736 62.676 9.999 0.816 -2.929 1.257 CB1 QLG 7 QLG CB2 CB2 C 0 1 N N N N N N 35.274 64.925 10.903 -0.540 2.494 0.603 CB2 QLG 8 QLG CG1 CG1 C 0 1 N N N N N N 40.665 63.792 9.605 -0.638 -3.164 1.653 CG1 QLG 9 QLG CG2 CG2 C 0 1 N N N N N N 34.015 65.468 11.535 -2.044 2.480 0.491 CG2 QLG 10 QLG CD1 CD1 C 0 1 N N N N N N 32.770 64.658 11.347 -2.496 3.340 -0.690 CD1 QLG 11 QLG CD2 CD2 C 0 1 N N N N N N 33.933 65.267 13.035 -2.679 2.976 1.790 CD2 QLG 12 QLG CD3 CD3 C 0 1 N N N N N N 40.706 64.375 8.213 -0.791 -4.005 2.908 CD3 QLG 13 QLG NE1 NE1 N 0 1 N N N N N N 39.598 64.588 7.539 -2.113 -4.203 3.246 NE1 QLG 14 QLG OE1 OE1 O 0 1 N N N N N N 41.868 64.600 7.651 0.151 -4.458 3.552 OE1 QLG 15 QLG C1 C1 C 0 1 N N N Y N N 37.715 62.381 11.683 0.903 -0.564 0.263 C1 QLG 16 QLG C2 C2 C 0 1 N N N Y N N 35.430 62.246 11.619 1.711 1.446 0.615 C2 QLG 17 QLG N2 N2 N 0 1 N N N Y N N 37.269 63.610 11.456 -0.198 0.119 0.280 N2 QLG 18 QLG O2 O2 O 0 1 N N N Y N N 34.266 61.847 11.629 2.399 2.430 0.809 O2 QLG 19 QLG N3 N3 N 0 1 N N N Y N N 36.618 61.475 11.822 2.056 0.130 0.448 N3 QLG 20 QLG OXT OXT O 0 1 N Y N Y N Y ? ? ? 4.679 -1.750 1.883 OXT QLG 21 QLG HD11 HD11 H 0 0 N N N N N N 32.310 64.459 12.326 -3.585 3.311 -0.795 HD11 QLG 22 QLG HD12 HD12 H 0 0 N N N N N N 32.062 65.215 10.716 -2.060 2.979 -1.628 HD12 QLG 23 QLG HD13 HD13 H 0 0 N N N N N N 33.023 63.704 10.861 -2.199 4.388 -0.562 HD13 QLG 24 QLG HG2 HG2 H 0 1 N N N N N N 34.066 66.477 11.100 -2.393 1.454 0.314 HG2 QLG 25 QLG HD21 HD21 H 0 0 N N N N N N 33.913 64.191 13.261 -2.389 4.009 2.011 HD21 QLG 26 QLG HD22 HD22 H 0 0 N N N N N N 34.810 65.726 13.515 -3.771 2.940 1.725 HD22 QLG 27 QLG HD23 HD23 H 0 0 N N N N N N 33.016 65.739 13.418 -2.375 2.352 2.638 HD23 QLG 28 QLG HB2 HB2 H 0 1 N N N N N N 35.734 65.465 10.089 -0.060 3.456 0.780 HB2 QLG 29 QLG H HN H 0 1 N Y N Y Y N 38.666 60.771 11.638 1.010 -1.683 -1.821 HN QLG 30 QLG HB11 HB11 H 0 0 N N N N N N 40.243 62.396 10.934 1.342 -3.869 1.060 HB11 QLG 31 QLG HB12 HB12 H 0 0 N N N N N N 39.518 62.489 8.937 1.343 -2.432 2.079 HB12 QLG 32 QLG HG11 HG11 H 0 0 N N N N N N 40.400 64.633 10.262 -1.201 -3.640 0.842 HG11 QLG 33 QLG HG12 HG12 H 0 0 N N N N N N 41.650 63.307 9.679 -1.107 -2.194 1.861 HG12 QLG 34 QLG HE11 HE11 H 0 0 N N N N N N 39.834 64.974 6.647 -2.876 -3.818 2.699 HE11 QLG 35 QLG HE12 HE12 H 0 0 N N N N N N 38.672 64.396 7.864 -2.366 -4.748 4.063 HE12 QLG 36 QLG HA31 HA31 H 0 0 N N N Y N N 35.780 60.431 13.382 4.092 0.395 0.104 HA31 QLG 37 QLG HA32 HA32 H 0 0 N N N Y N N 37.200 59.636 12.443 3.471 -1.269 -0.168 HA32 QLG 38 QLG HXT HXT H 0 1 N Y N Y N Y ? ? ? 4.933 -2.009 2.795 HXT QLG 39 # 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 QLG N1 CA1 DOUB N N 1 QLG N1 H SING N N 2 QLG CA1 C1 SING N N 3 QLG CA1 CB1 SING N N 4 QLG CA2 CB2 DOUB N N 5 QLG CA2 N2 SING N N 6 QLG CA2 C2 SING N N 7 QLG CA3 N3 SING N N 8 QLG CA3 C3 SING N N 9 QLG CA3 HA31 SING N N 10 QLG CA3 HA32 SING N N 11 QLG C3 OXT SING N N 12 QLG C3 O3 DOUB N N 13 QLG CB1 CG1 SING N N 14 QLG CB1 HB11 SING N N 15 QLG CB1 HB12 SING N N 16 QLG CB2 CG2 SING N N 17 QLG CB2 HB2 SING N N 18 QLG CG1 CD3 SING N N 19 QLG CG1 HG11 SING N N 20 QLG CG1 HG12 SING N N 21 QLG CG2 CD1 SING N N 22 QLG CG2 CD2 SING N N 23 QLG CG2 HG2 SING N N 24 QLG CD1 HD11 SING N N 25 QLG CD1 HD12 SING N N 26 QLG CD1 HD13 SING N N 27 QLG CD2 HD21 SING N N 28 QLG CD2 HD22 SING N N 29 QLG CD2 HD23 SING N N 30 QLG CD3 NE1 SING N N 31 QLG CD3 OE1 DOUB N N 32 QLG NE1 HE11 SING N N 33 QLG NE1 HE12 SING N N 34 QLG C1 N2 DOUB N N 35 QLG C1 N3 SING N N 36 QLG C2 N3 SING N N 37 QLG C2 O2 DOUB N N 38 QLG OXT HXT SING N N 39 # 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 QLG SMILES ACDLabs 10.04 "O=C(N)CCC(=[N@H])C1=N/C(C(=O)N1CC(=O)O)=C/C(C)C" QLG SMILES_CANONICAL CACTVS 3.341 "CC(C)\C=C/1N=C(N(CC(O)=O)C/1=O)C(=N)CCC(N)=O" QLG SMILES CACTVS 3.341 "CC(C)C=C1N=C(N(CC(O)=O)C1=O)C(=N)CCC(N)=O" QLG SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "[H]/N=C(/CCC(=O)N)\C1=NC(=CC(C)C)C(=O)N1CC(=O)O" QLG SMILES "OpenEye OEToolkits" 1.5.0 "[H]N=C(CCC(=O)N)C1=NC(=CC(C)C)C(=O)N1CC(=O)O" QLG InChI InChI 1.03 "InChI=1S/C13H18N4O4/c1-7(2)5-9-13(21)17(6-11(19)20)12(16-9)8(14)3-4-10(15)18/h5,7,14H,3-4,6H2,1-2H3,(H2,15,18)(H,19,20)/b9-5+,14-8-" QLG InChIKey InChI 1.03 XVNGQKZRCCJECM-AERIRECASA-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 QLG "SYSTEMATIC NAME" ACDLabs 10.04 "[(4E)-2-[(1Z)-4-amino-4-oxobutanimidoyl]-4-(2-methylpropylidene)-5-oxo-4,5-dihydro-1H-imidazol-1-yl]acetic acid" QLG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-[2-(4-amino-4-oxo-butanimidoyl)-4-(2-methylpropylidene)-5-oxo-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 QLG "Create component" 2006-09-14 RCSB QLG "Modify descriptor" 2011-06-04 RCSB QLG "Modify synonyms" 2020-06-05 PDBE QLG "Modify backbone" 2023-11-03 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id QLG _pdbx_chem_comp_synonyms.name "CHROMOPHORE (GLN-LEU-GLY)" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? #