data_GZG # _chem_comp.id GZG _chem_comp.name "4-{benzyl[2-(7,8-dimethyl-2,4-dioxo-3,4-dihydrobenzo[g]pteridin-10(2H)-yl)ethyl]amino}butanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C25 H27 N5 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-06-06 _chem_comp.pdbx_modified_date 2018-08-31 _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 461.513 _chem_comp.one_letter_code ? _chem_comp.three_letter_code GZG _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 6DN2 _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 GZG C4 C1 C 0 1 N N N 7.856 -22.897 4.442 -0.682 0.063 -0.670 C4 GZG 1 GZG C5 C2 C 0 1 N N N 6.805 -23.932 4.139 -0.034 -0.435 0.624 C5 GZG 2 GZG C6 C3 C 0 1 Y N N 7.753 -24.597 1.919 2.253 0.502 0.695 C6 GZG 3 GZG C7 C4 C 0 1 Y N N 8.249 -25.628 1.082 3.647 0.373 0.505 C7 GZG 4 GZG C8 C5 C 0 1 N N N 7.855 -27.251 2.700 3.417 -1.806 -0.198 C8 GZG 5 GZG C9 C6 C 0 1 N N N 7.789 -28.578 3.197 3.969 -3.090 -0.685 C9 GZG 6 GZG C10 C7 C 0 1 N N N 6.805 -27.904 5.135 1.773 -3.919 -0.729 C10 GZG 7 GZG C11 C8 C 0 1 N N N 7.345 -26.298 3.612 1.959 -1.724 -0.017 C11 GZG 8 GZG C12 C9 C 0 1 Y N N 8.664 -25.307 -0.228 4.485 1.472 0.783 C12 GZG 9 GZG C13 C10 C 0 1 Y N N 8.567 -24.004 -0.713 3.947 2.640 1.229 C13 GZG 10 GZG C14 C11 C 0 1 N N N 8.854 -23.736 -2.167 4.849 3.811 1.524 C14 GZG 11 GZG C15 C12 C 0 1 Y N N 8.094 -22.977 0.140 2.574 2.766 1.416 C15 GZG 12 GZG C16 C13 C 0 1 N N N 8.025 -21.544 -0.325 2.004 4.070 1.911 C16 GZG 13 GZG N1 N1 N 0 1 N N N 7.304 -24.956 3.212 1.413 -0.558 0.430 N1 GZG 14 GZG C19 C14 C 0 1 Y N N 9.910 -25.226 5.775 -2.477 2.359 -1.508 C19 GZG 15 GZG O1 O1 O 0 1 N N N 8.923 -17.712 6.747 -6.575 -1.025 1.395 O1 GZG 16 GZG O2 O2 O 0 1 N N N 6.207 -28.223 6.322 1.034 -4.859 -0.965 O2 GZG 17 GZG C20 C15 C 0 1 Y N N 10.307 -26.149 4.815 -3.278 3.164 -0.720 C20 GZG 18 GZG C17 C16 C 0 1 Y N N 7.689 -23.289 1.436 1.731 1.708 1.158 C17 GZG 19 GZG C18 C17 C 0 1 N N N 9.889 -23.749 5.457 -2.758 0.882 -1.608 C18 GZG 20 GZG O O3 O 0 1 N N N 7.255 -18.723 7.840 -6.822 -3.205 1.660 O GZG 21 GZG C C18 C 0 1 N N N 7.971 -18.618 6.860 -6.111 -2.133 1.274 C GZG 22 GZG C1 C19 C 0 1 N N N 7.833 -19.494 5.647 -4.734 -2.314 0.689 C1 GZG 23 GZG C2 C20 C 0 1 N N N 8.929 -20.549 5.469 -4.147 -0.946 0.335 C2 GZG 24 GZG C3 C21 C 0 1 N N N 8.771 -21.786 6.370 -2.749 -1.129 -0.259 C3 GZG 25 GZG N N2 N 0 1 N N N 8.592 -23.088 5.693 -2.132 0.187 -0.475 N GZG 26 GZG C24 C22 C 0 1 Y N N 9.574 -25.691 7.042 -1.421 2.910 -2.210 C24 GZG 27 GZG C23 C23 C 0 1 Y N N 9.632 -27.046 7.339 -1.166 4.266 -2.123 C23 GZG 28 GZG C22 C24 C 0 1 Y N N 10.021 -27.954 6.373 -1.967 5.071 -1.335 C22 GZG 29 GZG C21 C25 C 0 1 Y N N 10.358 -27.505 5.111 -3.023 4.520 -0.633 C21 GZG 30 GZG N2 N3 N 0 1 N N N 8.317 -26.954 1.438 4.179 -0.775 0.066 N2 GZG 31 GZG N4 N4 N 0 1 N N N 6.839 -26.613 4.812 1.224 -2.788 -0.294 N4 GZG 32 GZG N3 N5 N 0 1 N N N 7.246 -28.938 4.417 3.088 -4.089 -0.925 N3 GZG 33 GZG O3 O4 O 0 1 N N N 8.312 -29.533 2.474 5.162 -3.241 -0.862 O3 GZG 34 GZG H1 H1 H 0 1 N N N 8.584 -22.903 3.617 -0.266 1.036 -0.933 H1 GZG 35 GZG H2 H2 H 0 1 N N N 7.361 -21.916 4.487 -0.482 -0.647 -1.472 H2 GZG 36 GZG H3 H3 H 0 1 N N N 5.935 -23.435 3.686 -0.234 0.275 1.427 H3 GZG 37 GZG H4 H4 H 0 1 N N N 6.502 -24.418 5.078 -0.450 -1.407 0.888 H4 GZG 38 GZG H5 H5 H 0 1 N N N 9.063 -26.083 -0.865 5.552 1.387 0.642 H5 GZG 39 GZG H6 H6 H 0 1 N N N 7.934 -23.874 -2.754 4.964 4.417 0.625 H6 GZG 40 GZG H7 H7 H 0 1 N N N 9.213 -22.703 -2.285 4.411 4.417 2.317 H7 GZG 41 GZG H8 H8 H 0 1 N N N 9.625 -24.435 -2.523 5.825 3.446 1.844 H8 GZG 42 GZG H9 H9 H 0 1 N N N 7.042 -21.353 -0.780 1.765 4.708 1.061 H9 GZG 43 GZG H10 H10 H 0 1 N N N 8.168 -20.872 0.534 1.099 3.876 2.487 H10 GZG 44 GZG H11 H11 H 0 1 N N N 8.815 -21.361 -1.068 2.737 4.569 2.545 H11 GZG 45 GZG H12 H12 H 0 1 N N N 10.579 -25.808 3.827 -4.103 2.733 -0.172 H12 GZG 46 GZG H13 H13 H 0 1 N N N 7.319 -22.504 2.079 0.667 1.815 1.306 H13 GZG 47 GZG H14 H14 H 0 1 N N N 10.150 -23.623 4.396 -3.835 0.715 -1.586 H14 GZG 48 GZG H15 H15 H 0 1 N N N 10.646 -23.253 6.082 -2.349 0.496 -2.541 H15 GZG 49 GZG H16 H16 H 0 1 N N N 7.495 -18.064 8.480 -7.700 -3.039 2.029 H16 GZG 50 GZG H17 H17 H 0 1 N N N 7.839 -18.846 4.758 -4.091 -2.807 1.418 H17 GZG 51 GZG H18 H18 H 0 1 N N N 6.867 -20.016 5.714 -4.799 -2.925 -0.211 H18 GZG 52 GZG H19 H19 H 0 1 N N N 8.919 -20.883 4.421 -4.790 -0.452 -0.394 H19 GZG 53 GZG H20 H20 H 0 1 N N N 9.898 -20.080 5.695 -4.082 -0.335 1.235 H20 GZG 54 GZG H21 H21 H 0 1 N N N 9.672 -21.858 6.996 -2.135 -1.709 0.430 H21 GZG 55 GZG H22 H22 H 0 1 N N N 7.892 -21.621 7.010 -2.825 -1.655 -1.210 H22 GZG 56 GZG H24 H24 H 0 1 N N N 9.265 -24.990 7.803 -0.795 2.281 -2.825 H24 GZG 57 GZG H25 H25 H 0 1 N N N 9.372 -27.392 8.329 -0.341 4.697 -2.671 H25 GZG 58 GZG H26 H26 H 0 1 N N N 10.061 -29.008 6.603 -1.768 6.130 -1.267 H26 GZG 59 GZG H27 H27 H 0 1 N N N 10.662 -28.211 4.352 -3.649 5.149 -0.017 H27 GZG 60 GZG H28 H28 H 0 1 N N N 7.189 -29.886 4.732 3.415 -4.944 -1.245 H28 GZG 61 # 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 GZG C14 C13 SING N N 1 GZG C13 C12 DOUB Y N 2 GZG C13 C15 SING Y N 3 GZG C16 C15 SING N N 4 GZG C12 C7 SING Y N 5 GZG C15 C17 DOUB Y N 6 GZG C7 N2 SING N N 7 GZG C7 C6 DOUB Y N 8 GZG C17 C6 SING Y N 9 GZG N2 C8 DOUB N N 10 GZG C6 N1 SING N N 11 GZG O3 C9 DOUB N N 12 GZG C8 C9 SING N N 13 GZG C8 C11 SING N N 14 GZG C9 N3 SING N N 15 GZG N1 C11 SING N N 16 GZG N1 C5 SING N N 17 GZG C11 N4 DOUB N N 18 GZG C5 C4 SING N N 19 GZG N3 C10 SING N N 20 GZG C4 N SING N N 21 GZG N4 C10 SING N N 22 GZG C20 C21 DOUB Y N 23 GZG C20 C19 SING Y N 24 GZG C21 C22 SING Y N 25 GZG C10 O2 DOUB N N 26 GZG C18 N SING N N 27 GZG C18 C19 SING N N 28 GZG C2 C1 SING N N 29 GZG C2 C3 SING N N 30 GZG C1 C SING N N 31 GZG N C3 SING N N 32 GZG C19 C24 DOUB Y N 33 GZG C22 C23 DOUB Y N 34 GZG O1 C DOUB N N 35 GZG C O SING N N 36 GZG C24 C23 SING Y N 37 GZG C4 H1 SING N N 38 GZG C4 H2 SING N N 39 GZG C5 H3 SING N N 40 GZG C5 H4 SING N N 41 GZG C12 H5 SING N N 42 GZG C14 H6 SING N N 43 GZG C14 H7 SING N N 44 GZG C14 H8 SING N N 45 GZG C16 H9 SING N N 46 GZG C16 H10 SING N N 47 GZG C16 H11 SING N N 48 GZG C20 H12 SING N N 49 GZG C17 H13 SING N N 50 GZG C18 H14 SING N N 51 GZG C18 H15 SING N N 52 GZG O H16 SING N N 53 GZG C1 H17 SING N N 54 GZG C1 H18 SING N N 55 GZG C2 H19 SING N N 56 GZG C2 H20 SING N N 57 GZG C3 H21 SING N N 58 GZG C3 H22 SING N N 59 GZG C24 H24 SING N N 60 GZG C23 H25 SING N N 61 GZG C22 H26 SING N N 62 GZG C21 H27 SING N N 63 GZG N3 H28 SING N N 64 # 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 GZG SMILES ACDLabs 12.01 "C(N(Cc1ccccc1)CCCC(=O)O)CN3c4c(N=C2C(NC(=O)N=C23)=O)cc(c(c4)C)C" GZG InChI InChI 1.03 "InChI=1S/C25H27N5O4/c1-16-13-19-20(14-17(16)2)30(23-22(26-19)24(33)28-25(34)27-23)12-11-29(10-6-9-21(31)32)15-18-7-4-3-5-8-18/h3-5,7-8,13-14H,6,9-12,15H2,1-2H3,(H,31,32)(H,28,33,34)" GZG InChIKey InChI 1.03 UHJZDXGBGFJXSS-UHFFFAOYSA-N GZG SMILES_CANONICAL CACTVS 3.385 "Cc1cc2N=C3C(=O)NC(=O)N=C3N(CCN(CCCC(O)=O)Cc4ccccc4)c2cc1C" GZG SMILES CACTVS 3.385 "Cc1cc2N=C3C(=O)NC(=O)N=C3N(CCN(CCCC(O)=O)Cc4ccccc4)c2cc1C" GZG SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)CCN(CCCC(=O)O)Cc4ccccc4" GZG SMILES "OpenEye OEToolkits" 2.0.6 "Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)CCN(CCCC(=O)O)Cc4ccccc4" # 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 GZG "SYSTEMATIC NAME" ACDLabs 12.01 "4-{benzyl[2-(7,8-dimethyl-2,4-dioxo-3,4-dihydrobenzo[g]pteridin-10(2H)-yl)ethyl]amino}butanoic acid" GZG "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "4-[2-[7,8-dimethyl-2,4-bis(oxidanylidene)benzo[g]pteridin-10-yl]ethyl-(phenylmethyl)amino]butanoic 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 GZG "Create component" 2018-06-06 RCSB GZG "Initial release" 2018-09-05 RCSB #