data_GZ4 # _chem_comp.id GZ4 _chem_comp.name "7,8-dimethyl-2,4-dioxo-10-(3-phenylpropyl)-1,2,3,4-tetrahydrobenzo[g]pteridin-10-ium" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H21 N4 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 1 _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 361.417 _chem_comp.one_letter_code ? _chem_comp.three_letter_code GZ4 _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 6DN3 _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 GZ4 C4 C1 C 0 1 Y N N 19.026 20.695 -21.062 -2.463 -1.296 0.335 C4 GZ4 1 GZ4 C5 C2 C 0 1 Y N N 18.383 19.782 -20.093 -1.249 -1.238 -0.391 C5 GZ4 2 GZ4 C6 C3 C 0 1 N N N 19.991 20.425 -18.386 -1.157 -3.610 -0.389 C6 GZ4 3 GZ4 N1 N1 N 0 1 N N N 18.863 19.759 -18.803 -0.625 -2.427 -0.735 N1 GZ4 4 GZ4 C7 C4 C 0 1 N N N 20.259 21.356 -20.659 -2.999 -2.633 0.687 C7 GZ4 5 GZ4 C8 C5 C 0 1 Y N N 16.810 19.269 -21.861 -1.341 1.053 -0.393 C8 GZ4 6 GZ4 N2 N2 N 0 1 N N N 20.645 21.166 -19.339 -2.304 -3.723 0.299 N2 GZ4 7 GZ4 C9 C6 C 0 1 Y N N 15.749 18.526 -22.376 -0.820 2.312 -0.735 C9 GZ4 8 GZ4 C10 C7 C 0 1 Y N N 15.348 18.663 -23.701 -1.490 3.438 -0.367 C10 GZ4 9 GZ4 C11 C8 C 0 1 N N N 14.271 17.752 -24.236 -0.924 4.784 -0.739 C11 GZ4 10 GZ4 C12 C9 C 0 1 N N N 16.636 18.158 -19.625 0.536 -0.036 -1.486 C12 GZ4 11 GZ4 N3 N3 N 1 1 Y N N 17.295 19.092 -20.539 -0.721 -0.080 -0.735 N3 GZ4 12 GZ4 C13 C10 C 0 1 N N N 15.363 18.732 -19.036 1.713 0.010 -0.510 C13 GZ4 13 GZ4 C14 C11 C 0 1 N N N 14.433 17.665 -18.497 3.026 0.056 -1.294 C14 GZ4 14 GZ4 C15 C12 C 0 1 Y N N 13.800 16.885 -19.623 4.185 0.101 -0.332 C15 GZ4 15 GZ4 O1 O1 O 0 1 N N N 20.946 22.054 -21.409 -4.036 -2.744 1.309 O1 GZ4 16 GZ4 N N4 N 0 1 Y N N 18.587 20.898 -22.267 -3.105 -0.199 0.685 N GZ4 17 GZ4 O O2 O 0 1 N N N 20.375 20.372 -17.230 -0.573 -4.626 -0.714 O GZ4 18 GZ4 C3 C13 C 0 1 Y N N 17.471 20.190 -22.690 -2.600 0.989 0.354 C3 GZ4 19 GZ4 C2 C14 C 0 1 Y N N 17.035 20.365 -24.003 -3.244 2.191 0.703 C2 GZ4 20 GZ4 C1 C15 C 0 1 Y N N 15.996 19.603 -24.526 -2.688 3.378 0.342 C1 GZ4 21 GZ4 C C16 C 0 1 N N N 15.603 19.790 -25.968 -3.384 4.660 0.719 C GZ4 22 GZ4 C20 C17 C 0 1 Y N N 14.275 15.633 -19.977 4.760 -1.074 0.112 C20 GZ4 23 GZ4 C19 C18 C 0 1 Y N N 13.723 14.943 -21.040 5.823 -1.033 0.995 C19 GZ4 24 GZ4 C18 C19 C 0 1 Y N N 12.691 15.494 -21.762 6.310 0.184 1.434 C18 GZ4 25 GZ4 C17 C20 C 0 1 Y N N 12.217 16.741 -21.428 5.735 1.359 0.989 C17 GZ4 26 GZ4 C16 C21 C 0 1 Y N N 12.762 17.431 -20.361 4.676 1.318 0.102 C16 GZ4 27 GZ4 H4 H1 H 0 1 N N N 18.359 19.223 -18.126 0.207 -2.404 -1.232 H4 GZ4 28 GZ4 H5 H2 H 0 1 N N N 21.490 21.617 -19.052 -2.640 -4.605 0.521 H5 GZ4 29 GZ4 H6 H3 H 0 1 N N N 15.228 17.831 -21.734 0.104 2.386 -1.289 H6 GZ4 30 GZ4 H8 H4 H 0 1 N N N 14.730 16.835 -24.633 -1.312 5.085 -1.712 H8 GZ4 31 GZ4 H7 H5 H 0 1 N N N 13.575 17.492 -23.425 -1.214 5.520 0.011 H7 GZ4 32 GZ4 H9 H6 H 0 1 N N N 13.723 18.265 -25.040 0.163 4.721 -0.785 H9 GZ4 33 GZ4 H10 H7 H 0 1 N N N 16.388 17.239 -20.176 0.617 -0.925 -2.112 H10 GZ4 34 GZ4 H11 H8 H 0 1 N N N 17.328 17.918 -18.805 0.552 0.854 -2.116 H11 GZ4 35 GZ4 H12 H9 H 0 1 N N N 15.631 19.412 -18.214 1.632 0.899 0.116 H12 GZ4 36 GZ4 H13 H10 H 0 1 N N N 14.835 19.295 -19.820 1.697 -0.880 0.120 H13 GZ4 37 GZ4 H15 H11 H 0 1 N N N 13.642 18.144 -17.901 3.107 -0.833 -1.919 H15 GZ4 38 GZ4 H14 H12 H 0 1 N N N 15.006 16.976 -17.859 3.041 0.946 -1.924 H14 GZ4 39 GZ4 H3 H13 H 0 1 N N N 17.513 21.107 -24.626 -4.174 2.170 1.253 H3 GZ4 40 GZ4 H2 H14 H 0 1 N N N 16.191 19.108 -26.600 -3.029 4.994 1.694 H2 GZ4 41 GZ4 H1 H15 H 0 1 N N N 14.532 19.569 -26.088 -3.166 5.424 -0.028 H1 GZ4 42 GZ4 H H16 H 0 1 N N N 15.799 20.830 -26.270 -4.460 4.491 0.762 H GZ4 43 GZ4 H20 H17 H 0 1 N N N 15.085 15.191 -19.416 4.379 -2.025 -0.230 H20 GZ4 44 GZ4 H19 H18 H 0 1 N N N 14.104 13.968 -21.304 6.272 -1.952 1.342 H19 GZ4 45 GZ4 H18 H19 H 0 1 N N N 12.255 14.950 -22.587 7.137 0.216 2.127 H18 GZ4 46 GZ4 H17 H20 H 0 1 N N N 11.416 17.183 -22.002 6.115 2.310 1.332 H17 GZ4 47 GZ4 H16 H21 H 0 1 N N N 12.375 18.405 -20.100 4.226 2.237 -0.245 H16 GZ4 48 # 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 GZ4 C C1 SING N N 1 GZ4 C1 C2 DOUB Y N 2 GZ4 C1 C10 SING Y N 3 GZ4 C11 C10 SING N N 4 GZ4 C2 C3 SING Y N 5 GZ4 C10 C9 DOUB Y N 6 GZ4 C3 N DOUB Y N 7 GZ4 C3 C8 SING Y N 8 GZ4 C9 C8 SING Y N 9 GZ4 N C4 SING Y N 10 GZ4 C8 N3 DOUB Y N 11 GZ4 C18 C17 DOUB Y N 12 GZ4 C18 C19 SING Y N 13 GZ4 C17 C16 SING Y N 14 GZ4 O1 C7 DOUB N N 15 GZ4 C4 C7 SING N N 16 GZ4 C4 C5 DOUB Y N 17 GZ4 C19 C20 DOUB Y N 18 GZ4 C7 N2 SING N N 19 GZ4 N3 C5 SING Y N 20 GZ4 N3 C12 SING N N 21 GZ4 C16 C15 DOUB Y N 22 GZ4 C5 N1 SING N N 23 GZ4 C20 C15 SING Y N 24 GZ4 C12 C13 SING N N 25 GZ4 C15 C14 SING N N 26 GZ4 N2 C6 SING N N 27 GZ4 C13 C14 SING N N 28 GZ4 N1 C6 SING N N 29 GZ4 C6 O DOUB N N 30 GZ4 N1 H4 SING N N 31 GZ4 N2 H5 SING N N 32 GZ4 C9 H6 SING N N 33 GZ4 C11 H8 SING N N 34 GZ4 C11 H7 SING N N 35 GZ4 C11 H9 SING N N 36 GZ4 C12 H10 SING N N 37 GZ4 C12 H11 SING N N 38 GZ4 C13 H12 SING N N 39 GZ4 C13 H13 SING N N 40 GZ4 C14 H15 SING N N 41 GZ4 C14 H14 SING N N 42 GZ4 C2 H3 SING N N 43 GZ4 C H2 SING N N 44 GZ4 C H1 SING N N 45 GZ4 C H SING N N 46 GZ4 C20 H20 SING N N 47 GZ4 C19 H19 SING N N 48 GZ4 C18 H18 SING N N 49 GZ4 C17 H17 SING N N 50 GZ4 C16 H16 SING N N 51 # 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 GZ4 SMILES ACDLabs 12.01 "c13C(NC(=O)Nc1[n+](c2cc(C)c(cc2n3)C)CCCc4ccccc4)=O" GZ4 InChI InChI 1.03 "InChI=1S/C21H20N4O2/c1-13-11-16-17(12-14(13)2)25(10-6-9-15-7-4-3-5-8-15)19-18(22-16)20(26)24-21(27)23-19/h3-5,7-8,11-12H,6,9-10H2,1-2H3,(H,24,26,27)/p+1" GZ4 InChIKey InChI 1.03 LVUMBLZQGDFTPC-UHFFFAOYSA-O GZ4 SMILES_CANONICAL CACTVS 3.385 "Cc1cc2nc3C(=O)NC(=O)Nc3[n+](CCCc4ccccc4)c2cc1C" GZ4 SMILES CACTVS 3.385 "Cc1cc2nc3C(=O)NC(=O)Nc3[n+](CCCc4ccccc4)c2cc1C" GZ4 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1cc2c(cc1C)[n+](c3c(n2)C(=O)NC(=O)N3)CCCc4ccccc4" GZ4 SMILES "OpenEye OEToolkits" 2.0.6 "Cc1cc2c(cc1C)[n+](c3c(n2)C(=O)NC(=O)N3)CCCc4ccccc4" # 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 GZ4 "SYSTEMATIC NAME" ACDLabs 12.01 "7,8-dimethyl-2,4-dioxo-10-(3-phenylpropyl)-1,2,3,4-tetrahydrobenzo[g]pteridin-10-ium" GZ4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "7,8-dimethyl-10-(3-phenylpropyl)-1~{H}-benzo[g]pteridin-10-ium-2,4-dione" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site GZ4 "Create component" 2018-06-06 RCSB GZ4 "Initial release" 2018-09-05 RCSB #