data_HG5 # _chem_comp.id HG5 _chem_comp.name "(7~{R})-2-[[2-ethoxy-4-(1-methylpiperidin-4-yl)phenyl]amino]-7-ethyl-5-methyl-8-(phenylmethyl)-7~{H}-pteridin-6-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C30 H38 N6 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-12-05 _chem_comp.pdbx_modified_date 2019-03-01 _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 514.662 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HG5 _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 6Q3Y _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # # 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 HG5 O1 O1 O 0 1 N N N 22.080 12.473 32.817 -5.643 3.580 0.566 O1 HG5 1 HG5 C29 C1 C 0 1 N N N 21.484 11.758 32.021 -4.786 2.781 0.251 C29 HG5 2 HG5 N N1 N 0 1 N N N 20.105 11.726 31.956 -3.570 2.816 0.842 N HG5 3 HG5 C C2 C 0 1 N N N 19.373 12.544 32.919 -3.254 3.830 1.851 C HG5 4 HG5 C11 C3 C 0 1 N N R 22.242 10.782 31.137 -5.068 1.738 -0.799 C11 HG5 5 HG5 C12 C4 C 0 1 N N N 22.821 9.642 31.977 -4.587 2.246 -2.160 C12 HG5 6 HG5 C13 C5 C 0 1 N N N 21.743 8.763 32.585 -4.983 1.244 -3.247 C13 HG5 7 HG5 N2 N2 N 0 1 N N N 21.465 10.254 30.007 -4.372 0.489 -0.473 N2 HG5 8 HG5 C4 C6 C 0 1 N N N 22.184 10.054 28.744 -5.033 -0.213 0.636 C4 HG5 9 HG5 C5 C7 C 0 1 Y N N 22.946 8.756 28.628 -4.472 -1.606 0.754 C5 HG5 10 HG5 C10 C8 C 0 1 Y N N 24.333 8.734 28.707 -3.376 -1.844 1.562 C10 HG5 11 HG5 C9 C9 C 0 1 Y N N 25.034 7.560 28.495 -2.861 -3.122 1.670 C9 HG5 12 HG5 C8 C10 C 0 1 Y N N 24.362 6.396 28.201 -3.442 -4.163 0.970 C8 HG5 13 HG5 C7 C11 C 0 1 Y N N 22.984 6.400 28.140 -4.537 -3.925 0.161 C7 HG5 14 HG5 C6 C12 C 0 1 Y N N 22.280 7.569 28.357 -5.056 -2.648 0.058 C6 HG5 15 HG5 C3 C13 C 0 1 Y N N 20.074 10.137 30.100 -3.033 0.696 -0.199 C3 HG5 16 HG5 C1 C14 C 0 1 Y N N 19.401 10.792 31.160 -2.620 1.855 0.465 C1 HG5 17 HG5 N3 N3 N 0 1 Y N N 19.442 9.312 29.244 -2.118 -0.198 -0.556 N3 HG5 18 HG5 C14 C15 C 0 1 Y N N 18.126 9.108 29.483 -0.837 0.008 -0.286 C14 HG5 19 HG5 N1 N4 N 0 1 Y N N 17.405 9.606 30.508 -0.417 1.096 0.340 N1 HG5 20 HG5 C2 C16 C 0 1 Y N N 18.061 10.437 31.333 -1.275 2.032 0.729 C2 HG5 21 HG5 N4 N5 N 0 1 N N N 17.468 8.418 28.503 0.093 -0.946 -0.672 N4 HG5 22 HG5 C15 C17 C 0 1 Y N N 16.112 8.254 28.199 1.461 -0.696 -0.510 C15 HG5 23 HG5 C28 C18 C 0 1 Y N N 15.098 8.932 28.871 1.929 0.609 -0.471 C28 HG5 24 HG5 C27 C19 C 0 1 Y N N 13.792 8.842 28.423 3.281 0.854 -0.311 C27 HG5 25 HG5 C20 C20 C 0 1 Y N N 13.461 8.079 27.311 4.168 -0.200 -0.190 C20 HG5 26 HG5 C19 C21 C 0 1 Y N N 14.462 7.345 26.675 3.708 -1.504 -0.228 C19 HG5 27 HG5 C16 C22 C 0 1 Y N N 15.779 7.441 27.112 2.355 -1.757 -0.381 C16 HG5 28 HG5 O O2 O 0 1 N N N 16.850 6.802 26.536 1.901 -3.039 -0.418 O HG5 29 HG5 C17 C23 C 0 1 N N N 16.610 5.648 25.711 2.876 -4.076 -0.292 C17 HG5 30 HG5 C18 C24 C 0 1 N N N 17.960 5.146 25.218 2.183 -5.438 -0.356 C18 HG5 31 HG5 C21 C25 C 0 1 N N N 12.071 8.174 26.709 5.640 0.073 -0.017 C21 HG5 32 HG5 C26 C26 C 0 1 N N N 11.745 9.589 26.218 5.861 0.900 1.253 C26 HG5 33 HG5 C25 C27 C 0 1 N N N 10.335 9.654 25.637 7.350 1.225 1.391 C25 HG5 34 HG5 N5 N6 N 0 1 N N N 9.339 9.244 26.625 7.799 1.977 0.212 N5 HG5 35 HG5 C24 C28 C 0 1 N N N 7.983 9.400 26.089 9.188 2.427 0.372 C24 HG5 36 HG5 C23 C29 C 0 1 N N N 9.584 7.857 27.018 7.640 1.185 -1.015 C23 HG5 37 HG5 C22 C30 C 0 1 N N N 10.965 7.702 27.662 6.160 0.858 -1.224 C22 HG5 38 HG5 H1 H1 H 0 1 N N N 20.075 13.208 33.445 -4.119 4.476 2.001 H1 HG5 39 HG5 H2 H2 H 0 1 N N N 18.622 13.149 32.390 -2.999 3.340 2.791 H2 HG5 40 HG5 H3 H3 H 0 1 N N N 18.870 11.891 33.647 -2.408 4.428 1.512 H3 HG5 41 HG5 H4 H4 H 0 1 N N N 23.098 11.332 30.719 -6.141 1.550 -0.843 H4 HG5 42 HG5 H5 H5 H 0 1 N N N 23.462 9.021 31.334 -5.046 3.211 -2.371 H5 HG5 43 HG5 H6 H6 H 0 1 N N N 23.424 10.073 32.789 -3.502 2.355 -2.144 H6 HG5 44 HG5 H7 H7 H 0 1 N N N 22.212 7.963 33.176 -4.640 1.606 -4.216 H7 HG5 45 HG5 H8 H8 H 0 1 N N N 21.099 9.371 33.237 -4.523 0.278 -3.036 H8 HG5 46 HG5 H9 H9 H 0 1 N N N 21.137 8.318 31.782 -6.067 1.135 -3.263 H9 HG5 47 HG5 H10 H10 H 0 1 N N N 22.902 10.880 28.628 -4.859 0.329 1.565 H10 HG5 48 HG5 H11 H11 H 0 1 N N N 21.449 10.090 27.926 -6.105 -0.268 0.443 H11 HG5 49 HG5 H12 H12 H 0 1 N N N 24.870 9.643 28.936 -2.922 -1.031 2.109 H12 HG5 50 HG5 H13 H13 H 0 1 N N N 26.112 7.557 28.561 -2.005 -3.308 2.302 H13 HG5 51 HG5 H14 H14 H 0 1 N N N 24.911 5.484 28.019 -3.039 -5.161 1.054 H14 HG5 52 HG5 H15 H15 H 0 1 N N N 22.453 5.485 27.922 -4.991 -4.738 -0.387 H15 HG5 53 HG5 H16 H16 H 0 1 N N N 21.201 7.559 28.315 -5.912 -2.463 -0.574 H16 HG5 54 HG5 H17 H17 H 0 1 N N N 17.525 10.853 32.174 -0.928 2.917 1.243 H17 HG5 55 HG5 H18 H18 H 0 1 N N N 18.079 7.933 27.877 -0.205 -1.787 -1.053 H18 HG5 56 HG5 H19 H19 H 0 1 N N N 15.331 9.528 29.741 1.239 1.434 -0.566 H19 HG5 57 HG5 H20 H20 H 0 1 N N N 13.014 9.376 28.949 3.644 1.870 -0.281 H20 HG5 58 HG5 H21 H21 H 0 1 N N N 14.215 6.702 25.843 4.403 -2.324 -0.128 H21 HG5 59 HG5 H22 H22 H 0 1 N N N 15.977 5.924 24.855 3.598 -3.997 -1.106 H22 HG5 60 HG5 H23 H23 H 0 1 N N N 16.110 4.864 26.299 3.393 -3.975 0.662 H23 HG5 61 HG5 H24 H24 H 0 1 N N N 17.813 4.261 24.582 1.462 -5.517 0.458 H24 HG5 62 HG5 H25 H25 H 0 1 N N N 18.455 5.937 24.636 1.666 -5.539 -1.311 H25 HG5 63 HG5 H26 H26 H 0 1 N N N 18.588 4.877 26.080 2.927 -6.229 -0.260 H26 HG5 64 HG5 H27 H27 H 0 1 N N N 12.048 7.512 25.831 6.178 -0.871 0.063 H27 HG5 65 HG5 H28 H28 H 0 1 N N N 12.468 9.876 25.440 5.290 1.826 1.189 H28 HG5 66 HG5 H29 H29 H 0 1 N N N 11.819 10.289 27.063 5.531 0.328 2.121 H29 HG5 67 HG5 H30 H30 H 0 1 N N N 10.124 10.686 25.321 7.509 1.826 2.286 H30 HG5 68 HG5 H31 H31 H 0 1 N N N 10.274 8.984 24.766 7.918 0.299 1.469 H31 HG5 69 HG5 H33 H33 H 0 1 N N N 7.250 9.087 26.847 9.837 1.561 0.503 H33 HG5 70 HG5 H34 H34 H 0 1 N N N 7.811 10.455 25.827 9.495 2.980 -0.515 H34 HG5 71 HG5 H35 H35 H 0 1 N N N 7.870 8.776 25.190 9.262 3.072 1.247 H35 HG5 72 HG5 H36 H36 H 0 1 N N N 8.814 7.547 27.740 8.010 1.757 -1.866 H36 HG5 73 HG5 H37 H37 H 0 1 N N N 9.530 7.216 26.126 8.207 0.259 -0.925 H37 HG5 74 HG5 H38 H38 H 0 1 N N N 11.130 6.643 27.909 6.044 0.258 -2.126 H38 HG5 75 HG5 H39 H39 H 0 1 N N N 11.002 8.303 28.583 5.594 1.784 -1.328 H39 HG5 76 # # 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 HG5 C18 C17 SING N N 1 HG5 C25 C26 SING N N 2 HG5 C25 N5 SING N N 3 HG5 C17 O SING N N 4 HG5 C24 N5 SING N N 5 HG5 C26 C21 SING N N 6 HG5 O C16 SING N N 7 HG5 N5 C23 SING N N 8 HG5 C19 C16 DOUB Y N 9 HG5 C19 C20 SING Y N 10 HG5 C21 C20 SING N N 11 HG5 C21 C22 SING N N 12 HG5 C23 C22 SING N N 13 HG5 C16 C15 SING Y N 14 HG5 C20 C27 DOUB Y N 15 HG5 C7 C8 DOUB Y N 16 HG5 C7 C6 SING Y N 17 HG5 C15 N4 SING N N 18 HG5 C15 C28 DOUB Y N 19 HG5 C8 C9 SING Y N 20 HG5 C6 C5 DOUB Y N 21 HG5 C27 C28 SING Y N 22 HG5 C9 C10 DOUB Y N 23 HG5 N4 C14 SING N N 24 HG5 C5 C10 SING Y N 25 HG5 C5 C4 SING N N 26 HG5 C4 N2 SING N N 27 HG5 N3 C14 DOUB Y N 28 HG5 N3 C3 SING Y N 29 HG5 C14 N1 SING Y N 30 HG5 N2 C3 SING N N 31 HG5 N2 C11 SING N N 32 HG5 C3 C1 DOUB Y N 33 HG5 N1 C2 DOUB Y N 34 HG5 C11 C12 SING N N 35 HG5 C11 C29 SING N N 36 HG5 C1 C2 SING Y N 37 HG5 C1 N SING N N 38 HG5 N C29 SING N N 39 HG5 N C SING N N 40 HG5 C12 C13 SING N N 41 HG5 C29 O1 DOUB N N 42 HG5 C H1 SING N N 43 HG5 C H2 SING N N 44 HG5 C H3 SING N N 45 HG5 C11 H4 SING N N 46 HG5 C12 H5 SING N N 47 HG5 C12 H6 SING N N 48 HG5 C13 H7 SING N N 49 HG5 C13 H8 SING N N 50 HG5 C13 H9 SING N N 51 HG5 C4 H10 SING N N 52 HG5 C4 H11 SING N N 53 HG5 C10 H12 SING N N 54 HG5 C9 H13 SING N N 55 HG5 C8 H14 SING N N 56 HG5 C7 H15 SING N N 57 HG5 C6 H16 SING N N 58 HG5 C2 H17 SING N N 59 HG5 N4 H18 SING N N 60 HG5 C28 H19 SING N N 61 HG5 C27 H20 SING N N 62 HG5 C19 H21 SING N N 63 HG5 C17 H22 SING N N 64 HG5 C17 H23 SING N N 65 HG5 C18 H24 SING N N 66 HG5 C18 H25 SING N N 67 HG5 C18 H26 SING N N 68 HG5 C21 H27 SING N N 69 HG5 C26 H28 SING N N 70 HG5 C26 H29 SING N N 71 HG5 C25 H30 SING N N 72 HG5 C25 H31 SING N N 73 HG5 C24 H33 SING N N 74 HG5 C24 H34 SING N N 75 HG5 C24 H35 SING N N 76 HG5 C23 H36 SING N N 77 HG5 C23 H37 SING N N 78 HG5 C22 H38 SING N N 79 HG5 C22 H39 SING N N 80 # # 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 HG5 InChI InChI 1.03 "InChI=1S/C30H38N6O2/c1-5-25-29(37)35(4)26-19-31-30(33-28(26)36(25)20-21-10-8-7-9-11-21)32-24-13-12-23(18-27(24)38-6-2)22-14-16-34(3)17-15-22/h7-13,18-19,22,25H,5-6,14-17,20H2,1-4H3,(H,31,32,33)/t25-/m1/s1" HG5 InChIKey InChI 1.03 TWABWUVZWXSPTC-RUZDIDTESA-N HG5 SMILES_CANONICAL CACTVS 3.385 "CCOc1cc(ccc1Nc2ncc3N(C)C(=O)[C@@H](CC)N(Cc4ccccc4)c3n2)C5CCN(C)CC5" HG5 SMILES CACTVS 3.385 "CCOc1cc(ccc1Nc2ncc3N(C)C(=O)[CH](CC)N(Cc4ccccc4)c3n2)C5CCN(C)CC5" HG5 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC[C@@H]1C(=O)N(c2cnc(nc2N1Cc3ccccc3)Nc4ccc(cc4OCC)C5CCN(CC5)C)C" HG5 SMILES "OpenEye OEToolkits" 2.0.6 "CCC1C(=O)N(c2cnc(nc2N1Cc3ccccc3)Nc4ccc(cc4OCC)C5CCN(CC5)C)C" # _pdbx_chem_comp_identifier.comp_id HG5 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "(7~{R})-2-[[2-ethoxy-4-(1-methylpiperidin-4-yl)phenyl]amino]-7-ethyl-5-methyl-8-(phenylmethyl)-7~{H}-pteridin-6-one" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site HG5 "Create component" 2018-12-05 EBI HG5 "Initial release" 2019-03-06 RCSB ##