data_9JR # _chem_comp.id 9JR _chem_comp.name "4-azanyl-2-butoxy-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H30 N6 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-05-15 _chem_comp.pdbx_modified_date 2019-01-25 _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 410.513 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9JR _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 5ZSJ _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 9JR N N1 N 0 1 N N N 13.298 -29.495 14.288 -0.090 -1.837 -1.467 N 9JR 1 9JR C C1 C 0 1 Y N N 13.260 -28.383 13.397 1.069 -1.544 -0.770 C 9JR 2 9JR O O1 O 0 1 N N N 10.210 -28.637 16.012 -1.074 -4.715 0.264 O 9JR 3 9JR C1 C2 C 0 1 Y N N 12.146 -27.412 13.462 1.550 -2.424 0.199 C1 9JR 4 9JR C10 C3 C 0 1 N N N 14.417 -30.438 14.202 -0.664 -0.626 -2.068 C10 9JR 5 9JR C11 C4 C 0 1 Y N N 14.229 -31.393 13.048 -1.034 0.348 -0.979 C11 9JR 6 9JR C12 C5 C 0 1 Y N N 13.856 -33.183 10.945 -1.713 2.135 1.018 C12 9JR 7 9JR C13 C6 C 0 1 Y N N 13.010 -33.221 12.054 -2.585 1.119 0.674 C13 9JR 8 9JR C14 C7 C 0 1 Y N N 14.892 -32.249 10.896 -0.497 2.251 0.370 C14 9JR 9 9JR C15 C8 C 0 1 Y N N 13.207 -32.328 13.096 -2.245 0.226 -0.324 C15 9JR 10 9JR C16 C9 C 0 1 Y N N 15.081 -31.352 11.952 -0.160 1.361 -0.632 C16 9JR 11 9JR C17 C10 C 0 1 N N N 11.865 -34.207 12.152 -3.910 0.993 1.380 C17 9JR 12 9JR C18 C11 C 0 1 N N N 10.888 -36.064 10.936 -6.232 1.706 1.334 C18 9JR 13 9JR C19 C12 C 0 1 N N N 11.121 -37.569 11.022 -7.352 1.606 0.282 C19 9JR 14 9JR C2 C13 C 0 1 N N N 12.232 -29.696 15.288 -1.077 -2.527 -0.630 C2 9JR 15 9JR C20 C14 C 0 1 N N N 12.848 -36.395 12.249 -5.218 0.979 -0.674 C20 9JR 16 9JR C21 C15 C 0 1 N N N 12.439 -37.774 11.759 -6.621 1.498 -1.076 C21 9JR 17 9JR C3 C16 C 0 1 N N N 11.165 -28.598 15.220 -0.440 -3.700 0.068 C3 9JR 18 9JR C4 C17 C 0 1 Y N N 14.208 -27.120 11.619 2.855 -0.149 -0.345 C4 9JR 19 9JR C5 C18 C 0 1 Y N N 12.185 -26.287 12.503 2.721 -2.102 0.879 C5 9JR 20 9JR C6 C19 C 0 1 N N N 16.371 -27.791 10.704 4.766 1.206 0.042 C6 9JR 21 9JR C7 C20 C 0 1 N N N 17.280 -27.418 11.882 5.300 2.600 -0.292 C7 9JR 22 9JR C8 C21 C 0 1 N N N 17.754 -25.975 11.724 6.639 2.818 0.416 C8 9JR 23 9JR C9 C22 C 0 1 N N N 18.866 -25.600 12.677 7.172 4.212 0.081 C9 9JR 24 9JR N1 N2 N 0 1 N N N 11.175 -27.560 14.365 0.848 -3.610 0.473 N1 9JR 25 9JR N2 N3 N 0 1 Y N N 14.217 -28.174 12.475 1.745 -0.423 -1.011 N2 9JR 26 9JR N3 N4 N 0 1 Y N N 13.213 -26.208 11.648 3.341 -0.961 0.578 N3 9JR 27 9JR N4 N5 N 0 1 N N N 11.221 -25.347 12.456 3.233 -2.953 1.849 N4 9JR 28 9JR N5 N6 N 0 1 N N N 12.140 -35.431 11.386 -4.946 1.686 0.604 N5 9JR 29 9JR O1 O2 O 0 1 N N N 15.212 -26.952 10.681 3.516 1.002 -0.619 O1 9JR 30 9JR H1 H1 H 0 1 N N N 14.477 -31.012 15.138 0.069 -0.168 -2.732 H1 9JR 31 9JR H2 H2 H 0 1 N N N 15.351 -29.876 14.056 -1.555 -0.890 -2.638 H2 9JR 32 9JR H3 H3 H 0 1 N N N 13.710 -33.874 10.128 -1.982 2.839 1.792 H3 9JR 33 9JR H4 H4 H 0 1 N N N 15.550 -32.219 10.040 0.184 3.046 0.639 H4 9JR 34 9JR H5 H5 H 0 1 N N N 12.555 -32.361 13.957 -2.926 -0.568 -0.593 H5 9JR 35 9JR H6 H6 H 0 1 N N N 15.885 -30.632 11.915 0.786 1.457 -1.144 H6 9JR 36 9JR H7 H7 H 0 1 N N N 10.953 -33.736 11.757 -4.172 -0.061 1.475 H7 9JR 37 9JR H8 H8 H 0 1 N N N 11.712 -34.473 13.208 -3.838 1.440 2.371 H8 9JR 38 9JR H9 H9 H 0 1 N N N 10.663 -35.771 9.900 -6.328 2.637 1.892 H9 9JR 39 9JR H10 H10 H 0 1 N N N 10.054 -35.769 11.590 -6.286 0.855 2.014 H10 9JR 40 9JR H11 H11 H 0 1 N N N 10.300 -38.047 11.576 -7.958 0.717 0.456 H11 9JR 41 9JR H12 H12 H 0 1 N N N 11.182 -38.000 10.012 -7.974 2.501 0.306 H12 9JR 42 9JR H13 H13 H 0 1 N N N 11.752 -30.669 15.105 -1.468 -1.832 0.114 H13 9JR 43 9JR H14 H14 H 0 1 N N N 12.682 -29.692 16.292 -1.895 -2.883 -1.256 H14 9JR 44 9JR H15 H15 H 0 1 N N N 13.936 -36.264 12.156 -5.236 -0.100 -0.520 H15 9JR 45 9JR H16 H16 H 0 1 N N N 12.550 -36.259 13.299 -4.478 1.245 -1.429 H16 9JR 46 9JR H17 H17 H 0 1 N N N 12.302 -38.459 12.609 -7.123 0.785 -1.730 H17 9JR 47 9JR H18 H18 H 0 1 N N N 13.201 -38.182 11.078 -6.548 2.476 -1.554 H18 9JR 48 9JR H19 H19 H 0 1 N N N 16.057 -28.840 10.807 5.481 0.453 -0.292 H19 9JR 49 9JR H20 H20 H 0 1 N N N 16.927 -27.666 9.763 4.626 1.119 1.120 H20 9JR 50 9JR H21 H21 H 0 1 N N N 16.720 -27.519 12.823 5.440 2.686 -1.370 H21 9JR 51 9JR H22 H22 H 0 1 N N N 18.151 -28.090 11.900 4.585 3.352 0.042 H22 9JR 52 9JR H23 H23 H 0 1 N N N 18.116 -25.838 10.694 6.498 2.731 1.493 H23 9JR 53 9JR H24 H24 H 0 1 N N N 16.900 -25.306 11.904 7.353 2.065 0.081 H24 9JR 54 9JR H25 H25 H 0 1 N N N 19.156 -24.553 12.508 6.457 4.964 0.415 H25 9JR 55 9JR H26 H26 H 0 1 N N N 18.517 -25.721 13.713 8.125 4.367 0.585 H26 9JR 56 9JR H27 H27 H 0 1 N N N 19.734 -26.253 12.503 7.312 4.298 -0.996 H27 9JR 57 9JR H28 H28 H 0 1 N N N 10.439 -26.885 14.407 1.276 -4.345 0.940 H28 9JR 58 9JR H29 H29 H 0 1 N N N 11.435 -24.685 11.738 2.774 -3.782 2.059 H29 9JR 59 9JR H30 H30 H 0 1 N N N 10.342 -25.781 12.258 4.051 -2.720 2.316 H30 9JR 60 # 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 9JR O1 C6 SING N N 1 9JR O1 C4 SING N N 2 9JR C6 C7 SING N N 3 9JR C14 C12 DOUB Y N 4 9JR C14 C16 SING Y N 5 9JR C18 C19 SING N N 6 9JR C18 N5 SING N N 7 9JR C12 C13 SING Y N 8 9JR C19 C21 SING N N 9 9JR N5 C17 SING N N 10 9JR N5 C20 SING N N 11 9JR C4 N3 DOUB Y N 12 9JR C4 N2 SING Y N 13 9JR N3 C5 SING Y N 14 9JR C8 C7 SING N N 15 9JR C8 C9 SING N N 16 9JR C21 C20 SING N N 17 9JR C16 C11 DOUB Y N 18 9JR C13 C17 SING N N 19 9JR C13 C15 DOUB Y N 20 9JR N4 C5 SING N N 21 9JR N2 C DOUB Y N 22 9JR C5 C1 DOUB Y N 23 9JR C11 C15 SING Y N 24 9JR C11 C10 SING N N 25 9JR C C1 SING Y N 26 9JR C N SING N N 27 9JR C1 N1 SING N N 28 9JR C10 N SING N N 29 9JR N C2 SING N N 30 9JR N1 C3 SING N N 31 9JR C3 C2 SING N N 32 9JR C3 O DOUB N N 33 9JR C10 H1 SING N N 34 9JR C10 H2 SING N N 35 9JR C12 H3 SING N N 36 9JR C14 H4 SING N N 37 9JR C15 H5 SING N N 38 9JR C16 H6 SING N N 39 9JR C17 H7 SING N N 40 9JR C17 H8 SING N N 41 9JR C18 H9 SING N N 42 9JR C18 H10 SING N N 43 9JR C19 H11 SING N N 44 9JR C19 H12 SING N N 45 9JR C2 H13 SING N N 46 9JR C2 H14 SING N N 47 9JR C20 H15 SING N N 48 9JR C20 H16 SING N N 49 9JR C21 H17 SING N N 50 9JR C21 H18 SING N N 51 9JR C6 H19 SING N N 52 9JR C6 H20 SING N N 53 9JR C7 H21 SING N N 54 9JR C7 H22 SING N N 55 9JR C8 H23 SING N N 56 9JR C8 H24 SING N N 57 9JR C9 H25 SING N N 58 9JR C9 H26 SING N N 59 9JR C9 H27 SING N N 60 9JR N1 H28 SING N N 61 9JR N4 H29 SING N N 62 9JR N4 H30 SING N N 63 # 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 9JR InChI InChI 1.03 "InChI=1S/C22H30N6O2/c1-2-3-11-30-22-25-20(23)19-21(26-22)28(15-18(29)24-19)14-17-8-6-7-16(12-17)13-27-9-4-5-10-27/h6-8,12H,2-5,9-11,13-15H2,1H3,(H,24,29)(H2,23,25,26)" 9JR InChIKey InChI 1.03 VFOKSTCIRGDTBR-UHFFFAOYSA-N 9JR SMILES_CANONICAL CACTVS 3.385 "CCCCOc1nc(N)c2NC(=O)CN(Cc3cccc(CN4CCCC4)c3)c2n1" 9JR SMILES CACTVS 3.385 "CCCCOc1nc(N)c2NC(=O)CN(Cc3cccc(CN4CCCC4)c3)c2n1" 9JR SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCCCOc1nc(c2c(n1)N(CC(=O)N2)Cc3cccc(c3)CN4CCCC4)N" 9JR SMILES "OpenEye OEToolkits" 2.0.6 "CCCCOc1nc(c2c(n1)N(CC(=O)N2)Cc3cccc(c3)CN4CCCC4)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 9JR "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "4-azanyl-2-butoxy-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-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 9JR "Create component" 2018-05-15 RCSB 9JR "Initial release" 2019-01-30 RCSB #