data_9RR # _chem_comp.id 9RR _chem_comp.name "5,5'-[propane-1,3-diylbis(oxy-4,1-phenylene)]bis(6-ethylpyrimidine-2,4-diamine)" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C27 H32 N8 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-07-04 _chem_comp.pdbx_modified_date 2019-04-19 _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 500.595 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9RR _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 6A2O _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # # 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 9RR N37 N1 N 0 1 N N N 30.404 4.896 54.594 10.972 2.343 -0.371 N37 9RR 1 9RR C31 C1 C 0 1 Y N N 30.188 5.063 55.908 9.751 1.694 -0.317 C31 9RR 2 9RR N30 N2 N 0 1 Y N N 30.786 4.206 56.780 9.394 0.911 -1.324 N30 9RR 3 9RR C29 C2 C 0 1 Y N N 30.588 4.334 58.140 8.230 0.273 -1.308 C29 9RR 4 9RR N36 N3 N 0 1 N N N 31.223 3.495 58.955 7.861 -0.545 -2.362 N36 9RR 5 9RR N32 N4 N 0 1 Y N N 29.339 6.022 56.298 8.975 1.871 0.743 N32 9RR 6 9RR C33 C3 C 0 1 Y N N 29.028 6.245 57.625 7.800 1.270 0.836 C33 9RR 7 9RR C34 C4 C 0 1 N N N 28.084 7.348 58.023 6.929 1.481 2.047 C34 9RR 8 9RR C35 C5 C 0 1 N N N 26.761 7.073 57.451 7.178 0.358 3.056 C35 9RR 9 9RR C28 C6 C 0 1 Y N N 29.682 5.386 58.665 7.378 0.441 -0.201 C28 9RR 10 9RR C25 C7 C 0 1 Y N N 29.410 5.574 60.113 6.068 -0.251 -0.137 C25 9RR 11 9RR C24 C8 C 0 1 Y N N 30.049 6.590 60.764 6.016 -1.637 0.001 C24 9RR 12 9RR C23 C9 C 0 1 Y N N 29.805 6.805 62.099 4.796 -2.278 0.061 C23 9RR 13 9RR C26 C10 C 0 1 Y N N 28.494 4.798 60.821 4.885 0.484 -0.209 C26 9RR 14 9RR C27 C11 C 0 1 Y N N 28.283 5.002 62.192 3.668 -0.163 -0.149 C27 9RR 15 9RR C22 C12 C 0 1 Y N N 28.936 6.007 62.845 3.620 -1.544 -0.017 C22 9RR 16 9RR O21 O1 O 0 1 N N N 28.685 6.214 64.208 2.420 -2.178 0.041 O21 9RR 17 9RR C20 C13 C 0 1 N N N 29.224 7.454 64.767 1.250 -1.362 -0.045 C20 9RR 18 9RR C19 C14 C 0 1 N N N 28.076 8.422 65.093 0.004 -2.246 0.038 C19 9RR 19 9RR C18 C15 C 0 1 N N N 27.687 9.480 64.088 -1.248 -1.372 -0.054 C18 9RR 20 9RR O17 O2 O 0 1 N N N 27.234 8.719 63.010 -2.412 -2.197 0.024 O17 9RR 21 9RR C14 C16 C 0 1 Y N N 25.912 8.592 62.554 -3.617 -1.573 -0.043 C14 9RR 22 9RR C13 C17 C 0 1 Y N N 25.741 8.038 61.252 -3.675 -0.193 -0.186 C13 9RR 23 9RR C12 C18 C 0 1 Y N N 24.478 7.826 60.752 -4.897 0.444 -0.254 C12 9RR 24 9RR C15 C19 C 0 1 Y N N 24.798 8.924 63.348 -4.787 -2.316 0.026 C15 9RR 25 9RR C16 C20 C 0 1 Y N N 23.527 8.711 62.825 -6.012 -1.686 -0.042 C16 9RR 26 9RR C11 C21 C 0 1 Y N N 23.367 8.176 61.540 -6.074 -0.300 -0.179 C11 9RR 27 9RR C5 C22 C 0 1 Y N N 21.994 7.958 60.971 -7.389 0.382 -0.252 C5 9RR 28 9RR C6 C23 C 0 1 Y N N 21.428 6.607 60.924 -8.227 0.439 0.859 C6 9RR 29 9RR C9 C24 C 0 1 N N N 22.249 5.458 61.457 -7.811 -0.193 2.162 C9 9RR 30 9RR C10 C25 C 0 1 N N N 22.632 4.543 60.312 -7.153 0.862 3.053 C10 9RR 31 9RR N1 N5 N 0 1 Y N N 20.186 6.453 60.375 -9.393 1.056 0.755 N1 9RR 32 9RR C4 C26 C 0 1 Y N N 21.124 9.049 60.444 -7.821 0.993 -1.444 C4 9RR 33 9RR N8 N6 N 0 1 N N N 21.589 10.324 60.458 -7.024 0.969 -2.575 N8 9RR 34 9RR N3 N7 N 0 1 Y N N 19.883 8.797 59.950 -9.005 1.592 -1.465 N3 9RR 35 9RR C2 C27 C 0 1 Y N N 19.437 7.519 59.928 -9.771 1.617 -0.385 C2 9RR 36 9RR N7 N8 N 0 1 N N N 18.195 7.258 59.420 -11.000 2.251 -0.446 N7 9RR 37 9RR H1 H1 H 0 1 N N N 29.860 5.559 54.079 11.249 2.916 0.361 H1 9RR 38 9RR H2 H2 H 0 1 N N N 31.374 5.035 54.395 11.553 2.220 -1.138 H2 9RR 39 9RR H3 H3 H 0 1 N N N 31.780 2.863 58.416 8.455 -0.655 -3.121 H3 9RR 40 9RR H4 H4 H 0 1 N N N 31.813 4.014 59.574 7.009 -1.008 -2.342 H4 9RR 41 9RR H5 H5 H 0 1 N N N 28.458 8.309 57.642 7.169 2.441 2.505 H5 9RR 42 9RR H6 H6 H 0 1 N N N 28.010 7.392 59.120 5.881 1.473 1.747 H6 9RR 43 9RR H7 H7 H 0 1 N N N 26.064 7.874 57.737 7.023 -0.606 2.573 H7 9RR 44 9RR H8 H8 H 0 1 N N N 26.838 7.028 56.355 8.203 0.420 3.423 H8 9RR 45 9RR H9 H9 H 0 1 N N N 26.390 6.111 57.833 6.486 0.461 3.893 H9 9RR 46 9RR H10 H10 H 0 1 N N N 30.744 7.222 60.231 6.930 -2.209 0.061 H10 9RR 47 9RR H11 H11 H 0 1 N N N 30.306 7.625 62.591 4.755 -3.352 0.167 H11 9RR 48 9RR H12 H12 H 0 1 N N N 27.939 4.028 60.306 4.922 1.558 -0.311 H12 9RR 49 9RR H13 H13 H 0 1 N N N 27.602 4.362 62.733 2.752 0.406 -0.204 H13 9RR 50 9RR H14 H14 H 0 1 N N N 29.782 7.227 65.687 1.244 -0.647 0.779 H14 9RR 51 9RR H15 H15 H 0 1 N N N 29.899 7.921 64.035 1.251 -0.823 -0.993 H15 9RR 52 9RR H16 H16 H 0 1 N N N 28.353 8.947 66.019 0.010 -2.960 -0.785 H16 9RR 53 9RR H17 H17 H 0 1 N N N 27.181 7.808 65.274 0.003 -2.784 0.986 H17 9RR 54 9RR H18 H18 H 0 1 N N N 28.553 10.096 63.804 -1.254 -0.658 0.770 H18 9RR 55 9RR H19 H19 H 0 1 N N N 26.889 10.128 64.481 -1.247 -0.834 -1.001 H19 9RR 56 9RR H20 H20 H 0 1 N N N 26.606 7.784 60.657 -2.763 0.382 -0.244 H20 9RR 57 9RR H21 H21 H 0 1 N N N 24.341 7.398 59.770 -4.942 1.517 -0.365 H21 9RR 58 9RR H22 H22 H 0 1 N N N 24.927 9.334 64.339 -4.739 -3.390 0.133 H22 9RR 59 9RR H23 H23 H 0 1 N N N 22.657 8.960 63.414 -6.922 -2.265 0.012 H23 9RR 60 9RR H24 H24 H 0 1 N N N 21.658 4.896 62.195 -8.689 -0.598 2.666 H24 9RR 61 9RR H25 H25 H 0 1 N N N 23.159 5.848 61.936 -7.101 -0.997 1.966 H25 9RR 62 9RR H26 H26 H 0 1 N N N 23.231 3.704 60.697 -6.328 1.330 2.515 H26 9RR 63 9RR H27 H27 H 0 1 N N N 21.721 4.154 59.833 -7.888 1.621 3.322 H27 9RR 64 9RR H28 H28 H 0 1 N N N 23.222 5.106 59.574 -6.773 0.388 3.958 H28 9RR 65 9RR H29 H29 H 0 1 N N N 20.898 10.936 60.074 -6.160 0.529 -2.551 H29 9RR 66 9RR H30 H30 H 0 1 N N N 21.788 10.596 61.400 -7.330 1.393 -3.393 H30 9RR 67 9RR H31 H31 H 0 1 N N N 17.771 8.112 59.119 -11.289 2.669 -1.272 H31 9RR 68 9RR H32 H32 H 0 1 N N N 18.277 6.635 58.642 -11.572 2.277 0.337 H32 9RR 69 # # 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 9RR N37 C31 SING N N 1 9RR C31 N32 DOUB Y N 2 9RR C31 N30 SING Y N 3 9RR N32 C33 SING Y N 4 9RR N30 C29 DOUB Y N 5 9RR C35 C34 SING N N 6 9RR C33 C34 SING N N 7 9RR C33 C28 DOUB Y N 8 9RR C29 C28 SING Y N 9 9RR C29 N36 SING N N 10 9RR C28 C25 SING N N 11 9RR N7 C2 SING N N 12 9RR C2 N3 DOUB Y N 13 9RR C2 N1 SING Y N 14 9RR N3 C4 SING Y N 15 9RR C25 C24 DOUB Y N 16 9RR C25 C26 SING Y N 17 9RR C10 C9 SING N N 18 9RR N1 C6 DOUB Y N 19 9RR C4 N8 SING N N 20 9RR C4 C5 DOUB Y N 21 9RR C12 C13 DOUB Y N 22 9RR C12 C11 SING Y N 23 9RR C24 C23 SING Y N 24 9RR C26 C27 DOUB Y N 25 9RR C6 C5 SING Y N 26 9RR C6 C9 SING N N 27 9RR C5 C11 SING N N 28 9RR C13 C14 SING Y N 29 9RR C11 C16 DOUB Y N 30 9RR C23 C22 DOUB Y N 31 9RR C27 C22 SING Y N 32 9RR C14 O17 SING N N 33 9RR C14 C15 DOUB Y N 34 9RR C16 C15 SING Y N 35 9RR C22 O21 SING N N 36 9RR O17 C18 SING N N 37 9RR C18 C19 SING N N 38 9RR O21 C20 SING N N 39 9RR C20 C19 SING N N 40 9RR N37 H1 SING N N 41 9RR N37 H2 SING N N 42 9RR N36 H3 SING N N 43 9RR N36 H4 SING N N 44 9RR C34 H5 SING N N 45 9RR C34 H6 SING N N 46 9RR C35 H7 SING N N 47 9RR C35 H8 SING N N 48 9RR C35 H9 SING N N 49 9RR C24 H10 SING N N 50 9RR C23 H11 SING N N 51 9RR C26 H12 SING N N 52 9RR C27 H13 SING N N 53 9RR C20 H14 SING N N 54 9RR C20 H15 SING N N 55 9RR C19 H16 SING N N 56 9RR C19 H17 SING N N 57 9RR C18 H18 SING N N 58 9RR C18 H19 SING N N 59 9RR C13 H20 SING N N 60 9RR C12 H21 SING N N 61 9RR C15 H22 SING N N 62 9RR C16 H23 SING N N 63 9RR C9 H24 SING N N 64 9RR C9 H25 SING N N 65 9RR C10 H26 SING N N 66 9RR C10 H27 SING N N 67 9RR C10 H28 SING N N 68 9RR N8 H29 SING N N 69 9RR N8 H30 SING N N 70 9RR N7 H31 SING N N 71 9RR N7 H32 SING N N 72 # # 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 9RR SMILES ACDLabs 12.01 "Nc1nc(CC)c(c(n1)N)c2ccc(cc2)OCCCOc3ccc(cc3)c4c(CC)nc(nc4N)N" 9RR InChI InChI 1.03 "InChI=1S/C27H32N8O2/c1-3-20-22(24(28)34-26(30)32-20)16-6-10-18(11-7-16)36-14-5-15-37-19-12-8-17(9-13-19)23-21(4-2)33-27(31)35-25(23)29/h6-13H,3-5,14-15H2,1-2H3,(H4,28,30,32,34)(H4,29,31,33,35)" 9RR InChIKey InChI 1.03 CWKNXRKHGBGSLU-UHFFFAOYSA-N 9RR SMILES_CANONICAL CACTVS 3.385 "CCc1nc(N)nc(N)c1c2ccc(OCCCOc3ccc(cc3)c4c(N)nc(N)nc4CC)cc2" 9RR SMILES CACTVS 3.385 "CCc1nc(N)nc(N)c1c2ccc(OCCCOc3ccc(cc3)c4c(N)nc(N)nc4CC)cc2" 9RR SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCc1c(c(nc(n1)N)N)c2ccc(cc2)OCCCOc3ccc(cc3)c4c(nc(nc4N)N)CC" 9RR SMILES "OpenEye OEToolkits" 2.0.6 "CCc1c(c(nc(n1)N)N)c2ccc(cc2)OCCCOc3ccc(cc3)c4c(nc(nc4N)N)CC" # # 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 9RR "SYSTEMATIC NAME" ACDLabs 12.01 "5,5'-[propane-1,3-diylbis(oxy-4,1-phenylene)]bis(6-ethylpyrimidine-2,4-diamine)" 9RR "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "5-[4-[3-[4-[2,4-bis(azanyl)-6-ethyl-pyrimidin-5-yl]phenoxy]propoxy]phenyl]-6-ethyl-pyrimidine-2,4-diamine" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 9RR "Create component" 2018-07-04 PDBJ 9RR "Initial release" 2019-04-24 RCSB ##