data_DQF # _chem_comp.id DQF _chem_comp.name "4-[3-[3-[2,6-bis(azanyl)-5-(3-chlorophenyl)pyrimidin-4-yl]propoxy]phenoxy]butanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H25 Cl N4 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-08-21 _chem_comp.pdbx_modified_date 2019-11-29 _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 456.922 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DQF _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 6KPR _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 DQF C4 C1 C 0 1 Y N N 28.905 -6.214 57.340 4.179 1.627 0.201 C4 DQF 1 DQF C5 C2 C 0 1 Y N N 28.379 -5.367 58.361 5.001 0.543 -0.096 C5 DQF 2 DQF C6 C3 C 0 1 Y N N 27.540 -4.298 57.909 6.157 0.775 -0.865 C6 DQF 3 DQF N1 N1 N 0 1 Y N N 27.243 -4.098 56.574 6.418 2.011 -1.274 N1 DQF 4 DQF N3 N2 N 0 1 Y N N 28.562 -5.945 56.031 4.507 2.828 -0.250 N3 DQF 5 DQF OBE O1 O 0 1 N N N 30.918 -12.759 63.667 -9.909 -0.431 -2.139 OBE DQF 6 DQF CBD C4 C 0 1 N N N 31.817 -11.940 64.026 -10.173 -0.354 -0.962 CBD DQF 7 DQF OBF O2 O 0 1 N N N 33.056 -12.050 63.816 -11.446 -0.472 -0.551 OBF DQF 8 DQF CBC C5 C 0 1 N N N 31.398 -10.710 64.829 -9.075 -0.125 0.043 CBC DQF 9 DQF CBB C6 C 0 1 N N N 31.475 -9.468 63.908 -7.731 -0.028 -0.682 CBB DQF 10 DQF CBA C7 C 0 1 N N N 32.867 -9.315 63.312 -6.616 0.205 0.339 CBA DQF 11 DQF OAZ O3 O 0 1 N N N 33.053 -7.863 63.287 -5.361 0.295 -0.339 OAZ DQF 12 DQF CAX C8 C 0 1 Y N N 33.301 -7.089 62.190 -4.259 0.502 0.428 CAX DQF 13 DQF CAY C9 C 0 1 Y N N 32.641 -7.390 61.009 -3.010 0.607 -0.165 CAY DQF 14 DQF CAW C10 C 0 1 Y N N 34.166 -5.941 62.230 -4.383 0.616 1.806 CAW DQF 15 DQF CAV C11 C 0 1 Y N N 34.413 -5.105 61.116 -3.263 0.827 2.587 CAV DQF 16 DQF CAU C12 C 0 1 Y N N 33.752 -5.440 59.931 -2.016 0.926 1.998 CAU DQF 17 DQF CAT C13 C 0 1 Y N N 32.882 -6.561 59.916 -1.888 0.824 0.620 CAT DQF 18 DQF OAS O4 O 0 1 N N N 32.213 -7.009 58.849 -0.662 0.922 0.042 OAS DQF 19 DQF CAR C14 C 0 1 N N N 31.779 -6.135 57.915 0.451 1.129 0.914 CAR DQF 20 DQF CAQ C15 C 0 1 N N N 31.124 -7.136 57.010 1.737 1.213 0.088 CAQ DQF 21 DQF CAJ C16 C 0 1 N N N 29.774 -7.380 57.615 2.929 1.435 1.021 CAJ DQF 22 DQF C2 C17 C 0 1 Y N N 27.764 -4.928 55.622 5.606 3.012 -0.966 C2 DQF 23 DQF NAH N3 N 0 1 N N N 27.488 -4.729 54.315 5.908 4.285 -1.416 NAH DQF 24 DQF NAG N4 N 0 1 N N N 27.013 -3.463 58.793 7.008 -0.267 -1.188 NAG DQF 25 DQF CAI C18 C 0 1 Y N N 28.688 -5.544 59.716 4.668 -0.819 0.384 CAI DQF 26 DQF CAO C19 C 0 1 Y N N 29.458 -4.601 60.402 4.288 -1.807 -0.522 CAO DQF 27 DQF CAN C20 C 0 1 Y N N 29.804 -4.710 61.760 3.978 -3.075 -0.068 CAN DQF 28 DQF CL CL1 CL 0 0 N N N 30.750 -3.415 62.501 3.505 -4.307 -1.196 CL DQF 29 DQF CAM C21 C 0 1 Y N N 29.401 -5.822 62.487 4.046 -3.364 1.284 CAM DQF 30 DQF CAL C22 C 0 1 Y N N 28.697 -6.801 61.802 4.422 -2.386 2.187 CAL DQF 31 DQF CAK C23 C 0 1 Y N N 28.369 -6.671 60.435 4.739 -1.118 1.744 CAK DQF 32 DQF H1 H1 H 0 1 N N N 33.227 -12.853 63.339 -12.116 -0.618 -1.233 H1 DQF 33 DQF H2 H2 H 0 1 N N N 32.075 -10.578 65.686 -9.264 0.803 0.583 H2 DQF 34 DQF H3 H3 H 0 1 N N N 30.368 -10.838 65.193 -9.048 -0.956 0.748 H3 DQF 35 DQF H4 H4 H 0 1 N N N 31.235 -8.569 64.495 -7.542 -0.956 -1.222 H4 DQF 36 DQF H5 H5 H 0 1 N N N 30.745 -9.579 63.093 -7.758 0.804 -1.387 H5 DQF 37 DQF H6 H6 H 0 1 N N N 32.912 -9.737 62.297 -6.805 1.132 0.879 H6 DQF 38 DQF H7 H7 H 0 1 N N N 33.624 -9.800 63.945 -6.589 -0.627 1.043 H7 DQF 39 DQF H8 H8 H 0 1 N N N 31.968 -8.232 60.939 -2.911 0.518 -1.237 H8 DQF 40 DQF H9 H9 H 0 1 N N N 34.655 -5.704 63.163 -5.356 0.539 2.268 H9 DQF 41 DQF H10 H10 H 0 1 N N N 35.076 -4.255 61.178 -3.362 0.916 3.658 H10 DQF 42 DQF H11 H11 H 0 1 N N N 33.902 -4.853 59.037 -1.142 1.092 2.611 H11 DQF 43 DQF H12 H12 H 0 1 N N N 32.606 -5.602 57.423 0.313 2.059 1.465 H12 DQF 44 DQF H13 H13 H 0 1 N N N 31.063 -5.406 58.323 0.524 0.298 1.615 H13 DQF 45 DQF H14 H14 H 0 1 N N N 31.707 -8.068 56.978 1.875 0.283 -0.464 H14 DQF 46 DQF H15 H15 H 0 1 N N N 31.024 -6.730 55.992 1.664 2.044 -0.614 H15 DQF 47 DQF H16 H16 H 0 1 N N N 29.329 -8.284 57.173 3.049 0.567 1.669 H16 DQF 48 DQF H17 H17 H 0 1 N N N 29.876 -7.516 58.702 2.753 2.322 1.629 H17 DQF 49 DQF H18 H18 H 0 1 N N N 27.952 -5.424 53.766 5.320 5.026 -1.206 H18 DQF 50 DQF H19 H19 H 0 1 N N N 26.501 -4.794 54.169 6.709 4.436 -1.942 H19 DQF 51 DQF H20 H20 H 0 1 N N N 26.453 -2.784 58.318 6.810 -1.166 -0.884 H20 DQF 52 DQF H21 H21 H 0 1 N N N 26.443 -3.975 59.436 7.803 -0.097 -1.718 H21 DQF 53 DQF H22 H22 H 0 1 N N N 29.808 -3.737 59.856 4.235 -1.582 -1.577 H22 DQF 54 DQF H23 H23 H 0 1 N N N 29.626 -5.920 63.539 3.803 -4.356 1.635 H23 DQF 55 DQF H24 H24 H 0 1 N N N 28.390 -7.691 62.331 4.472 -2.617 3.241 H24 DQF 56 DQF H25 H25 H 0 1 N N N 27.853 -7.480 59.940 5.037 -0.357 2.451 H25 DQF 57 # # 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 DQF NAH C2 SING N N 1 DQF C2 N3 DOUB Y N 2 DQF C2 N1 SING Y N 3 DQF N3 C4 SING Y N 4 DQF N1 C6 DOUB Y N 5 DQF CAQ CAJ SING N N 6 DQF CAQ CAR SING N N 7 DQF C4 CAJ SING N N 8 DQF C4 C5 DOUB Y N 9 DQF C6 C5 SING Y N 10 DQF C6 NAG SING N N 11 DQF CAR OAS SING N N 12 DQF C5 CAI SING N N 13 DQF OAS CAT SING N N 14 DQF CAI CAO DOUB Y N 15 DQF CAI CAK SING Y N 16 DQF CAT CAU DOUB Y N 17 DQF CAT CAY SING Y N 18 DQF CAU CAV SING Y N 19 DQF CAO CAN SING Y N 20 DQF CAK CAL DOUB Y N 21 DQF CAY CAX DOUB Y N 22 DQF CAV CAW DOUB Y N 23 DQF CAN CAM DOUB Y N 24 DQF CAN CL SING N N 25 DQF CAL CAM SING Y N 26 DQF CAX CAW SING Y N 27 DQF CAX OAZ SING N N 28 DQF OAZ CBA SING N N 29 DQF CBA CBB SING N N 30 DQF OBE CBD DOUB N N 31 DQF OBF CBD SING N N 32 DQF CBB CBC SING N N 33 DQF CBD CBC SING N N 34 DQF OBF H1 SING N N 35 DQF CBC H2 SING N N 36 DQF CBC H3 SING N N 37 DQF CBB H4 SING N N 38 DQF CBB H5 SING N N 39 DQF CBA H6 SING N N 40 DQF CBA H7 SING N N 41 DQF CAY H8 SING N N 42 DQF CAW H9 SING N N 43 DQF CAV H10 SING N N 44 DQF CAU H11 SING N N 45 DQF CAR H12 SING N N 46 DQF CAR H13 SING N N 47 DQF CAQ H14 SING N N 48 DQF CAQ H15 SING N N 49 DQF CAJ H16 SING N N 50 DQF CAJ H17 SING N N 51 DQF NAH H18 SING N N 52 DQF NAH H19 SING N N 53 DQF NAG H20 SING N N 54 DQF NAG H21 SING N N 55 DQF CAO H22 SING N N 56 DQF CAM H23 SING N N 57 DQF CAL H24 SING N N 58 DQF CAK H25 SING N N 59 # # 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 DQF InChI InChI 1.03 "InChI=1S/C23H25ClN4O4/c24-16-6-1-5-15(13-16)21-19(27-23(26)28-22(21)25)9-3-11-31-17-7-2-8-18(14-17)32-12-4-10-20(29)30/h1-2,5-8,13-14H,3-4,9-12H2,(H,29,30)(H4,25,26,27,28)" DQF InChIKey InChI 1.03 OXGBDAHIBSSGDL-UHFFFAOYSA-N DQF SMILES_CANONICAL CACTVS 3.385 "Nc1nc(N)c(c(CCCOc2cccc(OCCCC(O)=O)c2)n1)c3cccc(Cl)c3" DQF SMILES CACTVS 3.385 "Nc1nc(N)c(c(CCCOc2cccc(OCCCC(O)=O)c2)n1)c3cccc(Cl)c3" DQF SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(cc(c1)Cl)c2c(nc(nc2N)N)CCCOc3cccc(c3)OCCCC(=O)O" DQF SMILES "OpenEye OEToolkits" 2.0.7 "c1cc(cc(c1)Cl)c2c(nc(nc2N)N)CCCOc3cccc(c3)OCCCC(=O)O" # _pdbx_chem_comp_identifier.comp_id DQF _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "4-[3-[3-[2,6-bis(azanyl)-5-(3-chlorophenyl)pyrimidin-4-yl]propoxy]phenoxy]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 DQF "Create component" 2019-08-21 PDBJ DQF "Initial release" 2019-12-04 RCSB ##