data_C0Q # _chem_comp.id C0Q _chem_comp.name "anilinopyrimidine ligand" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H25 Cl N6 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-11-04 _chem_comp.pdbx_modified_date 2018-10-19 _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 444.915 _chem_comp.one_letter_code ? _chem_comp.three_letter_code C0Q _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 6EW8 _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 C0Q C1 C1 C 0 1 Y N N 11.302 3.423 -11.986 -3.373 -0.232 0.069 C1 C0Q 1 C0Q C2 C2 C 0 1 Y N N 10.627 3.805 -13.180 -3.519 1.090 -0.315 C2 C0Q 2 C0Q C3 C3 C 0 1 Y N N 10.912 3.139 -14.368 -2.396 1.859 -0.543 C3 C0Q 3 C0Q C7 C4 C 0 1 N N N 14.110 1.373 -10.789 -0.687 -2.592 0.906 C7 C0Q 4 C0Q C8 C5 C 0 1 N N N 15.207 2.387 -10.764 -0.022 -3.030 -0.401 C8 C0Q 5 C0Q C9 C6 C 0 1 N N N 16.334 2.495 -12.883 2.173 -2.082 -0.604 C9 C0Q 6 C0Q C10 C7 C 0 1 N N R 16.534 3.432 -14.063 3.132 -1.699 0.526 C10 C0Q 7 C0Q C11 C8 C 0 1 N N N 17.603 4.520 -13.674 4.139 -2.837 0.728 C11 C0Q 8 C0Q C12 C9 C 0 1 N N N 19.081 3.641 -15.363 5.616 -1.776 -0.897 C12 C0Q 9 C0Q C13 C10 C 0 1 N N N 18.227 2.424 -15.623 4.604 -0.639 -1.076 C13 C0Q 10 C0Q C14 C11 C 0 1 Y N N 15.753 2.056 -16.037 3.142 0.690 0.253 C14 C0Q 11 C0Q C15 C12 C 0 1 Y N N 15.061 0.870 -17.854 3.252 2.951 0.748 C15 C0Q 12 C0Q C16 C13 C 0 1 Y N N 13.761 0.880 -17.377 1.955 3.096 0.310 C16 C0Q 13 C0Q C19 C14 C 0 1 N N N 9.837 5.921 -12.113 -5.898 0.641 -0.936 C19 C0Q 14 C0Q C20 C15 C 0 1 N N N 10.071 5.207 -10.811 -5.719 -0.629 -0.157 C20 C0Q 15 C0Q O2 O1 O 0 1 N N N 9.508 5.572 -9.791 -6.692 -1.301 0.113 O2 C0Q 16 C0Q N N1 N 0 1 N N N 10.954 4.156 -10.801 -4.506 -1.040 0.248 N C0Q 17 C0Q C C16 C 0 1 N N N 11.638 3.852 -9.541 -4.363 -2.352 0.885 C C0Q 18 C0Q C18 C17 C 0 1 N N N 9.567 4.879 -13.165 -4.890 1.690 -0.497 C18 C0Q 19 C0Q C4 C18 C 0 1 Y N N 11.842 2.105 -14.399 -1.118 1.329 -0.340 C4 C0Q 20 C0Q N5 N2 N 0 1 N N N 12.255 1.530 -15.618 -0.047 2.201 -0.574 N5 C0Q 21 C0Q C17 C19 C 0 1 Y N N 13.516 1.511 -16.157 1.250 1.954 -0.110 C17 C0Q 22 C0Q CL CL1 CL 0 0 N N N 12.517 0.067 -18.264 1.204 4.661 0.277 CL C0Q 23 C0Q N3 N3 N 0 1 Y N N 16.076 1.449 -17.198 3.804 1.752 0.708 N3 C0Q 24 C0Q N4 N4 N 0 1 Y N N 14.519 2.097 -15.485 1.866 0.785 -0.107 N4 C0Q 25 C0Q N2 N5 N 0 1 N N N 16.817 2.664 -15.293 3.856 -0.473 0.167 N2 C0Q 26 C0Q N1 N6 N 0 1 N N N 18.953 4.040 -13.970 4.926 -3.006 -0.499 N1 C0Q 27 C0Q O1 O2 O 0 1 N N N 15.326 3.028 -12.029 1.383 -3.197 -0.185 O1 C0Q 28 C0Q O O3 O 0 1 N N N 12.822 2.018 -10.839 -1.985 -2.073 0.642 O C0Q 29 C0Q C6 C20 C 0 1 Y N N 12.264 2.398 -12.037 -2.103 -0.772 0.272 C6 C0Q 30 C0Q C5 C21 C 0 1 Y N N 12.511 1.734 -13.233 -0.979 0.017 0.071 C5 C0Q 31 C0Q H4 H1 H 0 1 N N N 10.405 3.428 -15.277 -2.505 2.878 -0.881 H4 C0Q 32 C0Q H6 H2 H 0 1 N N N 14.169 0.754 -9.881 -0.768 -3.449 1.575 H6 C0Q 33 C0Q H7 H3 H 0 1 N N N 14.229 0.734 -11.677 -0.079 -1.822 1.380 H7 C0Q 34 C0Q H9 H4 H 0 1 N N N 16.156 1.887 -10.522 -0.455 -3.975 -0.730 H9 C0Q 35 C0Q H8 H5 H 0 1 N N N 14.984 3.142 -9.996 -0.185 -2.269 -1.164 H8 C0Q 36 C0Q H11 H6 H 0 1 N N N 16.022 1.505 -13.248 1.522 -1.238 -0.832 H11 C0Q 37 C0Q H10 H7 H 0 1 N N N 17.277 2.400 -12.325 2.744 -2.353 -1.492 H10 C0Q 38 C0Q H H8 H 0 1 N N N 15.585 3.967 -14.216 2.570 -1.538 1.441 H C0Q 39 C0Q H13 H9 H 0 1 N N N 17.411 5.438 -14.249 4.804 -2.592 1.557 H13 C0Q 40 C0Q H12 H10 H 0 1 N N N 17.524 4.737 -12.599 3.605 -3.761 0.950 H12 C0Q 41 C0Q H16 H11 H 0 1 N N N 20.133 3.403 -15.580 6.141 -1.943 -1.837 H16 C0Q 42 C0Q H15 H12 H 0 1 N N N 18.750 4.465 -16.012 6.335 -1.499 -0.126 H15 C0Q 43 C0Q H17 H13 H 0 1 N N N 18.303 2.157 -16.687 5.132 0.286 -1.310 H17 C0Q 44 C0Q H18 H14 H 0 1 N N N 18.599 1.591 -15.009 3.918 -0.885 -1.886 H18 C0Q 45 C0Q H19 H15 H 0 1 N N N 15.265 0.376 -18.792 3.807 3.801 1.115 H19 C0Q 46 C0Q H23 H16 H 0 1 N N N 10.728 6.506 -12.385 -5.762 0.434 -1.997 H23 C0Q 47 C0Q H24 H17 H 0 1 N N N 8.971 6.593 -12.021 -6.905 1.024 -0.771 H24 C0Q 48 C0Q H1 H18 H 0 1 N N N 11.249 4.504 -8.745 -3.874 -2.235 1.852 H1 C0Q 49 C0Q H3 H19 H 0 1 N N N 11.461 2.800 -9.272 -5.348 -2.795 1.027 H3 C0Q 50 C0Q H2 H20 H 0 1 N N N 12.718 4.023 -9.660 -3.761 -3.001 0.249 H2 C0Q 51 C0Q H21 H21 H 0 1 N N N 9.542 5.367 -14.150 -5.217 2.127 0.447 H21 C0Q 52 C0Q H22 H22 H 0 1 N N N 8.592 4.413 -12.961 -4.839 2.474 -1.253 H22 C0Q 53 C0Q H20 H23 H 0 1 N N N 11.541 1.081 -16.156 -0.212 3.013 -1.080 H20 C0Q 54 C0Q H25 H24 H 0 1 N N N 19.154 3.253 -13.386 4.352 -3.357 -1.251 H25 C0Q 55 C0Q H5 H26 H 0 1 N N N 13.226 0.925 -13.259 0.005 -0.396 0.235 H5 C0Q 56 # 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 C0Q CL C16 SING N N 1 C0Q C15 C16 DOUB Y N 2 C0Q C15 N3 SING Y N 3 C0Q C16 C17 SING Y N 4 C0Q N3 C14 DOUB Y N 5 C0Q C17 N5 SING N N 6 C0Q C17 N4 DOUB Y N 7 C0Q C14 N4 SING Y N 8 C0Q C14 N2 SING N N 9 C0Q C13 C12 SING N N 10 C0Q C13 N2 SING N N 11 C0Q N5 C4 SING N N 12 C0Q C12 N1 SING N N 13 C0Q N2 C10 SING N N 14 C0Q C4 C3 DOUB Y N 15 C0Q C4 C5 SING Y N 16 C0Q C3 C2 SING Y N 17 C0Q C10 C11 SING N N 18 C0Q C10 C9 SING N N 19 C0Q N1 C11 SING N N 20 C0Q C5 C6 DOUB Y N 21 C0Q C2 C18 SING N N 22 C0Q C2 C1 DOUB Y N 23 C0Q C18 C19 SING N N 24 C0Q C9 O1 SING N N 25 C0Q C19 C20 SING N N 26 C0Q C6 C1 SING Y N 27 C0Q C6 O SING N N 28 C0Q O1 C8 SING N N 29 C0Q C1 N SING N N 30 C0Q O C7 SING N N 31 C0Q C20 N SING N N 32 C0Q C20 O2 DOUB N N 33 C0Q N C SING N N 34 C0Q C7 C8 SING N N 35 C0Q C3 H4 SING N N 36 C0Q C7 H6 SING N N 37 C0Q C7 H7 SING N N 38 C0Q C8 H9 SING N N 39 C0Q C8 H8 SING N N 40 C0Q C9 H11 SING N N 41 C0Q C9 H10 SING N N 42 C0Q C10 H SING N N 43 C0Q C11 H13 SING N N 44 C0Q C11 H12 SING N N 45 C0Q C12 H16 SING N N 46 C0Q C12 H15 SING N N 47 C0Q C13 H17 SING N N 48 C0Q C13 H18 SING N N 49 C0Q C15 H19 SING N N 50 C0Q C19 H23 SING N N 51 C0Q C19 H24 SING N N 52 C0Q C H1 SING N N 53 C0Q C H3 SING N N 54 C0Q C H2 SING N N 55 C0Q C18 H21 SING N N 56 C0Q C18 H22 SING N N 57 C0Q N5 H20 SING N N 58 C0Q N1 H25 SING N N 59 C0Q C5 H5 SING N N 60 # 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 C0Q InChI InChI 1.03 "InChI=1S/C21H25ClN6O3/c1-27-18(29)3-2-13-8-14-9-17(19(13)27)31-7-6-30-12-15-10-23-4-5-28(15)21-24-11-16(22)20(25-14)26-21/h8-9,11,15,23H,2-7,10,12H2,1H3,(H,24,25,26)/t15-/m1/s1" C0Q InChIKey InChI 1.03 HEBYPYJZLRAGKE-OAHLLOKOSA-N C0Q SMILES_CANONICAL CACTVS 3.385 "CN1C(=O)CCc2cc3Nc4nc(ncc4Cl)N5CCNC[C@@H]5COCCOc(c3)c12" C0Q SMILES CACTVS 3.385 "CN1C(=O)CCc2cc3Nc4nc(ncc4Cl)N5CCNC[CH]5COCCOc(c3)c12" C0Q SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CN1c2c(cc3cc2OCCOC[C@H]4CNCCN4c5ncc(c(n5)N3)Cl)CCC1=O" C0Q SMILES "OpenEye OEToolkits" 2.0.6 "CN1c2c(cc3cc2OCCOCC4CNCCN4c5ncc(c(n5)N3)Cl)CCC1=O" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site C0Q "Create component" 2017-11-04 RCSB C0Q "Initial release" 2018-10-24 RCSB #