data_CQ3 # _chem_comp.id CQ3 _chem_comp.name "N-[2-[[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]amino]phenyl]propanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H22 Cl N5 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-04-13 _chem_comp.pdbx_modified_date 2015-05-22 _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 375.853 _chem_comp.one_letter_code ? _chem_comp.three_letter_code CQ3 _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 4ZZO _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 CQ3 C C C 0 1 N N N -11.078 11.573 42.477 7.676 0.254 -1.051 C CQ3 1 CQ3 N N N 0 1 N N N -12.619 14.879 42.591 3.974 -0.066 -0.554 N CQ3 2 CQ3 O O O 0 1 N N N -12.145 13.596 40.783 5.765 -1.245 0.015 O CQ3 3 CQ3 CL CL CL 0 0 N N N -15.086 11.321 39.873 0.822 3.595 0.571 CL CQ3 4 CQ3 C1 C1 C 0 1 N N N -11.179 13.012 42.908 6.227 0.716 -1.213 C1 CQ3 5 CQ3 N1 N1 N 0 1 N N N -14.902 14.110 41.050 1.442 0.662 0.393 N1 CQ3 6 CQ3 O1 O1 O 0 1 N N N -19.116 16.917 46.003 -7.069 -1.001 -0.952 O1 CQ3 7 CQ3 C2 C2 C 0 1 N N N -12.024 13.848 41.981 5.307 -0.269 -0.540 C2 CQ3 8 CQ3 N2 N2 N 0 1 Y N N -18.457 12.138 41.760 -2.539 1.561 0.271 N2 CQ3 9 CQ3 C3 C3 C 0 1 Y N N -13.470 15.856 42.023 3.112 -1.039 -0.034 C3 CQ3 10 CQ3 N3 N3 N 0 1 Y N N -17.022 14.057 41.984 -0.820 0.014 0.242 N3 CQ3 11 CQ3 C4 C4 C 0 1 Y N N -13.200 17.213 42.239 3.511 -2.366 0.019 C4 CQ3 12 CQ3 N4 N4 N 0 1 N N N -19.042 13.947 43.042 -3.034 -0.715 0.087 N4 CQ3 13 CQ3 C5 C5 C 0 1 Y N N -14.122 18.171 41.855 2.658 -3.325 0.533 C5 CQ3 14 CQ3 C6 C6 C 0 1 Y N N -15.314 17.796 41.264 1.405 -2.966 0.994 C6 CQ3 15 CQ3 C7 C7 C 0 1 Y N N -15.585 16.459 41.008 0.998 -1.646 0.945 C7 CQ3 16 CQ3 C8 C8 C 0 1 Y N N -14.656 15.475 41.362 1.850 -0.676 0.438 C8 CQ3 17 CQ3 C9 C9 C 0 1 Y N N -16.073 13.436 41.271 0.092 0.975 0.352 C9 CQ3 18 CQ3 C10 C10 C 0 1 Y N N -16.290 12.136 40.795 -0.330 2.305 0.427 C10 CQ3 19 CQ3 C11 C11 C 0 1 Y N N -17.506 11.521 41.052 -1.686 2.569 0.382 C11 CQ3 20 CQ3 C12 C12 C 0 1 Y N N -18.153 13.371 42.216 -2.110 0.310 0.203 C12 CQ3 21 CQ3 C13 C13 C 0 1 N N N -18.879 15.249 43.687 -4.466 -0.409 0.042 C13 CQ3 22 CQ3 C14 C14 C 0 1 N N N -17.925 15.138 44.872 -5.265 -1.621 0.531 C14 CQ3 23 CQ3 C15 C15 C 0 1 N N N -17.829 16.479 45.559 -6.760 -1.321 0.406 C15 CQ3 24 CQ3 C16 C16 C 0 1 N N N -19.994 17.100 44.879 -6.387 0.153 -1.449 C16 CQ3 25 CQ3 C17 C17 C 0 1 N N N -20.225 15.805 44.139 -4.876 -0.089 -1.399 C17 CQ3 26 CQ3 H H H 0 1 N N N -10.451 11.019 43.191 8.341 0.967 -1.538 H CQ3 27 CQ3 HA HA H 0 1 N N N -12.083 11.127 42.449 7.922 0.194 0.009 HA CQ3 28 CQ3 HB HB H 0 1 N N N -10.626 11.521 41.476 7.798 -0.728 -1.509 HB CQ3 29 CQ3 HN HN H 0 1 N N N -12.440 14.971 43.571 3.613 0.754 -0.925 HN CQ3 30 CQ3 H1 H1 H 0 1 N N N -11.624 13.046 43.914 6.105 1.698 -0.756 H1 CQ3 31 CQ3 H1A H1A H 0 1 N N N -10.166 13.440 42.940 5.981 0.777 -2.274 H1A CQ3 32 CQ3 HN1 HN1 H 0 1 N N N -14.153 13.596 40.632 2.105 1.371 0.390 HN1 CQ3 33 CQ3 H4 H4 H 0 1 N N N -12.273 17.512 42.705 4.489 -2.650 -0.341 H4 CQ3 34 CQ3 HN4 HN4 H 0 1 N N N -19.888 14.018 42.513 -2.733 -1.636 0.036 HN4 CQ3 35 CQ3 H5 H5 H 0 1 N N N -13.909 19.217 42.018 2.971 -4.358 0.573 H5 CQ3 36 CQ3 H6 H6 H 0 1 N N N -16.041 18.550 40.999 0.743 -3.719 1.394 H6 CQ3 37 CQ3 H7 H7 H 0 1 N N N -16.514 16.178 40.535 0.019 -1.369 1.307 H7 CQ3 38 CQ3 H11 H11 H 0 1 N N N -17.688 10.526 40.673 -2.046 3.586 0.437 H11 CQ3 39 CQ3 H13 H13 H 0 1 N N N -18.444 15.954 42.963 -4.675 0.448 0.681 H13 CQ3 40 CQ3 H14 H14 H 0 1 N N N -18.305 14.388 45.581 -5.016 -2.491 -0.077 H14 CQ3 41 CQ3 H14A H14A H 0 0 N N N -16.929 14.835 44.516 -5.019 -1.822 1.574 H14A CQ3 42 CQ3 H15 H15 H 0 1 N N N -17.421 17.217 44.853 -7.016 -0.476 1.046 H15 CQ3 43 CQ3 H15A H15A H 0 0 N N N -17.159 16.392 46.427 -7.334 -2.195 0.712 H15A CQ3 44 CQ3 H16 H16 H 0 1 N N N -20.960 17.483 45.239 -6.691 0.339 -2.479 H16 CQ3 45 CQ3 H16A H16A H 0 0 N N N -19.544 17.830 44.190 -6.638 1.017 -0.834 H16A CQ3 46 CQ3 H17 H17 H 0 1 N N N -20.862 15.989 43.261 -4.353 0.806 -1.736 H17 CQ3 47 CQ3 H17A H17A H 0 0 N N N -20.719 15.082 44.805 -4.619 -0.928 -2.046 H17A CQ3 48 # 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 CQ3 C C1 SING N N 1 CQ3 N C2 SING N N 2 CQ3 N C3 SING N N 3 CQ3 O C2 DOUB N N 4 CQ3 CL C10 SING N N 5 CQ3 C1 C2 SING N N 6 CQ3 N1 C8 SING N N 7 CQ3 N1 C9 SING N N 8 CQ3 O1 C15 SING N N 9 CQ3 O1 C16 SING N N 10 CQ3 N2 C11 DOUB Y N 11 CQ3 N2 C12 SING Y N 12 CQ3 C3 C4 DOUB Y N 13 CQ3 C3 C8 SING Y N 14 CQ3 N3 C9 SING Y N 15 CQ3 N3 C12 DOUB Y N 16 CQ3 C4 C5 SING Y N 17 CQ3 N4 C12 SING N N 18 CQ3 N4 C13 SING N N 19 CQ3 C5 C6 DOUB Y N 20 CQ3 C6 C7 SING Y N 21 CQ3 C7 C8 DOUB Y N 22 CQ3 C9 C10 DOUB Y N 23 CQ3 C10 C11 SING Y N 24 CQ3 C13 C14 SING N N 25 CQ3 C13 C17 SING N N 26 CQ3 C14 C15 SING N N 27 CQ3 C16 C17 SING N N 28 CQ3 C H SING N N 29 CQ3 C HA SING N N 30 CQ3 C HB SING N N 31 CQ3 N HN SING N N 32 CQ3 C1 H1 SING N N 33 CQ3 C1 H1A SING N N 34 CQ3 N1 HN1 SING N N 35 CQ3 C4 H4 SING N N 36 CQ3 N4 HN4 SING N N 37 CQ3 C5 H5 SING N N 38 CQ3 C6 H6 SING N N 39 CQ3 C7 H7 SING N N 40 CQ3 C11 H11 SING N N 41 CQ3 C13 H13 SING N N 42 CQ3 C14 H14 SING N N 43 CQ3 C14 H14A SING N N 44 CQ3 C15 H15 SING N N 45 CQ3 C15 H15A SING N N 46 CQ3 C16 H16 SING N N 47 CQ3 C16 H16A SING N N 48 CQ3 C17 H17 SING N N 49 CQ3 C17 H17A SING N N 50 # 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 CQ3 InChI InChI 1.03 "InChI=1S/C18H22ClN5O2/c1-2-16(25)22-14-5-3-4-6-15(14)23-17-13(19)11-20-18(24-17)21-12-7-9-26-10-8-12/h3-6,11-12H,2,7-10H2,1H3,(H,22,25)(H2,20,21,23,24)" CQ3 InChIKey InChI 1.03 JZDAKZQIQGCCGO-UHFFFAOYSA-N CQ3 SMILES_CANONICAL CACTVS 3.385 "CCC(=O)Nc1ccccc1Nc2nc(NC3CCOCC3)ncc2Cl" CQ3 SMILES CACTVS 3.385 "CCC(=O)Nc1ccccc1Nc2nc(NC3CCOCC3)ncc2Cl" CQ3 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCC(=O)Nc1ccccc1Nc2c(cnc(n2)NC3CCOCC3)Cl" CQ3 SMILES "OpenEye OEToolkits" 1.7.6 "CCC(=O)Nc1ccccc1Nc2c(cnc(n2)NC3CCOCC3)Cl" # 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 CQ3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "N-[2-[[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]amino]phenyl]propanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site CQ3 "Create component" 2015-04-13 EBI CQ3 "Initial release" 2015-05-27 RCSB #