data_5KW # _chem_comp.id 5KW _chem_comp.name "2-chloro-N-{2-[(5-chloro-2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl)oxy]phenyl}acetamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H24 Cl2 N6 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-10-15 _chem_comp.pdbx_modified_date 2016-09-16 _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 487.382 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5KW _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 5E7R _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 5KW C01 C1 C 0 1 N N N -21.293 -51.884 -20.797 7.826 1.724 -1.339 C01 5KW 1 5KW N02 N1 N 0 1 N N N -20.538 -51.457 -21.766 8.265 0.647 -0.442 N02 5KW 2 5KW C03 C2 C 0 1 N N N -20.639 -50.076 -21.940 7.898 0.939 0.951 C03 5KW 3 5KW C04 C3 C 0 1 N N N -20.017 -49.316 -20.751 6.373 0.967 1.079 C04 5KW 4 5KW C05 C4 C 0 1 N N N -19.223 -51.892 -21.638 7.717 -0.648 -0.868 C05 5KW 5 5KW C06 C5 C 0 1 N N N -18.529 -51.228 -20.432 6.192 -0.621 -0.739 C06 5KW 6 5KW N07 N2 N 0 1 N N N -18.656 -49.765 -20.445 5.825 -0.329 0.653 N07 5KW 7 5KW C08 C6 C 0 1 Y N N -17.769 -48.928 -19.578 4.437 -0.367 0.825 C08 5KW 8 5KW C09 C7 C 0 1 Y N N -18.330 -48.035 -18.663 3.725 -1.508 0.481 C09 5KW 9 5KW C10 C8 C 0 1 Y N N -17.498 -47.250 -17.849 2.356 -1.546 0.650 C10 5KW 10 5KW C11 C9 C 0 1 Y N N -16.393 -49.038 -19.684 3.771 0.736 1.345 C11 5KW 11 5KW C12 C10 C 0 1 Y N N -15.561 -48.252 -18.869 2.401 0.698 1.515 C12 5KW 12 5KW C13 C11 C 0 1 Y N N -16.121 -47.360 -17.955 1.689 -0.442 1.165 C13 5KW 13 5KW N14 N3 N 0 1 N N N -15.240 -46.527 -17.092 0.300 -0.479 1.337 N14 5KW 14 5KW C15 C12 C 0 1 Y N N -13.903 -47.024 -16.700 -0.493 -1.159 0.426 C15 5KW 15 5KW N16 N4 N 0 1 Y N N -13.006 -46.154 -16.277 0.086 -1.834 -0.556 N16 5KW 16 5KW C17 C13 C 0 1 Y N N -11.786 -46.559 -15.912 -0.638 -2.496 -1.445 C17 5KW 17 5KW C18 C14 C 0 1 Y N N -11.494 -47.926 -15.993 -2.018 -2.478 -1.342 C18 5KW 18 5KW CL1 CL1 CL 0 0 N N N -9.882 -48.525 -15.520 -3.005 -3.333 -2.486 CL1 5KW 19 5KW C20 C15 C 0 1 Y N N -12.465 -48.817 -16.444 -2.597 -1.758 -0.297 C20 5KW 20 5KW O21 O1 O 0 1 N N N -12.190 -50.210 -16.534 -3.944 -1.714 -0.157 O21 5KW 21 5KW C22 C16 C 0 1 Y N N -12.402 -50.649 -17.866 -4.459 -0.913 0.813 C22 5KW 22 5KW C23 C17 C 0 1 Y N N -13.648 -51.117 -18.251 -4.860 -1.458 2.023 C23 5KW 23 5KW C24 C18 C 0 1 Y N N -13.857 -51.548 -19.559 -5.384 -0.643 3.009 C24 5KW 24 5KW C25 C19 C 0 1 Y N N -12.812 -51.509 -20.482 -5.510 0.717 2.792 C25 5KW 25 5KW C26 C20 C 0 1 Y N N -11.565 -51.041 -20.098 -5.113 1.268 1.589 C26 5KW 26 5KW C27 C21 C 0 1 Y N N -11.356 -50.609 -18.789 -4.581 0.458 0.597 C27 5KW 27 5KW N28 N5 N 0 1 N N N -10.047 -50.117 -18.384 -4.177 1.014 -0.624 N28 5KW 28 5KW C29 C22 C 0 1 N N N -8.839 -50.744 -18.906 -3.656 2.257 -0.659 C29 5KW 29 5KW C30 C23 C 0 1 N N N -7.465 -50.226 -18.480 -3.344 2.906 -1.982 C30 5KW 30 5KW O31 O2 O 0 1 N N N -8.922 -51.656 -19.662 -3.439 2.852 0.375 O31 5KW 31 5KW N32 N6 N 0 1 Y N N -13.658 -48.333 -16.789 -1.810 -1.122 0.562 N32 5KW 32 5KW H1 H1 H 0 1 N N N -21.181 -52.974 -20.697 6.738 1.785 -1.329 H1 5KW 33 5KW H2 H2 H 0 1 N N N -20.993 -51.397 -19.857 8.246 2.672 -1.002 H2 5KW 34 5KW H3 H3 H 0 1 N N N -22.343 -51.642 -21.017 8.169 1.516 -2.353 H3 5KW 35 5KW H5 H5 H 0 1 N N N -20.112 -49.791 -22.863 8.304 0.166 1.603 H5 5KW 36 5KW H6 H6 H 0 1 N N N -21.701 -49.802 -22.025 8.305 1.909 1.238 H6 5KW 37 5KW H7 H7 H 0 1 N N N -19.988 -48.244 -20.995 6.099 1.154 2.117 H7 5KW 38 5KW H8 H8 H 0 1 N N N -20.648 -49.473 -19.864 5.970 1.758 0.447 H8 5KW 39 5KW H9 H9 H 0 1 N N N -19.218 -52.983 -21.498 7.991 -0.836 -1.906 H9 5KW 40 5KW H10 H10 H 0 1 N N N -18.670 -51.637 -22.554 8.121 -1.439 -0.236 H10 5KW 41 5KW H11 H11 H 0 1 N N N -18.984 -51.613 -19.507 5.786 0.152 -1.392 H11 5KW 42 5KW H12 H12 H 0 1 N N N -17.461 -51.489 -20.452 5.785 -1.590 -1.027 H12 5KW 43 5KW H13 H13 H 0 1 N N N -19.403 -47.948 -18.581 4.244 -2.367 0.080 H13 5KW 44 5KW H14 H14 H 0 1 N N N -17.931 -46.560 -17.140 1.802 -2.434 0.383 H14 5KW 45 5KW H15 H15 H 0 1 N N N -15.959 -49.728 -20.393 4.325 1.622 1.617 H15 5KW 46 5KW H16 H16 H 0 1 N N N -14.488 -48.339 -18.950 1.884 1.555 1.919 H16 5KW 47 5KW H17 H17 H 0 1 N N N -15.552 -45.631 -16.777 -0.108 -0.030 2.093 H17 5KW 48 5KW H18 H18 H 0 1 N N N -11.047 -45.852 -15.565 -0.158 -3.044 -2.243 H18 5KW 49 5KW H19 H19 H 0 1 N N N -14.457 -51.148 -17.537 -4.763 -2.520 2.196 H19 5KW 50 5KW H20 H20 H 0 1 N N N -14.829 -51.912 -19.859 -5.696 -1.069 3.951 H20 5KW 51 5KW H21 H21 H 0 1 N N N -12.974 -51.843 -21.496 -5.924 1.349 3.564 H21 5KW 52 5KW H22 H22 H 0 1 N N N -10.756 -51.011 -20.813 -5.212 2.331 1.422 H22 5KW 53 5KW H23 H23 H 0 1 N N N -9.977 -49.349 -17.748 -4.272 0.505 -1.444 H23 5KW 54 5KW H24 H24 H 0 1 N N N -7.116 -50.785 -17.599 -2.616 2.300 -2.522 H24 5KW 55 5KW H25 H25 H 0 1 N N N -6.749 -50.356 -19.305 -4.258 2.987 -2.572 H25 5KW 56 5KW CL2 CL2 CL 0 0 N Y N -7.595 -48.618 -18.104 -2.664 4.552 -1.698 CL2 5KW 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 5KW C03 N02 SING N N 1 5KW C03 C04 SING N N 2 5KW N02 C05 SING N N 3 5KW N02 C01 SING N N 4 5KW C05 C06 SING N N 5 5KW C04 N07 SING N N 6 5KW C25 C26 DOUB Y N 7 5KW C25 C24 SING Y N 8 5KW N07 C06 SING N N 9 5KW N07 C08 SING N N 10 5KW C26 C27 SING Y N 11 5KW C11 C08 DOUB Y N 12 5KW C11 C12 SING Y N 13 5KW O31 C29 DOUB N N 14 5KW C08 C09 SING Y N 15 5KW C24 C23 DOUB Y N 16 5KW C29 C30 SING N N 17 5KW C29 N28 SING N N 18 5KW C12 C13 DOUB Y N 19 5KW C27 N28 SING N N 20 5KW C27 C22 DOUB Y N 21 5KW C09 C10 DOUB Y N 22 5KW C23 C22 SING Y N 23 5KW C13 C10 SING Y N 24 5KW C13 N14 SING N N 25 5KW C22 O21 SING N N 26 5KW N14 C15 SING N N 27 5KW N32 C15 DOUB Y N 28 5KW N32 C20 SING Y N 29 5KW C15 N16 SING Y N 30 5KW O21 C20 SING N N 31 5KW C20 C18 DOUB Y N 32 5KW N16 C17 DOUB Y N 33 5KW C18 C17 SING Y N 34 5KW C18 CL1 SING N N 35 5KW C01 H1 SING N N 36 5KW C01 H2 SING N N 37 5KW C01 H3 SING N N 38 5KW C03 H5 SING N N 39 5KW C03 H6 SING N N 40 5KW C04 H7 SING N N 41 5KW C04 H8 SING N N 42 5KW C05 H9 SING N N 43 5KW C05 H10 SING N N 44 5KW C06 H11 SING N N 45 5KW C06 H12 SING N N 46 5KW C09 H13 SING N N 47 5KW C10 H14 SING N N 48 5KW C11 H15 SING N N 49 5KW C12 H16 SING N N 50 5KW N14 H17 SING N N 51 5KW C17 H18 SING N N 52 5KW C23 H19 SING N N 53 5KW C24 H20 SING N N 54 5KW C25 H21 SING N N 55 5KW C26 H22 SING N N 56 5KW N28 H23 SING N N 57 5KW C30 H24 SING N N 58 5KW C30 H25 SING N N 59 5KW C30 CL2 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 5KW SMILES ACDLabs 12.01 "CN1CCN(CC1)c2ccc(cc2)Nc4ncc(Cl)c(Oc3ccccc3NC(CCl)=O)n4" 5KW InChI InChI 1.03 "InChI=1S/C23H24Cl2N6O2/c1-30-10-12-31(13-11-30)17-8-6-16(7-9-17)27-23-26-15-18(25)22(29-23)33-20-5-3-2-4-19(20)28-21(32)14-24/h2-9,15H,10-14H2,1H3,(H,28,32)(H,26,27,29)" 5KW InChIKey InChI 1.03 NQUKOQARFOAHTI-UHFFFAOYSA-N 5KW SMILES_CANONICAL CACTVS 3.385 "CN1CCN(CC1)c2ccc(Nc3ncc(Cl)c(Oc4ccccc4NC(=O)CCl)n3)cc2" 5KW SMILES CACTVS 3.385 "CN1CCN(CC1)c2ccc(Nc3ncc(Cl)c(Oc4ccccc4NC(=O)CCl)n3)cc2" 5KW SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CN1CCN(CC1)c2ccc(cc2)Nc3ncc(c(n3)Oc4ccccc4NC(=O)CCl)Cl" 5KW SMILES "OpenEye OEToolkits" 1.9.2 "CN1CCN(CC1)c2ccc(cc2)Nc3ncc(c(n3)Oc4ccccc4NC(=O)CCl)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 5KW "SYSTEMATIC NAME" ACDLabs 12.01 "2-chloro-N-{2-[(5-chloro-2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl)oxy]phenyl}acetamide" 5KW "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "2-chloranyl-N-[2-[5-chloranyl-2-[[4-(4-methylpiperazin-1-yl)phenyl]amino]pyrimidin-4-yl]oxyphenyl]ethanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 5KW "Create component" 2015-10-15 RCSB 5KW "Initial release" 2016-09-21 RCSB #