data_45B # _chem_comp.id 45B _chem_comp.name "4-{[2-({4-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]phenyl}amino)-5-fluoropyrimidin-4-yl]amino}-N-(2-chlorophenyl)benzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C31 H29 Cl F N7 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-04-15 _chem_comp.pdbx_modified_date 2011-06-04 _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 602.058 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 45B _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 3H0Z _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 45B CL1 CL1 CL 0 0 N N N 31.879 23.476 57.889 5.569 3.913 0.880 CL1 45B 1 45B C13 C13 C 0 1 Y N N 31.168 23.849 56.294 7.206 3.700 0.340 C13 45B 2 45B C12 C12 C 0 1 Y N N 30.625 22.831 55.520 8.037 4.795 0.203 C12 45B 3 45B C11 C11 C 0 1 Y N N 30.068 23.132 54.288 9.341 4.625 -0.227 C11 45B 4 45B C10 C10 C 0 1 Y N N 30.065 24.449 53.839 9.816 3.361 -0.521 C10 45B 5 45B C9 C9 C 0 1 Y N N 30.615 25.463 54.621 8.990 2.262 -0.387 C9 45B 6 45B C8 C8 C 0 1 Y N N 31.173 25.157 55.855 7.683 2.427 0.050 C8 45B 7 45B N1 N1 N 0 1 N N N 31.728 26.166 56.657 6.846 1.315 0.193 N1 45B 8 45B C7 C7 C 0 1 N N N 33.038 26.439 56.679 7.007 0.243 -0.608 C7 45B 9 45B O2 O2 O 0 1 N N N 33.879 25.719 56.159 7.933 0.205 -1.395 O2 45B 10 45B C6 C6 C 0 1 Y N N 33.484 27.691 57.384 6.060 -0.885 -0.529 C6 45B 11 45B C4 C4 C 0 1 Y N N 34.832 27.977 57.534 6.225 -1.998 -1.359 C4 45B 12 45B C3 C3 C 0 1 Y N N 35.234 29.140 58.181 5.340 -3.049 -1.284 C3 45B 13 45B C14 C14 C 0 1 Y N N 32.546 28.584 57.899 4.998 -0.847 0.379 C14 45B 14 45B C15 C15 C 0 1 Y N N 32.948 29.748 58.545 4.116 -1.901 0.450 C15 45B 15 45B C2 C2 C 0 1 Y N N 34.296 30.034 58.688 4.280 -3.005 -0.382 C2 45B 16 45B N5 N5 N 0 1 N N N 34.680 31.211 59.356 3.386 -4.069 -0.308 N5 45B 17 45B C1 C1 C 0 1 Y N N 35.616 31.229 60.319 2.047 -3.833 -0.030 C1 45B 18 45B N6 N6 N 0 1 Y N N 36.168 30.120 60.818 1.597 -2.591 0.114 N6 45B 19 45B C16 C16 C 0 1 Y N N 36.024 32.430 60.729 1.151 -4.898 0.098 C16 45B 20 45B F4 F4 F 0 1 N N N 35.510 33.519 60.198 1.569 -6.175 -0.045 F4 45B 21 45B C17 C17 C 0 1 Y N N 36.953 32.566 61.683 -0.174 -4.614 0.375 C17 45B 22 45B N4 N4 N 0 1 Y N N 37.546 31.510 62.232 -0.551 -3.351 0.511 N4 45B 23 45B C5 C5 C 0 1 Y N N 37.031 30.190 61.977 0.320 -2.362 0.379 C5 45B 24 45B N8 N8 N 0 1 N N N 37.819 29.082 62.512 -0.116 -1.054 0.523 N8 45B 25 45B C C C 0 1 Y N N 37.922 27.798 62.052 -1.478 -0.785 0.685 C 45B 26 45B C30 C30 C 0 1 Y N N 38.932 27.018 62.611 -1.889 0.261 1.501 C30 45B 27 45B C29 C29 C 0 1 Y N N 39.134 25.695 62.217 -3.236 0.524 1.659 C29 45B 28 45B C20 C20 C 0 1 Y N N 38.326 25.111 61.250 -4.175 -0.253 1.005 C20 45B 29 45B C19 C19 C 0 1 Y N N 37.311 25.875 60.688 -3.769 -1.296 0.192 C19 45B 30 45B C18 C18 C 0 1 Y N N 37.110 27.197 61.084 -2.424 -1.560 0.025 C18 45B 31 45B C21 C21 C 0 1 N N N 38.545 23.664 60.839 -5.643 0.036 1.180 C21 45B 32 45B C22 C22 C 0 1 N N N 37.816 22.737 61.822 -6.091 1.017 0.127 C22 45B 33 45B O1 O1 O 0 1 N N N 36.619 22.947 62.012 -5.296 1.439 -0.686 O1 45B 34 45B N N N 0 1 N N N 38.446 21.719 62.464 -7.375 1.424 0.088 N 45B 35 45B C28 C28 C 0 1 N N N 37.738 20.856 63.401 -7.826 2.380 -0.934 C28 45B 36 45B C27 C27 C 0 1 N N N 38.359 21.174 64.758 -9.008 1.765 -1.692 C27 45B 37 45B N2 N2 N 0 1 N N N 39.732 20.686 64.676 -9.983 1.262 -0.714 N2 45B 38 45B C24 C24 C 0 1 N N N 40.525 21.448 63.711 -9.532 0.306 0.307 C24 45B 39 45B C23 C23 C 0 1 N N N 39.855 21.317 62.343 -8.351 0.917 1.062 C23 45B 40 45B C25 C25 C 0 1 N N N 40.223 19.659 65.403 -11.267 1.669 -0.753 C25 45B 41 45B O3 O3 O 0 1 N N N 41.380 19.272 65.307 -11.649 2.384 -1.655 O3 45B 42 45B C26 C26 C 0 1 N N N 39.296 18.970 66.366 -12.228 1.237 0.324 C26 45B 43 45B H12 H12 H 0 1 N N N 30.637 21.812 55.877 7.669 5.784 0.432 H12 45B 44 45B H11 H11 H 0 1 N N N 29.639 22.349 53.680 9.989 5.483 -0.334 H11 45B 45 45B H10 H10 H 0 1 N N N 29.634 24.687 52.878 10.835 3.233 -0.857 H10 45B 46 45B H9 H9 H 0 1 N N N 30.607 26.484 54.268 9.363 1.275 -0.617 H9 45B 47 45B HN1 HN1 H 0 1 N N N 31.118 26.705 57.238 6.150 1.315 0.868 HN1 45B 48 45B H4 H4 H 0 1 N N N 35.573 27.294 57.147 7.047 -2.033 -2.059 H4 45B 49 45B H3 H3 H 0 1 N N N 36.287 29.352 58.291 5.468 -3.909 -1.924 H3 45B 50 45B H14 H14 H 0 1 N N N 31.493 28.369 57.795 4.870 0.010 1.025 H14 45B 51 45B H15 H15 H 0 1 N N N 32.208 30.430 58.936 3.296 -1.872 1.151 H15 45B 52 45B HN5 HN5 H 0 1 N N N 34.237 32.071 59.103 3.699 -4.976 -0.451 HN5 45B 53 45B H17 H17 H 0 1 N N N 37.227 33.557 62.015 -0.893 -5.413 0.480 H17 45B 54 45B HN8 HN8 H 0 1 N N N 38.358 29.292 63.328 0.524 -0.325 0.512 HN8 45B 55 45B H30 H30 H 0 1 N N N 39.573 27.447 63.367 -1.157 0.868 2.012 H30 45B 56 45B H29 H29 H 0 1 N N N 39.928 25.118 62.669 -3.556 1.337 2.293 H29 45B 57 45B H19 H19 H 0 1 N N N 36.670 25.440 59.935 -4.505 -1.901 -0.316 H19 45B 58 45B H18 H18 H 0 1 N N N 36.311 27.768 60.634 -2.108 -2.371 -0.614 H18 45B 59 45B H21 H21 H 0 1 N N N 38.149 23.507 59.825 -6.211 -0.889 1.080 H21 45B 60 45B H21A H21A H 0 0 N N N 39.621 23.438 60.852 -5.815 0.462 2.169 H21A 45B 61 45B H28 H28 H 0 1 N N N 36.659 21.068 63.399 -8.141 3.307 -0.454 H28 45B 62 45B H28A H28A H 0 0 N N N 37.833 19.792 63.139 -7.011 2.584 -1.629 H28A 45B 63 45B H27 H27 H 0 1 N N N 38.338 22.256 64.955 -9.477 2.525 -2.318 H27 45B 64 45B H27A H27A H 0 0 N N N 37.805 20.700 65.582 -8.656 0.942 -2.314 H27A 45B 65 45B H24 H24 H 0 1 N N N 40.566 22.506 64.010 -10.347 0.102 1.002 H24 45B 66 45B H24A H24A H 0 0 N N N 41.554 21.061 63.671 -9.217 -0.621 -0.172 H24A 45B 67 45B H23 H23 H 0 1 N N N 39.914 20.274 62.000 -7.883 0.154 1.685 H23 45B 68 45B H23A H23A H 0 0 N N N 40.366 21.963 61.614 -8.704 1.737 1.687 H23A 45B 69 45B H26 H26 H 0 1 N N N 39.817 18.802 67.320 -12.138 1.905 1.180 H26 45B 70 45B H26A H26A H 0 0 N N N 38.411 19.600 66.538 -13.247 1.275 -0.062 H26A 45B 71 45B H26B H26B H 0 0 N N N 38.982 18.004 65.945 -11.994 0.218 0.632 H26B 45B 72 # 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 45B CL1 C13 SING N N 1 45B C13 C12 DOUB Y N 2 45B C13 C8 SING Y N 3 45B C12 C11 SING Y N 4 45B C11 C10 DOUB Y N 5 45B C10 C9 SING Y N 6 45B C9 C8 DOUB Y N 7 45B C8 N1 SING N N 8 45B N1 C7 SING N N 9 45B C7 O2 DOUB N N 10 45B C7 C6 SING N N 11 45B C6 C4 DOUB Y N 12 45B C6 C14 SING Y N 13 45B C4 C3 SING Y N 14 45B C3 C2 DOUB Y N 15 45B C14 C15 DOUB Y N 16 45B C15 C2 SING Y N 17 45B C2 N5 SING N N 18 45B N5 C1 SING N N 19 45B C1 N6 DOUB Y N 20 45B C1 C16 SING Y N 21 45B N6 C5 SING Y N 22 45B C16 F4 SING N N 23 45B C16 C17 DOUB Y N 24 45B C17 N4 SING Y N 25 45B N4 C5 DOUB Y N 26 45B C5 N8 SING N N 27 45B N8 C SING N N 28 45B C C30 DOUB Y N 29 45B C C18 SING Y N 30 45B C30 C29 SING Y N 31 45B C29 C20 DOUB Y N 32 45B C20 C19 SING Y N 33 45B C20 C21 SING N N 34 45B C19 C18 DOUB Y N 35 45B C21 C22 SING N N 36 45B C22 O1 DOUB N N 37 45B C22 N SING N N 38 45B N C28 SING N N 39 45B N C23 SING N N 40 45B C28 C27 SING N N 41 45B C27 N2 SING N N 42 45B N2 C24 SING N N 43 45B N2 C25 SING N N 44 45B C24 C23 SING N N 45 45B C25 O3 DOUB N N 46 45B C25 C26 SING N N 47 45B C12 H12 SING N N 48 45B C11 H11 SING N N 49 45B C10 H10 SING N N 50 45B C9 H9 SING N N 51 45B N1 HN1 SING N N 52 45B C4 H4 SING N N 53 45B C3 H3 SING N N 54 45B C14 H14 SING N N 55 45B C15 H15 SING N N 56 45B N5 HN5 SING N N 57 45B C17 H17 SING N N 58 45B N8 HN8 SING N N 59 45B C30 H30 SING N N 60 45B C29 H29 SING N N 61 45B C19 H19 SING N N 62 45B C18 H18 SING N N 63 45B C21 H21 SING N N 64 45B C21 H21A SING N N 65 45B C28 H28 SING N N 66 45B C28 H28A SING N N 67 45B C27 H27 SING N N 68 45B C27 H27A SING N N 69 45B C24 H24 SING N N 70 45B C24 H24A SING N N 71 45B C23 H23 SING N N 72 45B C23 H23A SING N N 73 45B C26 H26 SING N N 74 45B C26 H26A SING N N 75 45B C26 H26B SING N N 76 # 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 45B SMILES ACDLabs 10.04 "O=C(N5CCN(C(=O)Cc4ccc(Nc3nc(Nc2ccc(C(=O)Nc1ccccc1Cl)cc2)c(F)cn3)cc4)CC5)C" 45B SMILES_CANONICAL CACTVS 3.341 "CC(=O)N1CCN(CC1)C(=O)Cc2ccc(Nc3ncc(F)c(Nc4ccc(cc4)C(=O)Nc5ccccc5Cl)n3)cc2" 45B SMILES CACTVS 3.341 "CC(=O)N1CCN(CC1)C(=O)Cc2ccc(Nc3ncc(F)c(Nc4ccc(cc4)C(=O)Nc5ccccc5Cl)n3)cc2" 45B SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(=O)N1CCN(CC1)C(=O)Cc2ccc(cc2)Nc3ncc(c(n3)Nc4ccc(cc4)C(=O)Nc5ccccc5Cl)F" 45B SMILES "OpenEye OEToolkits" 1.5.0 "CC(=O)N1CCN(CC1)C(=O)Cc2ccc(cc2)Nc3ncc(c(n3)Nc4ccc(cc4)C(=O)Nc5ccccc5Cl)F" 45B InChI InChI 1.03 "InChI=1S/C31H29ClFN7O3/c1-20(41)39-14-16-40(17-15-39)28(42)18-21-6-10-24(11-7-21)36-31-34-19-26(33)29(38-31)35-23-12-8-22(9-13-23)30(43)37-27-5-3-2-4-25(27)32/h2-13,19H,14-18H2,1H3,(H,37,43)(H2,34,35,36,38)" 45B InChIKey InChI 1.03 GAAHSFKFIMENOG-UHFFFAOYSA-N # 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 45B "SYSTEMATIC NAME" ACDLabs 10.04 "4-{[2-({4-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]phenyl}amino)-5-fluoropyrimidin-4-yl]amino}-N-(2-chlorophenyl)benzamide" 45B "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "N-(2-chlorophenyl)-4-[[2-[[4-[2-(4-ethanoylpiperazin-1-yl)-2-oxo-ethyl]phenyl]amino]-5-fluoro-pyrimidin-4-yl]amino]benzamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 45B "Create component" 2009-04-15 RCSB 45B "Modify aromatic_flag" 2011-06-04 RCSB 45B "Modify descriptor" 2011-06-04 RCSB #