data_LJF # _chem_comp.id LJF _chem_comp.name "N-[4-({3-[5-fluoro-2-(methylideneamino)pyrimidin-4-yl]pyridin-2-yl}oxy)phenyl]-2-(phenylamino)benzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C29 H21 F N6 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-08-02 _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 504.514 _chem_comp.one_letter_code ? _chem_comp.three_letter_code LJF _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 3O51 _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 LJF C10 C10 C 0 1 N N N 26.840 18.908 24.873 -6.954 -3.972 -0.566 C10 LJF 1 LJF N4 N4 N 0 1 N N N 26.312 19.019 23.499 -6.100 -3.143 -0.063 N4 LJF 2 LJF C1 C1 C 0 1 Y N N 25.920 17.951 22.794 -6.208 -1.803 -0.329 C1 LJF 3 LJF N1 N1 N 0 1 Y N N 25.550 16.803 23.417 -5.322 -0.967 0.196 N1 LJF 4 LJF N2 N2 N 0 1 Y N N 25.897 18.048 21.449 -7.192 -1.376 -1.110 N2 LJF 5 LJF C4 C4 C 0 1 Y N N 25.514 17.022 20.703 -7.330 -0.091 -1.392 C4 LJF 6 LJF C3 C3 C 0 1 Y N N 25.129 15.827 21.313 -6.431 0.820 -0.860 C3 LJF 7 LJF F1 F1 F 0 1 N N N 24.743 14.789 20.549 -6.543 2.140 -1.128 F1 LJF 8 LJF C2 C2 C 0 1 Y N N 25.146 15.725 22.709 -5.399 0.340 -0.043 C2 LJF 9 LJF C5 C5 C 0 1 Y N N 24.784 14.543 23.380 -4.412 1.272 0.549 C5 LJF 10 LJF C6 C6 C 0 1 Y N N 25.710 13.990 24.266 -4.821 2.503 1.069 C6 LJF 11 LJF C7 C7 C 0 1 Y N N 25.389 12.826 24.958 -3.860 3.339 1.612 C7 LJF 12 LJF C8 C8 C 0 1 Y N N 24.149 12.226 24.746 -2.538 2.937 1.625 C8 LJF 13 LJF N3 N3 N 0 1 Y N N 23.276 12.759 23.900 -2.175 1.769 1.129 N3 LJF 14 LJF C9 C9 C 0 1 Y N N 23.547 13.884 23.201 -3.055 0.933 0.604 C9 LJF 15 LJF O1 O1 O 0 1 N N N 22.596 14.405 22.357 -2.638 -0.259 0.110 O1 LJF 16 LJF C11 C11 C 0 1 Y N N 21.967 13.718 21.352 -1.332 -0.597 0.275 C11 LJF 17 LJF C16 C16 C 0 1 Y N N 20.642 14.041 21.061 -0.875 -1.012 1.518 C16 LJF 18 LJF C15 C15 C 0 1 Y N N 19.952 13.398 20.029 0.452 -1.356 1.686 C15 LJF 19 LJF C12 C12 C 0 1 Y N N 22.607 12.748 20.586 -0.458 -0.532 -0.800 C12 LJF 20 LJF C13 C13 C 0 1 Y N N 21.915 12.110 19.555 0.869 -0.876 -0.633 C13 LJF 21 LJF C14 C14 C 0 1 Y N N 20.577 12.408 19.276 1.329 -1.286 0.612 C14 LJF 22 LJF N5 N5 N 0 1 N N N 19.953 11.799 18.254 2.674 -1.633 0.782 N5 LJF 23 LJF C17 C17 C 0 1 N N N 19.983 10.485 18.019 3.615 -1.100 -0.023 C17 LJF 24 LJF O2 O2 O 0 1 N N N 20.566 9.683 18.742 3.312 -0.236 -0.823 O2 LJF 25 LJF C18 C18 C 0 1 Y N N 19.267 10.002 16.734 5.011 -1.566 0.066 C18 LJF 26 LJF C23 C23 C 0 1 Y N N 19.318 10.826 15.606 5.343 -2.635 0.901 C23 LJF 27 LJF C22 C22 C 0 1 Y N N 18.719 10.451 14.406 6.650 -3.066 0.980 C22 LJF 28 LJF C21 C21 C 0 1 Y N N 18.066 9.232 14.308 7.639 -2.442 0.235 C21 LJF 29 LJF C20 C20 C 0 1 Y N N 18.021 8.399 15.419 7.327 -1.384 -0.594 C20 LJF 30 LJF C19 C19 C 0 1 Y N N 18.618 8.765 16.629 6.014 -0.940 -0.692 C19 LJF 31 LJF N6 N6 N 0 1 N N N 18.557 7.945 17.681 5.697 0.125 -1.526 N6 LJF 32 LJF C24 C24 C 0 1 Y N N 17.735 6.891 17.789 5.435 1.385 -0.982 C24 LJF 33 LJF C25 C25 C 0 1 Y N N 18.182 5.756 18.470 5.013 2.424 -1.802 C25 LJF 34 LJF C26 C26 C 0 1 Y N N 17.353 4.638 18.605 4.754 3.667 -1.261 C26 LJF 35 LJF C27 C27 C 0 1 Y N N 16.065 4.655 18.064 4.914 3.879 0.096 C27 LJF 36 LJF C28 C28 C 0 1 Y N N 15.603 5.788 17.388 5.334 2.848 0.916 C28 LJF 37 LJF C29 C29 C 0 1 Y N N 16.436 6.903 17.260 5.589 1.600 0.382 C29 LJF 38 LJF H10 H10 H 0 1 N N N 26.921 17.939 25.344 -7.752 -3.609 -1.196 H10 LJF 39 LJF H10A H10A H 0 0 N N N 27.146 19.795 25.407 -6.866 -5.029 -0.360 H10A LJF 40 LJF H4 H4 H 0 1 N N N 25.500 17.110 19.627 -8.135 0.245 -2.029 H4 LJF 41 LJF H6 H6 H 0 1 N N N 26.670 14.463 24.414 -5.860 2.795 1.046 H6 LJF 42 LJF H7 H7 H 0 1 N N N 26.093 12.392 25.652 -4.141 4.298 2.022 H7 LJF 43 LJF H8 H8 H 0 1 N N N 23.896 11.319 25.275 -1.788 3.589 2.049 H8 LJF 44 LJF H16 H16 H 0 1 N N N 20.141 14.800 21.642 -1.556 -1.066 2.353 H16 LJF 45 LJF H15 H15 H 0 1 N N N 18.929 13.671 19.815 0.808 -1.678 2.653 H15 LJF 46 LJF H12 H12 H 0 1 N N N 23.636 12.490 20.789 -0.815 -0.213 -1.768 H12 LJF 47 LJF H13 H13 H 0 1 N N N 22.425 11.368 18.958 1.550 -0.825 -1.470 H13 LJF 48 LJF HN5 HN5 H 0 1 N N N 19.428 12.371 17.624 2.930 -2.258 1.479 HN5 LJF 49 LJF H23 H23 H 0 1 N N N 19.833 11.773 15.666 4.577 -3.125 1.484 H23 LJF 50 LJF H22 H22 H 0 1 N N N 18.763 11.110 13.551 6.905 -3.893 1.625 H22 LJF 51 LJF H21 H21 H 0 1 N N N 17.599 8.934 13.381 8.660 -2.786 0.305 H21 LJF 52 LJF H20 H20 H 0 1 N N N 17.514 7.448 15.346 8.103 -0.903 -1.171 H20 LJF 53 LJF HN6 HN6 H 0 1 N N N 19.172 8.131 18.447 5.658 -0.006 -2.486 HN6 LJF 54 LJF H25 H25 H 0 1 N N N 19.175 5.742 18.895 4.888 2.259 -2.862 H25 LJF 55 LJF H26 H26 H 0 1 N N N 17.708 3.762 19.127 4.426 4.475 -1.898 H26 LJF 56 LJF H27 H27 H 0 1 N N N 15.425 3.791 18.168 4.711 4.853 0.517 H27 LJF 57 LJF H28 H28 H 0 1 N N N 14.608 5.802 16.967 5.459 3.017 1.975 H28 LJF 58 LJF H29 H29 H 0 1 N N N 16.076 7.783 16.748 5.913 0.794 1.023 H29 LJF 59 # 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 LJF N4 C10 DOUB N N 1 LJF C10 H10 SING N N 2 LJF C10 H10A SING N N 3 LJF C1 N4 SING N N 4 LJF N2 C1 DOUB Y N 5 LJF C1 N1 SING Y N 6 LJF C2 N1 DOUB Y N 7 LJF C4 N2 SING Y N 8 LJF C4 C3 DOUB Y N 9 LJF C4 H4 SING N N 10 LJF F1 C3 SING N N 11 LJF C3 C2 SING Y N 12 LJF C2 C5 SING Y N 13 LJF C9 C5 DOUB Y N 14 LJF C5 C6 SING Y N 15 LJF C6 C7 DOUB Y N 16 LJF C6 H6 SING N N 17 LJF C8 C7 SING Y N 18 LJF C7 H7 SING N N 19 LJF N3 C8 DOUB Y N 20 LJF C8 H8 SING N N 21 LJF C9 N3 SING Y N 22 LJF O1 C9 SING N N 23 LJF C11 O1 SING N N 24 LJF C12 C11 DOUB Y N 25 LJF C16 C11 SING Y N 26 LJF C15 C16 DOUB Y N 27 LJF C16 H16 SING N N 28 LJF C14 C15 SING Y N 29 LJF C15 H15 SING N N 30 LJF C13 C12 SING Y N 31 LJF C12 H12 SING N N 32 LJF C14 C13 DOUB Y N 33 LJF C13 H13 SING N N 34 LJF N5 C14 SING N N 35 LJF C17 N5 SING N N 36 LJF N5 HN5 SING N N 37 LJF C18 C17 SING N N 38 LJF C17 O2 DOUB N N 39 LJF C23 C18 DOUB Y N 40 LJF C19 C18 SING Y N 41 LJF C22 C23 SING Y N 42 LJF C23 H23 SING N N 43 LJF C21 C22 DOUB Y N 44 LJF C22 H22 SING N N 45 LJF C21 C20 SING Y N 46 LJF C21 H21 SING N N 47 LJF C20 C19 DOUB Y N 48 LJF C20 H20 SING N N 49 LJF C19 N6 SING N N 50 LJF N6 C24 SING N N 51 LJF N6 HN6 SING N N 52 LJF C29 C24 DOUB Y N 53 LJF C24 C25 SING Y N 54 LJF C25 C26 DOUB Y N 55 LJF C25 H25 SING N N 56 LJF C27 C26 SING Y N 57 LJF C26 H26 SING N N 58 LJF C28 C27 DOUB Y N 59 LJF C27 H27 SING N N 60 LJF C29 C28 SING Y N 61 LJF C28 H28 SING N N 62 LJF C29 H29 SING N N 63 # 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 LJF SMILES ACDLabs 12.01 "O=C(c2ccccc2Nc1ccccc1)Nc5ccc(Oc4ncccc4c3nc(/N=C)ncc3F)cc5" LJF SMILES_CANONICAL CACTVS 3.370 "Fc1cnc(N=C)nc1c2cccnc2Oc3ccc(NC(=O)c4ccccc4Nc5ccccc5)cc3" LJF SMILES CACTVS 3.370 "Fc1cnc(N=C)nc1c2cccnc2Oc3ccc(NC(=O)c4ccccc4Nc5ccccc5)cc3" LJF SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "C=Nc1ncc(c(n1)c2cccnc2Oc3ccc(cc3)NC(=O)c4ccccc4Nc5ccccc5)F" LJF SMILES "OpenEye OEToolkits" 1.7.0 "C=Nc1ncc(c(n1)c2cccnc2Oc3ccc(cc3)NC(=O)c4ccccc4Nc5ccccc5)F" LJF InChI InChI 1.03 "InChI=1S/C29H21FN6O2/c1-31-29-33-18-24(30)26(36-29)23-11-7-17-32-28(23)38-21-15-13-20(14-16-21)35-27(37)22-10-5-6-12-25(22)34-19-8-3-2-4-9-19/h2-18,34H,1H2,(H,35,37)" LJF InChIKey InChI 1.03 VGOJUQQDRYARLG-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 LJF "SYSTEMATIC NAME" ACDLabs 12.01 "N-[4-({3-[5-fluoro-2-(methylideneamino)pyrimidin-4-yl]pyridin-2-yl}oxy)phenyl]-2-(phenylamino)benzamide" LJF "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "N-[4-[3-[5-fluoro-2-(methylideneamino)pyrimidin-4-yl]pyridin-2-yl]oxyphenyl]-2-phenylazanyl-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 LJF "Create component" 2010-08-02 RCSB LJF "Modify aromatic_flag" 2011-06-04 RCSB LJF "Modify descriptor" 2011-06-04 RCSB #