data_FAL # _chem_comp.id FAL _chem_comp.name "(2R)-1-[4-({4-[(2,5-DICHLOROPHENYL)AMINO]PYRIMIDIN-2-YL}AMINO)PHENOXY]-3-(DIMETHYLAMINO)PROPAN-2-OL" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H23 Cl2 N5 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2002-06-10 _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 448.346 _chem_comp.one_letter_code ? _chem_comp.three_letter_code FAL _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1H01 _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 FAL C22 C22 C 0 1 N N N 3.869 22.360 7.918 -0.073 -0.060 5.667 C22 FAL 1 FAL N1 N1 N 0 1 Y N N 1.545 30.683 6.643 2.180 0.302 -0.859 N1 FAL 2 FAL C2 C2 C 0 1 Y N N 0.446 31.334 7.119 3.213 0.395 -1.684 C2 FAL 3 FAL C6 C6 C 0 1 Y N N 1.712 29.410 7.010 0.953 0.114 -1.323 C6 FAL 4 FAL C4 C4 C 0 1 Y N N -0.205 29.331 8.299 1.698 0.096 -3.505 C4 FAL 5 FAL C3 C3 C 0 1 Y N N -0.501 30.690 7.987 3.002 0.294 -3.045 C3 FAL 6 FAL N5 N5 N 0 1 Y N N 0.888 28.742 7.809 0.709 0.006 -2.621 N5 FAL 7 FAL C11 C11 C 0 1 Y N N -0.826 24.491 10.495 -2.492 -0.204 -6.227 C11 FAL 8 FAL C10 C10 C 0 1 Y N N -1.177 25.516 11.407 -1.459 -0.641 -7.036 C10 FAL 9 FAL C9 C9 C 0 1 Y N N -1.259 26.864 10.966 -0.153 -0.573 -6.589 C9 FAL 10 FAL C8 C8 C 0 1 Y N N -0.996 27.189 9.607 0.120 -0.076 -5.320 C8 FAL 11 FAL C12 C12 C 0 1 Y N N -0.561 24.817 9.148 -2.222 0.296 -4.965 C12 FAL 12 FAL C17 C17 C 0 1 Y N N 3.446 25.362 8.124 1.254 1.396 2.701 C17 FAL 13 FAL C16 C16 C 0 1 Y N N 2.997 26.668 7.869 1.036 1.190 1.353 C16 FAL 14 FAL C13 C13 C 0 1 Y N N -0.646 26.145 8.712 -0.919 0.361 -4.510 C13 FAL 15 FAL C15 C15 C 0 1 Y N N 3.414 27.373 6.698 0.121 0.231 0.937 C15 FAL 16 FAL C18 C18 C 0 1 Y N N 4.340 24.722 7.215 0.560 0.646 3.639 C18 FAL 17 FAL C19 C19 C 0 1 Y N N 4.768 25.413 6.050 -0.349 -0.314 3.224 C19 FAL 18 FAL C20 C20 C 0 1 Y N N 4.313 26.735 5.792 -0.572 -0.518 1.877 C20 FAL 19 FAL O21 O21 O 0 1 N N N 4.775 23.418 7.473 0.776 0.850 4.966 O21 FAL 20 FAL N7 N7 N 0 1 N N N -1.078 28.569 9.156 1.440 -0.011 -4.862 N7 FAL 21 FAL N14 N14 N 0 1 N N N 2.882 28.726 6.518 -0.099 0.021 -0.429 N14 FAL 22 FAL CL29 CL29 CL 0 0 N N N -1.682 28.100 12.132 1.142 -1.122 -7.605 CL29 FAL 23 FAL CL30 CL30 CL 0 0 N N N -0.110 23.585 7.998 -3.522 0.844 -3.954 CL30 FAL 24 FAL C23 C23 C 0 1 N N R 4.614 21.122 8.466 0.121 0.117 7.174 C23 FAL 25 FAL C24 C24 C 0 1 N N N 3.809 19.792 8.376 -0.788 -0.856 7.925 C24 FAL 26 FAL N25 N25 N 0 1 N N N 4.381 18.701 7.517 -0.633 -0.656 9.372 N25 FAL 27 FAL C26 C26 C 0 1 N N N 4.147 18.880 6.054 -1.369 0.570 9.709 C26 FAL 28 FAL C27 C27 C 0 1 N N N 3.882 17.367 7.958 -1.337 -1.764 10.030 C27 FAL 29 FAL O28 O28 O 0 1 N N N 5.874 20.971 7.815 1.484 -0.146 7.513 O28 FAL 30 FAL H221 1H22 H 0 0 N N N 3.162 22.073 7.105 0.178 -1.082 5.387 H221 FAL 31 FAL H222 2H22 H 0 0 N N N 3.138 22.749 8.665 -1.113 0.141 5.409 H222 FAL 32 FAL H2 H2 H 0 1 N N N 0.279 32.385 6.830 4.209 0.548 -1.295 H2 FAL 33 FAL H3 H3 H 0 1 N N N -1.391 31.209 8.382 3.827 0.366 -3.739 H3 FAL 34 FAL H11 H11 H 0 1 N N N -0.760 23.444 10.836 -3.511 -0.255 -6.580 H11 FAL 35 FAL H10 H10 H 0 1 N N N -1.387 25.267 12.461 -1.673 -1.032 -8.019 H10 FAL 36 FAL H17 H17 H 0 1 N N N 3.107 24.830 9.029 1.965 2.142 3.025 H17 FAL 37 FAL H16 H16 H 0 1 N N N 2.313 27.157 8.583 1.576 1.774 0.623 H16 FAL 38 FAL H13 H13 H 0 1 N N N -0.438 26.383 7.655 -0.709 0.752 -3.525 H13 FAL 39 FAL H19 H19 H 0 1 N N N 5.457 24.922 5.342 -0.889 -0.898 3.955 H19 FAL 40 FAL H20 H20 H 0 1 N N N 4.656 27.269 4.890 -1.284 -1.264 1.554 H20 FAL 41 FAL H7 H7 H 0 1 N N N -1.888 29.083 9.504 2.174 -0.042 -5.495 H7 FAL 42 FAL H14 H14 H 0 1 N N N 3.464 29.309 5.916 -0.991 -0.188 -0.749 H14 FAL 43 FAL H23 H23 H 0 1 N N N 4.820 21.311 9.545 -0.131 1.140 7.455 H23 FAL 44 FAL H241 1H24 H 0 0 N N N 2.765 20.011 8.050 -0.515 -1.880 7.669 H241 FAL 45 FAL H242 2H24 H 0 0 N N N 3.627 19.398 9.403 -1.826 -0.676 7.642 H242 FAL 46 FAL H261 1H26 H 0 0 N N N 4.572 18.070 5.416 -1.283 0.762 10.779 H261 FAL 47 FAL H262 2H26 H 0 0 N N N 4.523 19.875 5.719 -0.950 1.409 9.154 H262 FAL 48 FAL H263 3H26 H 0 0 N N N 3.059 19.007 5.847 -2.419 0.448 9.445 H263 FAL 49 FAL H271 1H27 H 0 0 N N N 4.307 16.557 7.320 -0.877 -2.709 9.741 H271 FAL 50 FAL H272 2H27 H 0 0 N N N 2.768 17.331 7.985 -1.273 -1.645 11.111 H272 FAL 51 FAL H273 3H27 H 0 0 N N N 4.081 17.188 9.040 -2.384 -1.762 9.725 H273 FAL 52 FAL H28 H28 H 0 1 N N N 6.332 20.210 8.152 1.666 -1.058 7.249 H28 FAL 53 # 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 FAL C22 O21 SING N N 1 FAL C22 C23 SING N N 2 FAL C22 H221 SING N N 3 FAL C22 H222 SING N N 4 FAL N1 C2 DOUB Y N 5 FAL N1 C6 SING Y N 6 FAL C2 C3 SING Y N 7 FAL C2 H2 SING N N 8 FAL C6 N5 DOUB Y N 9 FAL C6 N14 SING N N 10 FAL C4 C3 DOUB Y N 11 FAL C4 N5 SING Y N 12 FAL C4 N7 SING N N 13 FAL C3 H3 SING N N 14 FAL C11 C10 DOUB Y N 15 FAL C11 C12 SING Y N 16 FAL C11 H11 SING N N 17 FAL C10 C9 SING Y N 18 FAL C10 H10 SING N N 19 FAL C9 C8 DOUB Y N 20 FAL C9 CL29 SING N N 21 FAL C8 C13 SING Y N 22 FAL C8 N7 SING N N 23 FAL C12 C13 DOUB Y N 24 FAL C12 CL30 SING N N 25 FAL C17 C16 DOUB Y N 26 FAL C17 C18 SING Y N 27 FAL C17 H17 SING N N 28 FAL C16 C15 SING Y N 29 FAL C16 H16 SING N N 30 FAL C13 H13 SING N N 31 FAL C15 C20 DOUB Y N 32 FAL C15 N14 SING N N 33 FAL C18 C19 DOUB Y N 34 FAL C18 O21 SING N N 35 FAL C19 C20 SING Y N 36 FAL C19 H19 SING N N 37 FAL C20 H20 SING N N 38 FAL N7 H7 SING N N 39 FAL N14 H14 SING N N 40 FAL C23 C24 SING N N 41 FAL C23 O28 SING N N 42 FAL C23 H23 SING N N 43 FAL C24 N25 SING N N 44 FAL C24 H241 SING N N 45 FAL C24 H242 SING N N 46 FAL N25 C26 SING N N 47 FAL N25 C27 SING N N 48 FAL C26 H261 SING N N 49 FAL C26 H262 SING N N 50 FAL C26 H263 SING N N 51 FAL C27 H271 SING N N 52 FAL C27 H272 SING N N 53 FAL C27 H273 SING N N 54 FAL O28 H28 SING N N 55 # 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 FAL SMILES ACDLabs 10.04 "Clc1cc(c(Cl)cc1)Nc2nc(ncc2)Nc3ccc(OCC(O)CN(C)C)cc3" FAL SMILES_CANONICAL CACTVS 3.341 "CN(C)C[C@@H](O)COc1ccc(Nc2nccc(Nc3cc(Cl)ccc3Cl)n2)cc1" FAL SMILES CACTVS 3.341 "CN(C)C[CH](O)COc1ccc(Nc2nccc(Nc3cc(Cl)ccc3Cl)n2)cc1" FAL SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CN(C)C[C@H](COc1ccc(cc1)Nc2nccc(n2)Nc3cc(ccc3Cl)Cl)O" FAL SMILES "OpenEye OEToolkits" 1.5.0 "CN(C)CC(COc1ccc(cc1)Nc2nccc(n2)Nc3cc(ccc3Cl)Cl)O" FAL InChI InChI 1.03 "InChI=1S/C21H23Cl2N5O2/c1-28(2)12-16(29)13-30-17-6-4-15(5-7-17)25-21-24-10-9-20(27-21)26-19-11-14(22)3-8-18(19)23/h3-11,16,29H,12-13H2,1-2H3,(H2,24,25,26,27)/t16-/m1/s1" FAL InChIKey InChI 1.03 GNLAGGCSJGJECE-MRXNPFEDSA-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 FAL "SYSTEMATIC NAME" ACDLabs 10.04 "(2R)-1-[4-({4-[(2,5-dichlorophenyl)amino]pyrimidin-2-yl}amino)phenoxy]-3-(dimethylamino)propan-2-ol" FAL "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R)-1-[4-[[4-[(2,5-dichlorophenyl)amino]pyrimidin-2-yl]amino]phenoxy]-3-dimethylamino-propan-2-ol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site FAL "Create component" 2002-06-10 EBI FAL "Modify descriptor" 2011-06-04 RCSB #