data_FCP # _chem_comp.id FCP _chem_comp.name "(2R)-1-[4-({6-[(2,6-DIFLUOROPHENYL)AMINO]PYRIMIDIN-4-YL}AMINO)PHENOXY]-3-(DIMETHYLAMINO)PROPAN-2-OL" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H23 F2 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 415.436 _chem_comp.one_letter_code ? _chem_comp.three_letter_code FCP _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 1H00 _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 FCP C22 C22 C 0 1 Y N N 3.795 28.597 6.010 0.935 -0.220 1.473 C22 FCP 1 FCP C1 C1 C 0 1 Y N N 0.326 33.100 7.856 -2.837 -0.473 -2.282 C1 FCP 2 FCP C5 C5 C 0 1 Y N N 1.614 31.197 7.689 -0.621 -0.075 -1.787 C5 FCP 3 FCP C4 C4 C 0 1 Y N N 0.713 30.517 8.579 -0.327 -0.070 -3.148 C4 FCP 4 FCP C3 C3 C 0 1 Y N N -0.401 31.277 9.066 -1.368 -0.279 -4.048 C3 FCP 5 FCP C17 C17 C 0 1 Y N N 3.412 29.238 7.219 0.055 0.246 0.506 C17 FCP 6 FCP C18 C18 C 0 1 Y N N 3.648 28.575 8.468 -1.145 0.831 0.885 C18 FCP 7 FCP C19 C19 C 0 1 Y N N 4.248 27.299 8.501 -1.464 0.947 2.224 C19 FCP 8 FCP C20 C20 C 0 1 Y N N 4.628 26.656 7.293 -0.584 0.480 3.189 C20 FCP 9 FCP N2 N2 N 0 1 Y N N -0.569 32.563 8.689 -2.599 -0.475 -3.578 N2 FCP 10 FCP N6 N6 N 0 1 Y N N 1.396 32.484 7.345 -1.878 -0.283 -1.398 N6 FCP 11 FCP N7 N7 N 0 1 N N N -1.398 30.732 9.980 -1.127 -0.285 -5.413 N7 FCP 12 FCP N16 N16 N 0 1 N N N 2.794 30.557 7.126 0.380 0.128 -0.850 N16 FCP 13 FCP C21 C21 C 0 1 Y N N 4.399 27.314 6.042 0.617 -0.098 2.812 C21 FCP 14 FCP O23 O23 O 0 1 N N N 5.207 25.398 7.440 -0.899 0.594 4.507 O23 FCP 15 FCP C24 C24 C 0 1 N N N 4.464 24.159 7.617 0.188 0.031 5.242 C24 FCP 16 FCP C11 C11 C 0 1 Y N N -3.041 27.009 11.520 2.738 0.330 -6.851 C11 FCP 17 FCP C10 C10 C 0 1 Y N N -3.716 28.243 11.675 2.074 -0.847 -7.141 C10 FCP 18 FCP C9 C9 C 0 1 Y N N -3.152 29.440 11.159 0.792 -1.055 -6.666 C9 FCP 19 FCP C8 C8 C 0 1 Y N N -1.893 29.420 10.473 0.171 -0.078 -5.896 C8 FCP 20 FCP C12 C12 C 0 1 Y N N -1.799 26.959 10.848 2.124 1.304 -6.086 C12 FCP 21 FCP C13 C13 C 0 1 Y N N -1.216 28.142 10.324 0.839 1.106 -5.612 C13 FCP 22 FCP F14 F14 F 0 1 N N N -3.841 30.610 11.334 0.144 -2.206 -6.949 F14 FCP 23 FCP F15 F15 F 0 1 N N N -0.018 28.009 9.692 0.240 2.058 -4.864 F15 FCP 24 FCP C25 C25 C 0 1 N N R 5.335 22.902 7.825 -0.103 0.128 6.741 C25 FCP 25 FCP C26 C26 C 0 1 N N N 6.525 22.691 6.860 1.062 -0.474 7.528 C26 FCP 26 FCP N27 N27 N 0 1 N N N 6.435 21.515 5.936 0.771 -0.402 8.966 N27 FCP 27 FCP C28 C28 C 0 1 N N N 6.833 20.233 6.579 -0.195 -1.468 9.256 C28 FCP 28 FCP C29 C29 C 0 1 N N N 7.222 21.726 4.686 2.013 -0.756 9.666 C29 FCP 29 FCP O30 O30 O 0 1 N N N 5.756 22.824 9.185 -0.264 1.500 7.107 O30 FCP 30 FCP H22 H22 H 0 1 N N N 3.622 29.099 5.043 1.869 -0.675 1.179 H22 FCP 31 FCP HL HL H 0 1 N N N 0.167 34.151 7.562 -3.846 -0.634 -1.934 HL FCP 32 FCP HB HB H 0 1 N N N 0.870 29.465 8.872 0.681 0.091 -3.496 HB FCP 33 FCP HE HE H 0 1 N N N 3.358 29.067 9.411 -1.830 1.194 0.133 HE FCP 34 FCP HF HF H 0 1 N N N 4.423 26.799 9.468 -2.398 1.401 2.519 HF FCP 35 FCP HD HD H 0 1 N N N -1.920 31.490 10.420 -1.858 -0.431 -6.034 HD FCP 36 FCP HC HC H 0 1 N N N 3.318 31.185 6.516 1.305 0.190 -1.135 HC FCP 37 FCP HA HA H 0 1 N N N 4.693 26.822 5.100 1.302 -0.462 3.564 HA FCP 38 FCP HA1 1HA H 0 1 N N N 3.763 24.005 6.764 1.103 0.578 5.014 HA1 FCP 39 FCP HB2 2HB H 0 1 N N N 3.733 24.264 8.453 0.312 -1.015 4.964 HB2 FCP 40 FCP HH HH H 0 1 N N N -3.485 26.084 11.925 3.739 0.489 -7.223 HH FCP 41 FCP HI HI H 0 1 N N N -4.686 28.275 12.200 2.557 -1.606 -7.739 HI FCP 42 FCP HJ HJ H 0 1 N N N -1.279 25.993 10.730 2.646 2.222 -5.861 HJ FCP 43 FCP HG HG H 0 1 N N N 4.656 22.032 7.666 -1.017 -0.418 6.970 HG FCP 44 FCP HB1 1HB H 0 1 N N N 7.475 22.640 7.441 1.973 0.083 7.313 HB1 FCP 45 FCP HC2 2HC H 0 1 N N N 6.698 23.620 6.269 1.196 -1.516 7.237 HC2 FCP 46 FCP HC1 1HC H 0 1 N N N 6.766 19.358 5.891 -0.444 -1.455 10.317 HC1 FCP 47 FCP HD2 2HD H 0 1 N N N 6.242 20.054 7.507 -1.100 -1.308 8.669 HD2 FCP 48 FCP HE3 3HE H 0 1 N N N 7.853 20.312 7.023 0.239 -2.434 8.996 HE3 FCP 49 FCP HD1 1HD H 0 1 N N N 7.155 20.851 3.998 2.790 -0.035 9.415 HD1 FCP 50 FCP HE2 2HE H 0 1 N N N 8.283 21.982 4.914 1.840 -0.744 10.742 HE2 FCP 51 FCP HF3 3HF H 0 1 N N N 6.921 22.669 4.172 2.330 -1.753 9.361 HF3 FCP 52 FCP HK HK H 0 1 N N N 6.292 22.050 9.313 0.564 1.947 6.889 HK FCP 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 FCP C22 C17 DOUB Y N 1 FCP C22 C21 SING Y N 2 FCP C22 H22 SING N N 3 FCP C1 N2 DOUB Y N 4 FCP C1 N6 SING Y N 5 FCP C1 HL SING N N 6 FCP C5 C4 SING Y N 7 FCP C5 N6 DOUB Y N 8 FCP C5 N16 SING N N 9 FCP C4 C3 DOUB Y N 10 FCP C4 HB SING N N 11 FCP C3 N2 SING Y N 12 FCP C3 N7 SING N N 13 FCP C17 C18 SING Y N 14 FCP C17 N16 SING N N 15 FCP C18 C19 DOUB Y N 16 FCP C18 HE SING N N 17 FCP C19 C20 SING Y N 18 FCP C19 HF SING N N 19 FCP C20 C21 DOUB Y N 20 FCP C20 O23 SING N N 21 FCP N7 C8 SING N N 22 FCP N7 HD SING N N 23 FCP N16 HC SING N N 24 FCP C21 HA SING N N 25 FCP O23 C24 SING N N 26 FCP C24 C25 SING N N 27 FCP C24 HA1 SING N N 28 FCP C24 HB2 SING N N 29 FCP C11 C10 DOUB Y N 30 FCP C11 C12 SING Y N 31 FCP C11 HH SING N N 32 FCP C10 C9 SING Y N 33 FCP C10 HI SING N N 34 FCP C9 C8 DOUB Y N 35 FCP C9 F14 SING N N 36 FCP C8 C13 SING Y N 37 FCP C12 C13 DOUB Y N 38 FCP C12 HJ SING N N 39 FCP C13 F15 SING N N 40 FCP C25 C26 SING N N 41 FCP C25 O30 SING N N 42 FCP C25 HG SING N N 43 FCP C26 N27 SING N N 44 FCP C26 HB1 SING N N 45 FCP C26 HC2 SING N N 46 FCP N27 C28 SING N N 47 FCP N27 C29 SING N N 48 FCP C28 HC1 SING N N 49 FCP C28 HD2 SING N N 50 FCP C28 HE3 SING N N 51 FCP C29 HD1 SING N N 52 FCP C29 HE2 SING N N 53 FCP C29 HF3 SING N N 54 FCP O30 HK 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 FCP SMILES ACDLabs 10.04 "Fc1cccc(F)c1Nc3ncnc(Nc2ccc(OCC(O)CN(C)C)cc2)c3" FCP SMILES_CANONICAL CACTVS 3.341 "CN(C)C[C@@H](O)COc1ccc(Nc2cc(Nc3c(F)cccc3F)ncn2)cc1" FCP SMILES CACTVS 3.341 "CN(C)C[CH](O)COc1ccc(Nc2cc(Nc3c(F)cccc3F)ncn2)cc1" FCP SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CN(C)C[C@H](COc1ccc(cc1)Nc2cc(ncn2)Nc3c(cccc3F)F)O" FCP SMILES "OpenEye OEToolkits" 1.5.0 "CN(C)CC(COc1ccc(cc1)Nc2cc(ncn2)Nc3c(cccc3F)F)O" FCP InChI InChI 1.03 "InChI=1S/C21H23F2N5O2/c1-28(2)11-15(29)12-30-16-8-6-14(7-9-16)26-19-10-20(25-13-24-19)27-21-17(22)4-3-5-18(21)23/h3-10,13,15,29H,11-12H2,1-2H3,(H2,24,25,26,27)/t15-/m1/s1" FCP InChIKey InChI 1.03 ZVSBKYYVBCKDBO-OAHLLOKOSA-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 FCP "SYSTEMATIC NAME" ACDLabs 10.04 "(2R)-1-[4-({6-[(2,6-difluorophenyl)amino]pyrimidin-4-yl}amino)phenoxy]-3-(dimethylamino)propan-2-ol" FCP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R)-1-[4-[[6-[(2,6-difluorophenyl)amino]pyrimidin-4-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 FCP "Create component" 2002-06-10 EBI FCP "Modify descriptor" 2011-06-04 RCSB #