data_FF1 # _chem_comp.id FF1 _chem_comp.name "(4~{S})-4-[3-[2-(2,6-dimethylphenyl)ethylcarbamoyl]-4-fluoranyl-phenyl]-~{N}-(1~{H}-indazol-5-yl)-6-methyl-2-oxidanylidene-3,4-dihydro-1~{H}-pyrimidine-5-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C30 H29 F N6 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-01-11 _chem_comp.pdbx_modified_date 2016-05-06 _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 540.588 _chem_comp.one_letter_code ? _chem_comp.three_letter_code FF1 _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 5HE3 _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 FF1 O2 O1 O 0 1 N N N -19.991 28.164 15.614 2.145 -1.019 2.172 O2 FF1 1 FF1 C22 C1 C 0 1 N N N -19.374 27.670 16.555 2.781 -0.720 1.177 C22 FF1 2 FF1 N3 N1 N 0 1 N N N -19.729 26.584 17.251 2.659 -1.455 0.054 N3 FF1 3 FF1 C23 C2 C 0 1 Y N N -20.974 26.028 17.219 1.691 -2.464 -0.022 C23 FF1 4 FF1 C29 C3 C 0 1 Y N N -22.003 26.450 16.362 1.939 -3.600 -0.765 C29 FF1 5 FF1 C28 C4 C 0 1 Y N N -23.245 25.815 16.375 0.965 -4.603 -0.835 C28 FF1 6 FF1 C27 C5 C 0 1 Y N N -24.398 26.087 15.581 0.891 -5.897 -1.506 C27 FF1 7 FF1 N5 N2 N 0 1 Y N N -25.355 25.222 15.950 -0.266 -6.425 -1.226 N5 FF1 8 FF1 N4 N3 N 0 1 Y N N -24.752 24.436 16.967 -0.998 -5.568 -0.398 N4 FF1 9 FF1 C26 C6 C 0 1 Y N N -23.484 24.779 17.236 -0.253 -4.442 -0.148 C26 FF1 10 FF1 C25 C7 C 0 1 Y N N -22.487 24.359 18.109 -0.478 -3.286 0.595 C25 FF1 11 FF1 C24 C8 C 0 1 Y N N -21.239 24.986 18.118 0.481 -2.317 0.660 C24 FF1 12 FF1 C21 C9 C 0 1 N N N -18.222 28.486 17.033 3.645 0.403 1.199 C21 FF1 13 FF1 C19 C10 C 0 1 N N N -18.143 28.943 18.452 4.977 0.255 1.352 C19 FF1 14 FF1 C20 C11 C 0 1 N N N -19.176 28.624 19.493 5.557 -1.128 1.501 C20 FF1 15 FF1 N2 N4 N 0 1 N N N -17.152 29.758 18.808 5.809 1.339 1.372 N2 FF1 16 FF1 C18 C12 C 0 1 N N N -16.488 30.458 17.870 5.385 2.603 1.247 C18 FF1 17 FF1 O1 O2 O 0 1 N N N -15.897 31.502 18.231 6.201 3.503 1.278 O1 FF1 18 FF1 N1 N5 N 0 1 N N N -16.505 30.120 16.559 4.082 2.909 1.088 N1 FF1 19 FF1 C17 C13 C 0 1 N N S -17.167 28.888 16.083 3.104 1.810 1.045 C17 FF1 20 FF1 C13 C14 C 0 1 Y N N -16.176 27.772 15.907 2.366 1.894 -0.266 C13 FF1 21 FF1 C12 C15 C 0 1 Y N N -14.990 27.679 16.660 0.993 1.773 -0.292 C12 FF1 22 FF1 C14 C16 C 0 1 Y N N -16.411 26.794 14.942 3.070 2.099 -1.441 C14 FF1 23 FF1 C15 C17 C 0 1 Y N N -15.492 25.758 14.735 2.403 2.178 -2.649 C15 FF1 24 FF1 C16 C18 C 0 1 Y N N -14.322 25.676 15.489 1.026 2.053 -2.691 C16 FF1 25 FF1 F F1 F 0 1 N N N -13.423 24.694 15.294 0.375 2.131 -3.872 F FF1 26 FF1 C11 C19 C 0 1 Y N N -14.073 26.631 16.460 0.310 1.852 -1.507 C11 FF1 27 FF1 C10 C20 C 0 1 N N N -12.782 26.550 17.240 -1.160 1.717 -1.543 C10 FF1 28 FF1 O O3 O 0 1 N N N -12.431 25.460 17.674 -1.742 1.687 -2.609 O FF1 29 FF1 N N6 N 0 1 N N N -12.057 27.691 17.332 -1.856 1.629 -0.392 N FF1 30 FF1 C9 C21 C 0 1 N N N -10.693 27.828 17.860 -3.301 1.387 -0.427 C9 FF1 31 FF1 C8 C22 C 0 1 N N N -10.130 29.265 17.745 -3.863 1.453 0.994 C8 FF1 32 FF1 C7 C23 C 0 1 Y N N -8.706 29.393 17.164 -5.325 1.085 0.974 C7 FF1 33 FF1 C1 C24 C 0 1 Y N N -8.450 30.105 15.963 -6.276 2.046 0.690 C1 FF1 34 FF1 C C25 C 0 1 N N N -9.543 30.776 15.151 -5.852 3.463 0.400 C FF1 35 FF1 C5 C26 C 0 1 Y N N -7.611 28.819 17.846 -5.713 -0.216 1.234 C5 FF1 36 FF1 C6 C27 C 0 1 N N N -7.799 28.049 19.142 -4.675 -1.266 1.538 C6 FF1 37 FF1 C4 C28 C 0 1 Y N N -6.309 28.938 17.328 -7.053 -0.554 1.216 C4 FF1 38 FF1 C3 C29 C 0 1 Y N N -6.071 29.632 16.144 -8.005 0.409 0.936 C3 FF1 39 FF1 C2 C30 C 0 1 Y N N -7.140 30.213 15.467 -7.616 1.709 0.670 C2 FF1 40 FF1 H1 H1 H 0 1 N N N -19.038 26.153 17.831 3.243 -1.286 -0.702 H1 FF1 41 FF1 H2 H2 H 0 1 N N N -21.831 27.275 15.686 2.876 -3.714 -1.288 H2 FF1 42 FF1 H3 H3 H 0 1 N N N -24.485 26.850 14.821 1.659 -6.338 -2.124 H3 FF1 43 FF1 H5 H5 H 0 1 N N N -22.679 23.540 18.787 -1.411 -3.157 1.123 H5 FF1 44 FF1 H6 H6 H 0 1 N N N -20.479 24.668 18.817 0.301 -1.426 1.242 H6 FF1 45 FF1 H7 H7 H 0 1 N N N -18.883 29.077 20.452 5.723 -1.561 0.515 H7 FF1 46 FF1 H8 H8 H 0 1 N N N -20.150 29.028 19.179 6.505 -1.068 2.036 H8 FF1 47 FF1 H9 H9 H 0 1 N N N -19.253 27.533 19.611 4.863 -1.755 2.060 H9 FF1 48 FF1 H10 H10 H 0 1 N N N -16.901 29.850 19.772 6.760 1.184 1.485 H10 FF1 49 FF1 H11 H11 H 0 1 N N N -16.058 30.720 15.896 3.797 3.832 0.999 H11 FF1 50 FF1 H12 H12 H 0 1 N N N -17.632 29.094 15.108 2.380 1.972 1.844 H12 FF1 51 FF1 H13 H13 H 0 1 N N N -14.779 28.429 17.408 0.447 1.618 0.627 H13 FF1 52 FF1 H14 H14 H 0 1 N N N -17.312 26.836 14.348 4.145 2.198 -1.413 H14 FF1 53 FF1 H15 H15 H 0 1 N N N -15.692 25.012 13.980 2.958 2.339 -3.562 H15 FF1 54 FF1 H16 H16 H 0 1 N N N -12.497 28.528 17.006 -1.401 1.725 0.459 H16 FF1 55 FF1 H17 H17 H 0 1 N N N -10.700 27.540 18.922 -3.782 2.147 -1.043 H17 FF1 56 FF1 H18 H18 H 0 1 N N N -10.033 27.149 17.300 -3.494 0.401 -0.849 H18 FF1 57 FF1 H19 H19 H 0 1 N N N -10.122 29.704 18.753 -3.322 0.755 1.632 H19 FF1 58 FF1 H20 H20 H 0 1 N N N -10.809 29.841 17.099 -3.749 2.465 1.384 H20 FF1 59 FF1 H21 H21 H 0 1 N N N -9.940 30.065 14.411 -5.679 3.579 -0.670 H21 FF1 60 FF1 H22 H22 H 0 1 N N N -10.353 31.097 15.822 -6.637 4.150 0.718 H22 FF1 61 FF1 H23 H23 H 0 1 N N N -9.128 31.652 14.632 -4.933 3.686 0.943 H23 FF1 62 FF1 H24 H24 H 0 1 N N N -7.974 26.987 18.916 -4.543 -1.344 2.617 H24 FF1 63 FF1 H25 H25 H 0 1 N N N -6.895 28.148 19.761 -5.004 -2.227 1.142 H25 FF1 64 FF1 H26 H26 H 0 1 N N N -8.664 28.455 19.687 -3.729 -0.986 1.075 H26 FF1 65 FF1 H27 H27 H 0 1 N N N -5.482 28.485 17.855 -7.357 -1.570 1.419 H27 FF1 66 FF1 H28 H28 H 0 1 N N N -5.067 29.719 15.755 -9.052 0.145 0.922 H28 FF1 67 FF1 H29 H29 H 0 1 N N N -6.960 30.753 14.549 -8.359 2.460 0.448 H29 FF1 68 FF1 H4 H4 H 0 1 N N N -25.229 23.695 17.439 -1.889 -5.741 -0.055 H4 FF1 69 # 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 FF1 C15 C14 DOUB Y N 1 FF1 C15 C16 SING Y N 2 FF1 C14 C13 SING Y N 3 FF1 C C1 SING N N 4 FF1 F C16 SING N N 5 FF1 C2 C1 DOUB Y N 6 FF1 C2 C3 SING Y N 7 FF1 C16 C11 DOUB Y N 8 FF1 C27 N5 DOUB Y N 9 FF1 C27 C28 SING Y N 10 FF1 O2 C22 DOUB N N 11 FF1 C13 C17 SING N N 12 FF1 C13 C12 DOUB Y N 13 FF1 N5 N4 SING Y N 14 FF1 C1 C7 SING Y N 15 FF1 C17 N1 SING N N 16 FF1 C17 C21 SING N N 17 FF1 C3 C4 DOUB Y N 18 FF1 C29 C28 SING Y N 19 FF1 C29 C23 DOUB Y N 20 FF1 C28 C26 DOUB Y N 21 FF1 C11 C12 SING Y N 22 FF1 C11 C10 SING N N 23 FF1 C22 C21 SING N N 24 FF1 C22 N3 SING N N 25 FF1 N1 C18 SING N N 26 FF1 N4 C26 SING Y N 27 FF1 C21 C19 DOUB N N 28 FF1 C7 C8 SING N N 29 FF1 C7 C5 DOUB Y N 30 FF1 C23 N3 SING N N 31 FF1 C23 C24 SING Y N 32 FF1 C26 C25 SING Y N 33 FF1 C10 N SING N N 34 FF1 C10 O DOUB N N 35 FF1 C4 C5 SING Y N 36 FF1 N C9 SING N N 37 FF1 C8 C9 SING N N 38 FF1 C5 C6 SING N N 39 FF1 C18 O1 DOUB N N 40 FF1 C18 N2 SING N N 41 FF1 C25 C24 DOUB Y N 42 FF1 C19 N2 SING N N 43 FF1 C19 C20 SING N N 44 FF1 N3 H1 SING N N 45 FF1 C29 H2 SING N N 46 FF1 C27 H3 SING N N 47 FF1 C25 H5 SING N N 48 FF1 C24 H6 SING N N 49 FF1 C20 H7 SING N N 50 FF1 C20 H8 SING N N 51 FF1 C20 H9 SING N N 52 FF1 N2 H10 SING N N 53 FF1 N1 H11 SING N N 54 FF1 C17 H12 SING N N 55 FF1 C12 H13 SING N N 56 FF1 C14 H14 SING N N 57 FF1 C15 H15 SING N N 58 FF1 N H16 SING N N 59 FF1 C9 H17 SING N N 60 FF1 C9 H18 SING N N 61 FF1 C8 H19 SING N N 62 FF1 C8 H20 SING N N 63 FF1 C H21 SING N N 64 FF1 C H22 SING N N 65 FF1 C H23 SING N N 66 FF1 C6 H24 SING N N 67 FF1 C6 H25 SING N N 68 FF1 C6 H26 SING N N 69 FF1 C4 H27 SING N N 70 FF1 C3 H28 SING N N 71 FF1 C2 H29 SING N N 72 FF1 N4 H4 SING N N 73 # 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 FF1 InChI InChI 1.03 "InChI=1S/C30H29FN6O3/c1-16-5-4-6-17(2)22(16)11-12-32-28(38)23-14-19(7-9-24(23)31)27-26(18(3)34-30(40)36-27)29(39)35-21-8-10-25-20(13-21)15-33-37-25/h4-10,13-15,27H,11-12H2,1-3H3,(H,32,38)(H,33,37)(H,35,39)(H2,34,36,40)/t27-/m0/s1" FF1 InChIKey InChI 1.03 QTCMCOOGSCOKGD-MHZLTWQESA-N FF1 SMILES_CANONICAL CACTVS 3.385 "CC1=C([C@@H](NC(=O)N1)c2ccc(F)c(c2)C(=O)NCCc3c(C)cccc3C)C(=O)Nc4ccc5[nH]ncc5c4" FF1 SMILES CACTVS 3.385 "CC1=C([CH](NC(=O)N1)c2ccc(F)c(c2)C(=O)NCCc3c(C)cccc3C)C(=O)Nc4ccc5[nH]ncc5c4" FF1 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "Cc1cccc(c1CCNC(=O)c2cc(ccc2F)[C@H]3C(=C(NC(=O)N3)C)C(=O)Nc4ccc5c(c4)cn[nH]5)C" FF1 SMILES "OpenEye OEToolkits" 2.0.4 "Cc1cccc(c1CCNC(=O)c2cc(ccc2F)C3C(=C(NC(=O)N3)C)C(=O)Nc4ccc5c(c4)cn[nH]5)C" # 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 FF1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "(4~{S})-4-[3-[2-(2,6-dimethylphenyl)ethylcarbamoyl]-4-fluoranyl-phenyl]-~{N}-(1~{H}-indazol-5-yl)-6-methyl-2-oxidanylidene-3,4-dihydro-1~{H}-pyrimidine-5-carboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site FF1 "Create component" 2016-01-11 RCSB FF1 "Initial release" 2016-05-11 RCSB #