data_8FT # _chem_comp.id 8FT _chem_comp.name "2-ethyl-~{N}-[(1~{S})-4-(2-fluoranylethanimidoylamino)-1-(4-methoxy-1-methyl-benzimidazol-2-yl)butyl]-3-oxidanylidene-1~{H}-isoindole-4-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C26 H31 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 2017-02-06 _chem_comp.pdbx_modified_date 2017-05-19 _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 494.561 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 8FT _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 5N0Z _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 8FT C7 C1 C 0 1 Y N N -25.451 19.521 -26.124 -1.350 -2.918 -3.151 C7 8FT 1 8FT C29 C2 C 0 1 Y N N -18.486 17.150 -22.149 -2.146 5.915 1.087 C29 8FT 2 8FT C8 C3 C 0 1 Y N N -25.002 18.665 -25.127 -0.806 -2.035 -2.236 C8 8FT 3 8FT C6 C4 C 0 1 Y N N -26.465 20.422 -25.868 -2.443 -3.695 -2.806 C6 8FT 4 8FT C30 C5 C 0 1 Y N N -19.488 16.809 -23.026 -1.574 4.919 1.849 C30 8FT 5 8FT C28 C6 C 0 1 Y N N -18.685 17.200 -20.782 -2.104 5.854 -0.298 C28 8FT 6 8FT C34 C7 C 0 1 Y N N -26.572 19.607 -23.623 -2.465 -2.712 -0.611 C34 8FT 7 8FT C9 C8 C 0 1 Y N N -25.558 18.687 -23.858 -1.354 -1.922 -0.962 C9 8FT 8 8FT C5 C9 C 0 1 Y N N -27.021 20.452 -24.606 -2.997 -3.595 -1.547 C5 8FT 9 8FT C24 C10 C 0 1 Y N N -20.924 16.564 -21.049 -0.902 3.773 -0.172 C24 8FT 10 8FT C31 C11 C 0 1 Y N N -20.693 16.527 -22.415 -0.950 3.844 1.229 C31 8FT 11 8FT C25 C12 C 0 1 Y N N -19.907 16.909 -20.192 -1.483 4.796 -0.934 C25 8FT 12 8FT C22 C13 C 0 1 Y N N -22.788 15.988 -21.887 0.112 2.013 0.599 C22 8FT 13 8FT C35 C14 C 0 1 N N N -27.358 19.881 -22.406 -3.254 -2.820 0.632 C35 8FT 14 8FT C10 C15 C 0 1 N N N -25.045 17.786 -22.798 -0.772 -0.978 0.018 C10 8FT 15 8FT C19 C16 C 0 1 N N N -23.879 9.793 -20.114 6.703 -1.350 0.038 C19 8FT 16 8FT C4 C17 C 0 1 N N N -28.106 21.338 -24.103 -4.160 -4.282 -0.874 C4 8FT 17 8FT C20 C18 C 0 1 N N N -24.241 9.018 -21.379 7.483 -2.629 0.205 C20 8FT 18 8FT C1 C19 C 0 1 N N N -29.482 22.869 -21.871 -4.672 -5.266 2.332 C1 8FT 19 8FT C33 C20 C 0 1 N N N -22.114 15.993 -24.363 -0.092 2.345 3.092 C33 8FT 20 8FT C27 C21 C 0 1 N N N -19.153 17.223 -17.964 -2.069 5.815 -3.001 C27 8FT 21 8FT C16 C22 C 0 1 N N N -24.212 13.403 -20.956 3.129 -0.338 0.473 C16 8FT 22 8FT C15 C23 C 0 1 N N N -24.335 14.140 -22.267 2.338 0.960 0.303 C15 8FT 23 8FT C2 C24 C 0 1 N N N -29.244 21.380 -21.853 -5.217 -4.101 1.504 C2 8FT 24 8FT C17 C25 C 0 1 N N N -24.451 11.941 -21.214 4.599 -0.088 0.129 C17 8FT 25 8FT C13 C26 C 0 1 N N S -24.208 15.610 -22.021 0.868 0.710 0.647 C13 8FT 26 8FT N23 N1 N 0 1 Y N N -22.214 16.233 -20.727 -0.236 2.633 -0.490 N23 8FT 27 8FT N21 N2 N 0 1 N N N -23.559 9.150 -19.038 7.305 -0.271 -0.345 N21 8FT 28 8FT N32 N3 N 0 1 Y N N -21.898 16.157 -22.931 -0.300 2.716 1.690 N32 8FT 29 8FT N3 N4 N 0 1 N N N -28.124 21.003 -22.690 -4.235 -3.727 0.482 N3 8FT 30 8FT N12 N5 N 0 1 N N N -24.880 16.430 -23.039 0.292 -0.225 -0.323 N12 8FT 31 8FT N18 N6 N 0 1 N N N -23.902 11.173 -20.112 5.357 -1.331 0.291 N18 8FT 32 8FT O36 O1 O 0 1 N N N -27.358 19.192 -21.391 -3.047 -2.181 1.645 O36 8FT 33 8FT O11 O2 O 0 1 N N N -24.745 18.325 -21.737 -1.254 -0.883 1.129 O11 8FT 34 8FT O26 O3 O 0 1 N N N -20.245 16.919 -18.832 -1.445 4.742 -2.291 O26 8FT 35 8FT H1 H1 H 0 1 N N N -25.004 19.482 -27.106 -0.924 -2.999 -4.140 H1 8FT 36 8FT H2 H2 H 0 1 N N N -17.508 17.387 -22.542 -2.635 6.747 1.572 H2 8FT 37 8FT H3 H3 H 0 1 N N N -24.205 17.969 -25.345 0.047 -1.432 -2.511 H3 8FT 38 8FT H4 H4 H 0 1 N N N -26.816 21.090 -26.640 -2.863 -4.382 -3.526 H4 8FT 39 8FT H5 H5 H 0 1 N N N -19.345 16.766 -24.096 -1.611 4.974 2.927 H5 8FT 40 8FT H6 H6 H 0 1 N N N -17.856 17.477 -20.147 -2.560 6.638 -0.884 H6 8FT 41 8FT H7 H7 H 0 1 N N N -27.863 22.399 -24.261 -5.082 -4.074 -1.416 H7 8FT 42 8FT H8 H8 H 0 1 N N N -29.068 21.106 -24.583 -3.985 -5.357 -0.830 H8 8FT 43 8FT H9 H9 H 0 1 N N N -24.039 9.658 -22.251 7.405 -2.970 1.237 H9 8FT 44 8FT H10 H10 H 0 1 N N N -23.610 8.119 -21.431 7.079 -3.391 -0.462 H10 8FT 45 8FT H12 H12 H 0 1 N N N -30.338 23.112 -21.225 -5.402 -5.544 3.092 H12 8FT 46 8FT H13 H13 H 0 1 N N N -28.585 23.388 -21.502 -4.484 -6.119 1.680 H13 8FT 47 8FT H14 H14 H 0 1 N N N -29.696 23.194 -22.900 -3.742 -4.966 2.814 H14 8FT 48 8FT H15 H15 H 0 1 N N N -23.156 15.692 -24.545 -0.930 1.739 3.435 H15 8FT 49 8FT H16 H16 H 0 1 N N N -21.912 16.945 -24.876 0.832 1.774 3.183 H16 8FT 50 8FT H17 H17 H 0 1 N N N -21.436 15.218 -24.750 -0.023 3.247 3.700 H17 8FT 51 8FT H18 H18 H 0 1 N N N -19.499 17.211 -16.920 -3.126 5.858 -2.739 H18 8FT 52 8FT H19 H19 H 0 1 N N N -18.360 16.472 -18.096 -1.589 6.756 -2.731 H19 8FT 53 8FT H20 H20 H 0 1 N N N -18.758 18.220 -18.208 -1.967 5.649 -4.073 H20 8FT 54 8FT H21 H21 H 0 1 N N N -23.204 13.548 -20.541 3.051 -0.679 1.505 H21 8FT 55 8FT H22 H22 H 0 1 N N N -24.960 13.782 -20.244 2.725 -1.100 -0.194 H22 8FT 56 8FT H23 H23 H 0 1 N N N -25.315 13.926 -22.718 2.742 1.722 0.970 H23 8FT 57 8FT H24 H24 H 0 1 N N N -23.537 13.811 -22.950 2.417 1.302 -0.729 H24 8FT 58 8FT H25 H25 H 0 1 N N N -30.148 20.871 -22.218 -6.147 -4.401 1.022 H25 8FT 59 8FT H26 H26 H 0 1 N N N -29.038 21.065 -20.819 -5.404 -3.248 2.156 H26 8FT 60 8FT H27 H27 H 0 1 N N N -25.532 11.752 -21.293 4.678 0.254 -0.903 H27 8FT 61 8FT H28 H28 H 0 1 N N N -23.957 11.646 -22.152 5.004 0.674 0.795 H28 8FT 62 8FT H29 H29 H 0 1 N N N -24.695 15.819 -21.057 0.797 0.285 1.648 H29 8FT 63 8FT H30 H30 H 0 1 N N N -23.352 9.768 -18.280 6.803 0.552 -0.452 H30 8FT 64 8FT H31 H31 H 0 1 N N N -25.212 16.019 -23.888 0.676 -0.301 -1.210 H31 8FT 65 8FT H32 H32 H 0 1 N N N -23.527 11.661 -19.324 4.906 -2.140 0.578 H32 8FT 66 8FT F1 F1 F 0 1 N N N -25.809 8.556 -21.425 8.827 -2.400 -0.110 F1 8FT 67 # 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 8FT C7 C6 DOUB Y N 1 8FT C7 C8 SING Y N 2 8FT C6 C5 SING Y N 3 8FT C8 C9 DOUB Y N 4 8FT C5 C4 SING N N 5 8FT C5 C34 DOUB Y N 6 8FT C33 N32 SING N N 7 8FT C4 N3 SING N N 8 8FT C9 C34 SING Y N 9 8FT C9 C10 SING N N 10 8FT C34 C35 SING N N 11 8FT N12 C10 SING N N 12 8FT N12 C13 SING N N 13 8FT C30 C31 DOUB Y N 14 8FT C30 C29 SING Y N 15 8FT N32 C31 SING Y N 16 8FT N32 C22 SING Y N 17 8FT C10 O11 DOUB N N 18 8FT N3 C35 SING N N 19 8FT N3 C2 SING N N 20 8FT C31 C24 SING Y N 21 8FT C35 O36 DOUB N N 22 8FT C15 C13 SING N N 23 8FT C15 C16 SING N N 24 8FT C29 C28 DOUB Y N 25 8FT C13 C22 SING N N 26 8FT C22 N23 DOUB Y N 27 8FT C1 C2 SING N N 28 8FT C20 C19 SING N N 29 8FT C17 C16 SING N N 30 8FT C17 N18 SING N N 31 8FT C24 N23 SING Y N 32 8FT C24 C25 DOUB Y N 33 8FT C28 C25 SING Y N 34 8FT C25 O26 SING N N 35 8FT C19 N18 SING N N 36 8FT C19 N21 DOUB N N 37 8FT O26 C27 SING N N 38 8FT C7 H1 SING N N 39 8FT C29 H2 SING N N 40 8FT C8 H3 SING N N 41 8FT C6 H4 SING N N 42 8FT C30 H5 SING N N 43 8FT C28 H6 SING N N 44 8FT C4 H7 SING N N 45 8FT C4 H8 SING N N 46 8FT C20 H9 SING N N 47 8FT C20 H10 SING N N 48 8FT C1 H12 SING N N 49 8FT C1 H13 SING N N 50 8FT C1 H14 SING N N 51 8FT C33 H15 SING N N 52 8FT C33 H16 SING N N 53 8FT C33 H17 SING N N 54 8FT C27 H18 SING N N 55 8FT C27 H19 SING N N 56 8FT C27 H20 SING N N 57 8FT C16 H21 SING N N 58 8FT C16 H22 SING N N 59 8FT C15 H23 SING N N 60 8FT C15 H24 SING N N 61 8FT C2 H25 SING N N 62 8FT C2 H26 SING N N 63 8FT C17 H27 SING N N 64 8FT C17 H28 SING N N 65 8FT C13 H29 SING N N 66 8FT N21 H30 SING N N 67 8FT N12 H31 SING N N 68 8FT N18 H32 SING N N 69 8FT C20 F1 SING N N 70 # 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 8FT InChI InChI 1.03 "InChI=1S/C26H31FN6O3/c1-4-33-15-16-8-5-9-17(22(16)26(33)35)25(34)30-18(10-7-13-29-21(28)14-27)24-31-23-19(32(24)2)11-6-12-20(23)36-3/h5-6,8-9,11-12,18H,4,7,10,13-15H2,1-3H3,(H2,28,29)(H,30,34)/t18-/m0/s1" 8FT InChIKey InChI 1.03 OVAMJGKJUQRQOY-SFHVURJKSA-N 8FT SMILES_CANONICAL CACTVS 3.385 "CCN1Cc2cccc(C(=O)N[C@@H](CCCNC(=N)CF)c3nc4c(OC)cccc4n3C)c2C1=O" 8FT SMILES CACTVS 3.385 "CCN1Cc2cccc(C(=O)N[CH](CCCNC(=N)CF)c3nc4c(OC)cccc4n3C)c2C1=O" 8FT SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "[H]/N=C(\CF)/NCCC[C@@H](c1nc2c(n1C)cccc2OC)NC(=O)c3cccc4c3C(=O)N(C4)CC" 8FT SMILES "OpenEye OEToolkits" 2.0.6 "CCN1Cc2cccc(c2C1=O)C(=O)NC(CCCNC(=N)CF)c3nc4c(n3C)cccc4OC" # 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 8FT "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-ethyl-~{N}-[(1~{S})-4-(2-fluoranylethanimidoylamino)-1-(4-methoxy-1-methyl-benzimidazol-2-yl)butyl]-3-oxidanylidene-1~{H}-isoindole-4-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 8FT "Create component" 2017-02-06 EBI 8FT "Initial release" 2017-05-24 RCSB #