data_9M8 # _chem_comp.id 9M8 _chem_comp.name "1-[5-[3-fluoranyl-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethoxy]phenyl]-1-methyl-indazol-3-yl]-~{N},~{N}-dimethyl-methanamine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C25 H30 F N5 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-06-07 _chem_comp.pdbx_modified_date 2018-05-11 _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 435.537 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9M8 _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 5O6J _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 9M8 C1 C1 C 0 1 N N N -20.020 9.574 -18.747 4.370 -1.717 -3.611 C1 9M8 1 9M8 C2 C2 C 0 1 N N N -17.899 8.459 -17.973 4.444 -0.493 -1.523 C2 9M8 2 9M8 C3 C3 C 0 1 Y N N -18.535 7.146 -17.634 3.918 -0.483 -0.111 C3 9M8 3 9M8 C4 C4 C 0 1 N N N -19.388 4.695 -15.109 3.866 -1.533 3.353 C4 9M8 4 9M8 C5 C5 C 0 1 Y N N -19.540 4.995 -17.644 2.671 0.006 1.753 C5 9M8 5 9M8 C10 C6 C 0 1 Y N N -19.099 6.078 -18.522 2.805 0.320 0.387 C10 9M8 6 9M8 C11 C7 C 0 1 Y N N -20.177 4.813 -21.853 0.039 2.839 -0.040 C11 9M8 7 9M8 C15 C8 C 0 1 Y N N -16.174 1.099 -21.192 -3.043 -1.815 0.455 C15 9M8 8 9M8 C16 C9 C 0 1 Y N N -15.765 1.209 -19.840 -2.205 -2.857 0.248 C16 9M8 9 9M8 C17 C10 C 0 1 N N N -16.677 1.371 -18.628 -0.771 -2.948 0.702 C17 9M8 10 9M8 C18 C11 C 0 1 N N N -13.451 1.449 -18.840 -2.357 -5.097 -0.873 C18 9M8 11 9M8 C19 C12 C 0 1 Y N N -14.998 1.061 -21.962 -4.276 -2.133 -0.124 C19 9M8 12 9M8 C20 C13 C 0 1 N N N -14.978 0.958 -23.493 -5.502 -1.255 -0.130 C20 9M8 13 9M8 C23 C14 C 0 1 Y N N -21.107 6.013 -23.702 -0.316 4.810 -1.365 C23 9M8 14 9M8 C24 C15 C 0 1 Y N N -20.772 5.959 -22.379 0.545 3.893 -0.797 C24 9M8 15 9M8 C6 C16 C 0 1 Y N N -20.121 3.868 -18.162 1.679 0.628 2.511 C6 9M8 16 9M8 C7 C17 C 0 1 Y N N -20.307 3.842 -19.590 0.843 1.535 1.932 C7 9M8 17 9M8 C8 C18 C 0 1 Y N N -19.886 4.854 -20.415 0.961 1.851 0.573 C8 9M8 18 9M8 C9 C19 C 0 1 Y N N -19.326 6.011 -19.879 1.941 1.249 -0.200 C9 9M8 19 9M8 C13 C20 C 0 1 N N N -18.020 2.477 -21.996 -2.160 0.487 0.194 C13 9M8 20 9M8 C14 C21 C 0 1 N N N -17.654 1.080 -21.540 -2.709 -0.540 1.186 C14 9M8 21 9M8 C21 C22 C 0 1 Y N N -20.450 3.748 -24.013 -2.196 3.647 -0.431 C21 9M8 22 9M8 C22 C23 C 0 1 Y N N -20.981 4.926 -24.544 -1.682 4.687 -1.185 C22 9M8 23 9M8 C12 C24 C 0 1 Y N N -20.045 3.638 -22.670 -1.341 2.719 0.145 C12 9M8 24 9M8 F F1 F 0 1 N N N -20.260 2.653 -24.748 -3.531 3.536 -0.255 F 9M8 25 9M8 O O1 O 0 1 N N N -19.469 2.525 -22.186 -1.843 1.696 0.887 O 9M8 26 9M8 N4 N1 N 0 1 Y N N -13.925 1.215 -21.210 -4.182 -3.323 -0.659 N4 9M8 27 9M8 N3 N2 N 0 1 Y N N -14.436 1.271 -19.911 -2.884 -3.801 -0.438 N3 9M8 28 9M8 N2 N3 N 0 1 Y N N -19.187 5.348 -16.425 3.638 -0.922 2.041 N2 9M8 29 9M8 N1 N4 N 0 1 Y N N -18.599 6.652 -16.382 4.371 -1.193 0.882 N1 9M8 30 9M8 N N5 N 0 1 N N N -18.860 9.600 -17.805 3.730 -1.512 -2.305 N 9M8 31 9M8 C C25 C 0 1 N N N -19.336 9.783 -16.383 2.313 -1.158 -2.462 C 9M8 32 9M8 H1 H1 H 0 1 N N N -20.669 10.441 -18.555 5.399 -2.046 -3.464 H1 9M8 33 9M8 H2 H2 H 0 1 N N N -19.652 9.614 -19.783 3.822 -2.476 -4.169 H2 9M8 34 9M8 H3 H3 H 0 1 N N N -20.593 8.647 -18.597 4.364 -0.781 -4.170 H3 9M8 35 9M8 H4 H4 H 0 1 N N N -17.558 8.431 -19.018 4.289 0.487 -1.976 H4 9M8 36 9M8 H5 H5 H 0 1 N N N -17.036 8.619 -17.310 5.509 -0.723 -1.513 H5 9M8 37 9M8 H6 H6 H 0 1 N N N -19.033 5.362 -14.310 3.268 -2.439 3.441 H6 9M8 38 9M8 H7 H7 H 0 1 N N N -20.458 4.486 -14.963 4.922 -1.782 3.459 H7 9M8 39 9M8 H8 H8 H 0 1 N N N -18.822 3.752 -15.078 3.579 -0.830 4.135 H8 9M8 40 9M8 H9 H9 H 0 1 N N N -16.896 0.382 -18.199 -0.733 -3.393 1.697 H9 9M8 41 9M8 H10 H10 H 0 1 N N N -16.176 1.995 -17.873 -0.208 -3.568 0.005 H10 9M8 42 9M8 H11 H11 H 0 1 N N N -17.616 1.853 -18.938 -0.336 -1.950 0.734 H11 9M8 43 9M8 H12 H12 H 0 1 N N N -12.442 1.509 -19.275 -1.919 -4.996 -1.866 H12 9M8 44 9M8 H13 H13 H 0 1 N N N -13.669 2.377 -18.292 -1.593 -5.432 -0.171 H13 9M8 45 9M8 H14 H14 H 0 1 N N N -13.502 0.595 -18.149 -3.167 -5.826 -0.905 H14 9M8 46 9M8 H15 H15 H 0 1 N N N -13.941 1.032 -23.853 -6.103 -1.466 0.755 H15 9M8 47 9M8 H16 H16 H 0 1 N N N -15.404 -0.008 -23.801 -5.199 -0.208 -0.122 H16 9M8 48 9M8 H17 H17 H 0 1 N N N -15.575 1.776 -23.923 -6.089 -1.458 -1.025 H17 9M8 49 9M8 H18 H18 H 0 1 N N N -21.485 6.941 -24.105 0.079 5.626 -1.952 H18 9M8 50 9M8 H19 H19 H 0 1 N N N -20.968 6.806 -21.739 1.611 3.992 -0.940 H19 9M8 51 9M8 H20 H20 H 0 1 N N N -20.423 3.043 -17.534 1.574 0.389 3.559 H20 9M8 52 9M8 H21 H21 H 0 1 N N N -20.800 2.988 -20.031 0.077 2.011 2.526 H21 9M8 53 9M8 H22 H22 H 0 1 N N N -19.073 6.844 -20.518 2.037 1.496 -1.247 H22 9M8 54 9M8 H23 H23 H 0 1 N N N -17.511 2.705 -22.944 -1.261 0.092 -0.278 H23 9M8 55 9M8 H24 H24 H 0 1 N N N -17.719 3.210 -21.233 -2.911 0.692 -0.570 H24 9M8 56 9M8 H25 H25 H 0 1 N N N -18.247 0.804 -20.655 -3.608 -0.145 1.658 H25 9M8 57 9M8 H26 H26 H 0 1 N N N -17.843 0.357 -22.348 -1.958 -0.745 1.949 H26 9M8 58 9M8 H27 H27 H 0 1 N N N -21.283 4.985 -25.579 -2.350 5.409 -1.632 H27 9M8 59 9M8 H29 H29 H 0 1 N N N -18.470 9.800 -15.705 1.794 -1.962 -2.983 H29 9M8 60 9M8 H30 H30 H 0 1 N N N -19.885 10.733 -16.300 1.864 -1.012 -1.480 H30 9M8 61 9M8 H31 H31 H 0 1 N N N -20.000 8.950 -16.109 2.231 -0.237 -3.040 H31 9M8 62 # 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 9M8 F C21 SING N N 1 9M8 C22 C21 DOUB Y N 2 9M8 C22 C23 SING Y N 3 9M8 C21 C12 SING Y N 4 9M8 C23 C24 DOUB Y N 5 9M8 C20 C19 SING N N 6 9M8 C12 O SING N N 7 9M8 C12 C11 DOUB Y N 8 9M8 C24 C11 SING Y N 9 9M8 O C13 SING N N 10 9M8 C13 C14 SING N N 11 9M8 C19 N4 DOUB Y N 12 9M8 C19 C15 SING Y N 13 9M8 C11 C8 SING N N 14 9M8 C14 C15 SING N N 15 9M8 N4 N3 SING Y N 16 9M8 C15 C16 DOUB Y N 17 9M8 C8 C9 DOUB Y N 18 9M8 C8 C7 SING Y N 19 9M8 N3 C16 SING Y N 20 9M8 N3 C18 SING N N 21 9M8 C9 C10 SING Y N 22 9M8 C16 C17 SING N N 23 9M8 C7 C6 DOUB Y N 24 9M8 C1 N SING N N 25 9M8 C10 C5 DOUB Y N 26 9M8 C10 C3 SING Y N 27 9M8 C6 C5 SING Y N 28 9M8 C2 N SING N N 29 9M8 C2 C3 SING N N 30 9M8 N C SING N N 31 9M8 C5 N2 SING Y N 32 9M8 C3 N1 DOUB Y N 33 9M8 N2 N1 SING Y N 34 9M8 N2 C4 SING N N 35 9M8 C1 H1 SING N N 36 9M8 C1 H2 SING N N 37 9M8 C1 H3 SING N N 38 9M8 C2 H4 SING N N 39 9M8 C2 H5 SING N N 40 9M8 C4 H6 SING N N 41 9M8 C4 H7 SING N N 42 9M8 C4 H8 SING N N 43 9M8 C17 H9 SING N N 44 9M8 C17 H10 SING N N 45 9M8 C17 H11 SING N N 46 9M8 C18 H12 SING N N 47 9M8 C18 H13 SING N N 48 9M8 C18 H14 SING N N 49 9M8 C20 H15 SING N N 50 9M8 C20 H16 SING N N 51 9M8 C20 H17 SING N N 52 9M8 C23 H18 SING N N 53 9M8 C24 H19 SING N N 54 9M8 C6 H20 SING N N 55 9M8 C7 H21 SING N N 56 9M8 C9 H22 SING N N 57 9M8 C13 H23 SING N N 58 9M8 C13 H24 SING N N 59 9M8 C14 H25 SING N N 60 9M8 C14 H26 SING N N 61 9M8 C22 H27 SING N N 62 9M8 C H29 SING N N 63 9M8 C H30 SING N N 64 9M8 C H31 SING N N 65 # 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 9M8 InChI InChI 1.03 "InChI=1S/C25H30FN5O/c1-16-19(17(2)30(5)27-16)12-13-32-25-20(8-7-9-22(25)26)18-10-11-24-21(14-18)23(15-29(3)4)28-31(24)6/h7-11,14H,12-13,15H2,1-6H3" 9M8 InChIKey InChI 1.03 FFXNXGVLQXOGME-UHFFFAOYSA-N 9M8 SMILES_CANONICAL CACTVS 3.385 "CN(C)Cc1nn(C)c2ccc(cc12)c3cccc(F)c3OCCc4c(C)nn(C)c4C" 9M8 SMILES CACTVS 3.385 "CN(C)Cc1nn(C)c2ccc(cc12)c3cccc(F)c3OCCc4c(C)nn(C)c4C" 9M8 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1c(c(n(n1)C)C)CCOc2c(cccc2F)c3ccc4c(c3)c(nn4C)CN(C)C" 9M8 SMILES "OpenEye OEToolkits" 2.0.6 "Cc1c(c(n(n1)C)C)CCOc2c(cccc2F)c3ccc4c(c3)c(nn4C)CN(C)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 9M8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "1-[5-[3-fluoranyl-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethoxy]phenyl]-1-methyl-indazol-3-yl]-~{N},~{N}-dimethyl-methanamine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 9M8 "Create component" 2017-06-07 EBI 9M8 "Initial release" 2018-05-16 RCSB #