data_9M2 # _chem_comp.id 9M2 _chem_comp.name "1-[5-[4-fluoranyl-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethoxy]phenyl]-2~{H}-indazol-3-yl]-~{N},~{N}-dimethyl-methanamine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H28 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 2017-06-06 _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 421.510 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9M2 _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 5O6H _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 9M2 C12 C1 C 0 1 Y N N -21.156 6.139 -23.234 0.765 3.959 0.338 C12 9M2 1 9M2 C8 C2 C 0 1 Y N N -19.282 6.322 -19.347 2.782 0.120 -0.085 C8 9M2 2 9M2 C9 C3 C 0 1 Y N N -19.129 6.433 -17.938 3.531 -1.062 0.088 C9 9M2 3 9M2 C10 C4 C 0 1 Y N N -20.149 5.087 -21.239 0.866 1.565 0.498 C10 9M2 4 9M2 C11 C5 C 0 1 Y N N -20.809 6.173 -21.893 1.502 2.805 0.507 C11 9M2 5 9M2 C7 C6 C 0 1 Y N N -19.878 5.126 -19.814 1.654 0.323 0.680 C7 9M2 6 9M2 C6 C7 C 0 1 Y N N -20.266 4.135 -18.867 1.236 -0.626 1.632 C6 9M2 7 9M2 N1 N1 N 0 1 Y N N -18.629 7.136 -15.845 4.927 -2.764 0.087 N1 9M2 8 9M2 C5 C8 C 0 1 Y N N -20.133 4.264 -17.466 1.919 -1.776 1.837 C5 9M2 9 9M2 C4 C9 C 0 1 Y N N -19.537 5.447 -17.020 3.081 -2.050 1.081 C4 9M2 10 9M2 F F1 F 0 1 N N N -21.239 4.895 -25.259 -1.323 5.024 -0.003 F 9M2 11 9M2 C13 C10 C 0 1 Y N N -20.892 4.969 -23.920 -0.608 3.890 0.163 C13 9M2 12 9M2 C14 C11 C 0 1 Y N N -20.210 3.851 -23.386 -1.250 2.664 0.158 C14 9M2 13 9M2 C15 C12 C 0 1 Y N N -19.852 3.904 -22.053 -0.520 1.498 0.327 C15 9M2 14 9M2 N2 N2 N 0 1 Y N N -19.219 5.885 -15.761 3.946 -3.047 1.044 N2 9M2 15 9M2 C3 C13 C 0 1 Y N N -18.558 7.536 -17.077 4.680 -1.578 -0.485 C3 9M2 16 9M2 C2 C14 C 0 1 N N N -17.819 8.799 -17.430 5.506 -0.922 -1.560 C2 9M2 17 9M2 N N3 N 0 1 N N N -18.721 9.988 -17.564 6.377 0.096 -0.957 N 9M2 18 9M2 C1 C15 C 0 1 N N N -19.250 10.313 -16.167 7.377 -0.522 -0.076 C1 9M2 19 9M2 C C16 C 0 1 N N N -19.834 9.833 -18.510 7.022 0.917 -1.990 C 9M2 20 9M2 O O1 O 0 1 N N N -19.205 2.900 -21.415 -1.149 0.294 0.322 O 9M2 21 9M2 C16 C17 C 0 1 N N N -18.772 1.793 -22.314 -2.566 0.302 0.137 C16 9M2 22 9M2 C17 C18 C 0 1 N N N -18.056 0.668 -21.500 -3.092 -1.134 0.160 C17 9M2 23 9M2 C18 C19 C 0 1 Y N N -16.668 0.982 -21.126 -4.586 -1.125 -0.036 C18 9M2 24 9M2 C22 C20 C 0 1 Y N N -15.370 0.945 -21.863 -5.548 -1.043 0.976 C22 9M2 25 9M2 C23 C21 C 0 1 N N N -15.162 0.543 -23.289 -5.269 -0.948 2.454 C23 9M2 26 9M2 N4 N4 N 0 1 Y N N -14.317 1.323 -21.173 -6.731 -1.063 0.419 N4 9M2 27 9M2 N3 N5 N 0 1 Y N N -14.957 1.529 -19.946 -6.559 -1.158 -0.968 N3 9M2 28 9M2 C21 C22 C 0 1 N N N -13.999 1.951 -18.931 -7.629 -1.209 -1.968 C21 9M2 29 9M2 C19 C23 C 0 1 Y N N -16.279 1.380 -19.775 -5.234 -1.190 -1.222 C19 9M2 30 9M2 C20 C24 C 0 1 N N N -17.044 1.837 -18.573 -4.591 -1.284 -2.582 C20 9M2 31 9M2 H1 H1 H 0 1 N N N -21.612 6.988 -23.721 1.259 4.919 0.345 H1 9M2 32 9M2 H2 H2 H 0 1 N N N -18.963 7.103 -20.021 3.091 0.860 -0.808 H2 9M2 33 9M2 H3 H3 H 0 1 N N N -21.047 7.056 -21.319 2.572 2.862 0.647 H3 9M2 34 9M2 H4 H4 H 0 1 N N N -20.693 3.219 -19.247 0.347 -0.431 2.213 H4 9M2 35 9M2 H5 H5 H 0 1 N N N -18.301 7.661 -15.060 5.676 -3.341 -0.129 H5 9M2 36 9M2 H6 H6 H 0 1 N N N -20.470 3.498 -16.784 1.574 -2.486 2.574 H6 9M2 37 9M2 H7 H7 H 0 1 N N N -19.978 2.990 -23.996 -2.320 2.615 0.022 H7 9M2 38 9M2 H8 H8 H 0 1 N N N -17.298 8.645 -18.387 6.118 -1.674 -2.058 H8 9M2 39 9M2 H9 H9 H 0 1 N N N -17.082 9.006 -16.640 4.847 -0.450 -2.289 H9 9M2 40 9M2 H11 H11 H 0 1 N N N -18.405 10.426 -15.472 7.993 -1.212 -0.653 H11 9M2 41 9M2 H12 H12 H 0 1 N N N -19.824 11.251 -16.201 8.008 0.253 0.358 H12 9M2 42 9M2 H13 H13 H 0 1 N N N -19.902 9.496 -15.823 6.871 -1.067 0.721 H13 9M2 43 9M2 H14 H14 H 0 1 N N N -20.429 10.758 -18.531 6.258 1.419 -2.584 H14 9M2 44 9M2 H15 H15 H 0 1 N N N -19.435 9.631 -19.515 7.661 1.662 -1.516 H15 9M2 45 9M2 H16 H16 H 0 1 N N N -20.471 8.994 -18.192 7.625 0.280 -2.636 H16 9M2 46 9M2 H17 H17 H 0 1 N N N -18.077 2.191 -23.068 -3.034 0.873 0.938 H17 9M2 47 9M2 H18 H18 H 0 1 N N N -19.654 1.370 -22.816 -2.804 0.761 -0.823 H18 9M2 48 9M2 H19 H19 H 0 1 N N N -18.630 0.491 -20.578 -2.624 -1.705 -0.642 H19 9M2 49 9M2 H20 H20 H 0 1 N N N -18.050 -0.248 -22.109 -2.853 -1.593 1.119 H20 9M2 50 9M2 H21 H21 H 0 1 N N N -14.096 0.635 -23.545 -5.217 -1.950 2.880 H21 9M2 51 9M2 H22 H22 H 0 1 N N N -15.484 -0.500 -23.426 -4.320 -0.436 2.613 H22 9M2 52 9M2 H23 H23 H 0 1 N N N -15.754 1.199 -23.945 -6.069 -0.389 2.940 H23 9M2 53 9M2 H24 H24 H 0 1 N N N -12.994 2.007 -19.375 -7.879 -0.197 -2.284 H24 9M2 54 9M2 H25 H25 H 0 1 N N N -14.285 2.941 -18.546 -7.294 -1.787 -2.829 H25 9M2 55 9M2 H26 H26 H 0 1 N N N -13.995 1.224 -18.106 -8.510 -1.683 -1.533 H26 9M2 56 9M2 H27 H27 H 0 1 N N N -17.176 0.994 -17.879 -4.451 -2.332 -2.846 H27 9M2 57 9M2 H28 H28 H 0 1 N N N -16.489 2.642 -18.070 -5.234 -0.805 -3.321 H28 9M2 58 9M2 H29 H29 H 0 1 N N N -18.030 2.212 -18.886 -3.624 -0.781 -2.562 H29 9M2 59 # 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 9M2 F C13 SING N N 1 9M2 C13 C14 DOUB Y N 2 9M2 C13 C12 SING Y N 3 9M2 C14 C15 SING Y N 4 9M2 C23 C22 SING N N 5 9M2 C12 C11 DOUB Y N 6 9M2 C16 C17 SING N N 7 9M2 C16 O SING N N 8 9M2 C15 O SING N N 9 9M2 C15 C10 DOUB Y N 10 9M2 C11 C10 SING Y N 11 9M2 C22 N4 DOUB Y N 12 9M2 C22 C18 SING Y N 13 9M2 C17 C18 SING N N 14 9M2 C10 C7 SING N N 15 9M2 N4 N3 SING Y N 16 9M2 C18 C19 DOUB Y N 17 9M2 N3 C19 SING Y N 18 9M2 N3 C21 SING N N 19 9M2 C7 C8 DOUB Y N 20 9M2 C7 C6 SING Y N 21 9M2 C19 C20 SING N N 22 9M2 C8 C9 SING Y N 23 9M2 C6 C5 DOUB Y N 24 9M2 C N SING N N 25 9M2 C9 C3 DOUB Y N 26 9M2 C9 C4 SING Y N 27 9M2 N C2 SING N N 28 9M2 N C1 SING N N 29 9M2 C5 C4 SING Y N 30 9M2 C2 C3 SING N N 31 9M2 C3 N1 SING Y N 32 9M2 C4 N2 DOUB Y N 33 9M2 N1 N2 SING Y N 34 9M2 C12 H1 SING N N 35 9M2 C8 H2 SING N N 36 9M2 C11 H3 SING N N 37 9M2 C6 H4 SING N N 38 9M2 N1 H5 SING N N 39 9M2 C5 H6 SING N N 40 9M2 C14 H7 SING N N 41 9M2 C2 H8 SING N N 42 9M2 C2 H9 SING N N 43 9M2 C1 H11 SING N N 44 9M2 C1 H12 SING N N 45 9M2 C1 H13 SING N N 46 9M2 C H14 SING N N 47 9M2 C H15 SING N N 48 9M2 C H16 SING N N 49 9M2 C16 H17 SING N N 50 9M2 C16 H18 SING N N 51 9M2 C17 H19 SING N N 52 9M2 C17 H20 SING N N 53 9M2 C23 H21 SING N N 54 9M2 C23 H22 SING N N 55 9M2 C23 H23 SING N N 56 9M2 C21 H24 SING N N 57 9M2 C21 H25 SING N N 58 9M2 C21 H26 SING N N 59 9M2 C20 H27 SING N N 60 9M2 C20 H28 SING N N 61 9M2 C20 H29 SING N N 62 # 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 9M2 InChI InChI 1.03 "InChI=1S/C24H28FN5O/c1-15-19(16(2)30(5)28-15)10-11-31-24-13-18(25)7-8-20(24)17-6-9-22-21(12-17)23(27-26-22)14-29(3)4/h6-9,12-13H,10-11,14H2,1-5H3,(H,26,27)" 9M2 InChIKey InChI 1.03 CGEINWMYWNHNPM-UHFFFAOYSA-N 9M2 SMILES_CANONICAL CACTVS 3.385 "CN(C)Cc1[nH]nc2ccc(cc12)c3ccc(F)cc3OCCc4c(C)nn(C)c4C" 9M2 SMILES CACTVS 3.385 "CN(C)Cc1[nH]nc2ccc(cc12)c3ccc(F)cc3OCCc4c(C)nn(C)c4C" 9M2 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1c(c(n(n1)C)C)CCOc2cc(ccc2c3ccc4c(c3)c([nH]n4)CN(C)C)F" 9M2 SMILES "OpenEye OEToolkits" 2.0.6 "Cc1c(c(n(n1)C)C)CCOc2cc(ccc2c3ccc4c(c3)c([nH]n4)CN(C)C)F" # 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 9M2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "1-[5-[4-fluoranyl-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethoxy]phenyl]-2~{H}-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 9M2 "Create component" 2017-06-06 EBI 9M2 "Initial release" 2018-05-16 RCSB #