data_B9Q # _chem_comp.id B9Q _chem_comp.name "~{N}-[(1~{R},2~{S})-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-(6-methoxypyridin-3-yl)propan-2-yl]cyclopropanecarboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C26 H25 F N4 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-09-28 _chem_comp.pdbx_modified_date 2018-02-16 _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 460.500 _chem_comp.one_letter_code ? _chem_comp.three_letter_code B9Q _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 6EL6 _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 B9Q C1 C1 C 0 1 N N N -31.027 -19.096 10.968 -0.934 -1.731 1.411 C1 B9Q 1 B9Q C2 C2 C 0 1 N N S -32.404 -19.074 11.577 -2.172 -0.996 0.894 C2 B9Q 2 B9Q C7 C3 C 0 1 Y N N -35.666 -18.726 11.377 -3.440 0.706 -1.695 C7 B9Q 3 B9Q C8 C4 C 0 1 Y N N -36.885 -18.874 12.001 -4.563 1.392 -2.123 C8 B9Q 4 B9Q C9 C5 C 0 1 Y N N -37.191 -20.101 12.554 -5.163 2.307 -1.267 C9 B9Q 5 B9Q C11 C6 C 0 1 Y N N -35.187 -20.987 11.916 -3.608 1.875 0.382 C11 B9Q 6 B9Q C13 C7 C 0 1 N N N -38.533 -21.245 14.054 -6.835 3.913 -0.748 C13 B9Q 7 B9Q C15 C8 C 0 1 Y N N -34.112 -19.345 8.375 0.373 1.044 0.825 C15 B9Q 8 B9Q C16 C9 C 0 1 Y N N -34.871 -18.470 7.621 0.961 0.074 0.014 C16 B9Q 9 B9Q C19 C10 C 0 1 Y N N -34.551 -21.038 6.807 2.550 1.874 1.401 C19 B9Q 10 B9Q C20 C11 C 0 1 Y N N -33.919 -20.654 7.983 1.157 1.944 1.515 C20 B9Q 11 B9Q C21 C12 C 0 1 Y N N -34.627 -22.252 6.082 3.654 2.640 1.972 C21 B9Q 12 B9Q N23 N1 N 0 1 Y N N -35.752 -20.855 4.977 4.495 1.059 0.669 N23 B9Q 13 B9Q C24 C13 C 0 1 Y N N -36.347 -20.346 3.805 5.456 0.286 0.004 C24 B9Q 14 B9Q C27 C14 C 0 1 Y N N -37.548 -19.472 1.512 7.354 -1.241 -1.310 C27 B9Q 15 B9Q C32 C15 C 0 1 N N N -33.066 -19.099 13.928 -3.840 -2.744 0.578 C32 B9Q 16 B9Q C34 C16 C 0 1 N N N -33.146 -19.990 15.098 -4.639 -3.666 -0.307 C34 B9Q 17 B9Q C35 C17 C 0 1 N N N -33.354 -19.425 16.470 -4.338 -5.163 -0.221 C35 B9Q 18 B9Q C4 C18 C 0 1 N N R -33.449 -19.682 10.655 -1.738 0.232 0.091 C4 B9Q 19 B9Q C6 C19 C 0 1 Y N N -34.793 -19.798 11.325 -2.958 0.956 -0.418 C6 B9Q 20 B9Q N10 N2 N 0 1 Y N N -36.366 -21.171 12.529 -4.671 2.522 -0.058 N10 B9Q 21 B9Q O12 O1 O 0 1 N N N -38.458 -20.152 13.148 -6.265 2.986 -1.674 O12 B9Q 22 B9Q O14 O2 O 0 1 N N N -33.528 -18.801 9.523 -0.981 1.107 0.930 O14 B9Q 23 B9Q C17 C20 C 0 1 Y N N -35.499 -18.829 6.447 2.319 -0.006 -0.106 C17 B9Q 24 B9Q C18 C21 C 0 1 Y N N -35.307 -20.144 6.070 3.134 0.887 0.584 C18 B9Q 25 B9Q N22 N3 N 0 1 Y N N -35.360 -22.141 4.976 4.766 2.135 1.520 N22 B9Q 26 B9Q C25 C22 C 0 1 Y N N -35.889 -19.187 3.206 6.627 0.876 -0.454 C25 B9Q 27 B9Q C26 C23 C 0 1 Y N N -36.506 -18.746 2.054 7.573 0.112 -1.109 C26 B9Q 28 B9Q C28 C24 C 0 1 Y N N -38.005 -20.626 2.102 6.189 -1.832 -0.850 C28 B9Q 29 B9Q C29 C25 C 0 1 Y N N -37.394 -21.059 3.259 5.241 -1.071 -0.194 C29 B9Q 30 B9Q F30 F1 F 0 1 N N N -38.141 -19.043 0.391 8.281 -1.986 -1.951 F30 B9Q 31 B9Q N31 N4 N 0 1 N N N -32.355 -19.669 12.896 -2.948 -1.892 0.034 N31 B9Q 32 B9Q O33 O3 O 0 1 N N N -33.625 -18.005 13.901 -4.000 -2.768 1.780 O33 B9Q 33 B9Q C36 C26 C 0 1 N N N -34.462 -20.176 15.801 -5.635 -4.609 0.371 C36 B9Q 34 B9Q H1 H1 H 0 1 N N N -30.308 -18.647 11.669 -0.356 -1.064 2.051 H1 B9Q 35 B9Q H2 H2 H 0 1 N N N -30.735 -20.136 10.759 -1.243 -2.606 1.982 H2 B9Q 36 B9Q H3 H3 H 0 1 N N N -31.032 -18.521 10.030 -0.320 -2.047 0.567 H3 B9Q 37 B9Q H4 H4 H 0 1 N N N -32.676 -18.016 11.704 -2.786 -0.680 1.738 H4 B9Q 38 B9Q H5 H5 H 0 1 N N N -35.394 -17.780 10.932 -2.953 -0.012 -2.338 H5 B9Q 39 B9Q H6 H6 H 0 1 N N N -37.583 -18.052 12.056 -4.968 1.219 -3.109 H6 B9Q 40 B9Q H7 H7 H 0 1 N N N -34.501 -21.820 11.881 -3.234 2.077 1.375 H7 B9Q 41 B9Q H8 H8 H 0 1 N N N -39.532 -21.273 14.513 -7.135 3.384 0.156 H8 B9Q 42 B9Q H9 H9 H 0 1 N N N -38.352 -22.184 13.511 -6.097 4.675 -0.495 H9 B9Q 43 B9Q H10 H10 H 0 1 N N N -37.772 -21.123 14.839 -7.707 4.387 -1.198 H10 B9Q 44 B9Q H11 H11 H 0 1 N N N -34.978 -17.453 7.969 0.336 -0.622 -0.524 H11 B9Q 45 B9Q H12 H12 H 0 1 N N N -33.313 -21.339 8.557 0.700 2.698 2.139 H12 B9Q 46 B9Q H13 H13 H 0 1 N N N -34.144 -23.167 6.392 3.563 3.478 2.648 H13 B9Q 47 B9Q H14 H14 H 0 1 N N N -32.512 -20.888 15.055 -4.912 -3.262 -1.282 H14 B9Q 48 B9Q H15 H15 H 0 1 N N N -32.832 -19.868 17.331 -4.412 -5.745 -1.140 H15 B9Q 49 B9Q H16 H16 H 0 1 N N N -33.434 -18.337 16.610 -3.562 -5.482 0.475 H16 B9Q 50 B9Q H17 H17 H 0 1 N N N -33.113 -20.680 10.338 -1.125 -0.083 -0.752 H17 B9Q 51 B9Q H18 H18 H 0 1 N N N -36.093 -18.137 5.869 2.761 -0.763 -0.737 H18 B9Q 52 B9Q H19 H19 H 0 1 N N N -35.063 -18.637 3.632 6.798 1.931 -0.298 H19 B9Q 53 B9Q H20 H20 H 0 1 N N N -36.175 -17.835 1.577 8.484 0.570 -1.465 H20 B9Q 54 B9Q H21 H21 H 0 1 N N N -38.824 -21.181 1.669 6.021 -2.886 -1.007 H21 B9Q 55 B9Q H22 H22 H 0 1 N N N -37.737 -21.962 3.741 4.333 -1.533 0.165 H22 B9Q 56 B9Q H23 H23 H 0 1 N N N -31.807 -20.490 13.057 -2.821 -1.873 -0.928 H23 B9Q 57 B9Q H24 H24 H 0 1 N N N -35.355 -19.640 15.448 -5.712 -4.562 1.457 H24 B9Q 58 B9Q H25 H25 H 0 1 N N N -34.753 -21.171 16.169 -6.563 -4.826 -0.158 H25 B9Q 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 B9Q F30 C27 SING N N 1 B9Q C27 C26 DOUB Y N 2 B9Q C27 C28 SING Y N 3 B9Q C26 C25 SING Y N 4 B9Q C28 C29 DOUB Y N 5 B9Q C25 C24 DOUB Y N 6 B9Q C29 C24 SING Y N 7 B9Q C24 N23 SING N N 8 B9Q N22 N23 SING Y N 9 B9Q N22 C21 DOUB Y N 10 B9Q N23 C18 SING Y N 11 B9Q C18 C17 SING Y N 12 B9Q C18 C19 DOUB Y N 13 B9Q C21 C19 SING Y N 14 B9Q C17 C16 DOUB Y N 15 B9Q C19 C20 SING Y N 16 B9Q C16 C15 SING Y N 17 B9Q C20 C15 DOUB Y N 18 B9Q C15 O14 SING N N 19 B9Q O14 C4 SING N N 20 B9Q C4 C6 SING N N 21 B9Q C4 C2 SING N N 22 B9Q C1 C2 SING N N 23 B9Q C6 C7 DOUB Y N 24 B9Q C6 C11 SING Y N 25 B9Q C7 C8 SING Y N 26 B9Q C2 N31 SING N N 27 B9Q C11 N10 DOUB Y N 28 B9Q C8 C9 DOUB Y N 29 B9Q N10 C9 SING Y N 30 B9Q C9 O12 SING N N 31 B9Q N31 C32 SING N N 32 B9Q O12 C13 SING N N 33 B9Q O33 C32 DOUB N N 34 B9Q C32 C34 SING N N 35 B9Q C34 C36 SING N N 36 B9Q C34 C35 SING N N 37 B9Q C36 C35 SING N N 38 B9Q C1 H1 SING N N 39 B9Q C1 H2 SING N N 40 B9Q C1 H3 SING N N 41 B9Q C2 H4 SING N N 42 B9Q C7 H5 SING N N 43 B9Q C8 H6 SING N N 44 B9Q C11 H7 SING N N 45 B9Q C13 H8 SING N N 46 B9Q C13 H9 SING N N 47 B9Q C13 H10 SING N N 48 B9Q C16 H11 SING N N 49 B9Q C20 H12 SING N N 50 B9Q C21 H13 SING N N 51 B9Q C34 H14 SING N N 52 B9Q C35 H15 SING N N 53 B9Q C35 H16 SING N N 54 B9Q C4 H17 SING N N 55 B9Q C17 H18 SING N N 56 B9Q C25 H19 SING N N 57 B9Q C26 H20 SING N N 58 B9Q C28 H21 SING N N 59 B9Q C29 H22 SING N N 60 B9Q N31 H23 SING N N 61 B9Q C36 H24 SING N N 62 B9Q C36 H25 SING N N 63 # 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 B9Q InChI InChI 1.03 "InChI=1S/C26H25FN4O3/c1-16(30-26(32)17-3-4-17)25(18-5-12-24(33-2)28-14-18)34-22-10-11-23-19(13-22)15-29-31(23)21-8-6-20(27)7-9-21/h5-17,25H,3-4H2,1-2H3,(H,30,32)/t16-,25-/m0/s1" B9Q InChIKey InChI 1.03 YDRQCGICZKAGCQ-LMKMVOKYSA-N B9Q SMILES_CANONICAL CACTVS 3.385 "COc1ccc(cn1)[C@@H](Oc2ccc3n(ncc3c2)c4ccc(F)cc4)[C@H](C)NC(=O)C5CC5" B9Q SMILES CACTVS 3.385 "COc1ccc(cn1)[CH](Oc2ccc3n(ncc3c2)c4ccc(F)cc4)[CH](C)NC(=O)C5CC5" B9Q SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@@H]([C@@H](c1ccc(nc1)OC)Oc2ccc3c(c2)cnn3c4ccc(cc4)F)NC(=O)C5CC5" B9Q SMILES "OpenEye OEToolkits" 2.0.6 "CC(C(c1ccc(nc1)OC)Oc2ccc3c(c2)cnn3c4ccc(cc4)F)NC(=O)C5CC5" # 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 B9Q "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-[(1~{R},2~{S})-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-(6-methoxypyridin-3-yl)propan-2-yl]cyclopropanecarboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site B9Q "Create component" 2017-09-28 EBI B9Q "Initial release" 2018-02-21 RCSB #