data_B9T # _chem_comp.id B9T _chem_comp.name "~{N}-[(1~{R},2~{S})-1-(2-bromanyl-4-cyano-phenoxy)-1-(2-cyclopropylpyrimidin-5-yl)propan-2-yl]-2,2-bis(fluoranyl)propanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H19 Br F2 N4 O2" _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 465.291 _chem_comp.one_letter_code ? _chem_comp.three_letter_code B9T _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 6EL7 _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 B9T C1 C1 C 0 1 N N N -30.938 -18.523 11.108 0.334 2.529 -0.665 C1 B9T 1 B9T C2 C2 C 0 1 N N S -32.284 -18.797 11.743 -0.667 1.372 -0.628 C2 B9T 2 B9T C7 C3 C 0 1 Y N N -34.532 -21.288 12.148 -1.109 -1.857 -0.745 C7 B9T 3 B9T C9 C4 C 0 1 Y N N -36.684 -20.865 12.852 -2.833 -2.928 0.330 C9 B9T 4 B9T C11 C5 C 0 1 Y N N -35.576 -19.260 11.661 -1.995 -1.024 1.303 C11 B9T 5 B9T C12 C6 C 0 1 N N N -37.896 -21.324 13.579 -3.819 -4.067 0.366 C12 B9T 6 B9T C13 C7 C 0 1 N N N -39.280 -21.008 13.082 -4.911 -4.022 1.438 C13 B9T 7 B9T C14 C8 C 0 1 N N N -38.768 -20.355 14.334 -3.756 -5.018 1.563 C14 B9T 8 B9T C16 C9 C 0 1 Y N N -34.032 -19.269 8.596 2.275 0.245 0.221 C16 B9T 9 B9T C19 C10 C 0 1 Y N N -34.955 -20.208 6.182 4.613 1.191 1.370 C19 B9T 10 B9T C20 C11 C 0 1 Y N N -35.189 -18.892 6.522 4.669 0.216 0.370 C20 B9T 11 B9T C21 C12 C 0 1 Y N N -34.717 -18.431 7.734 3.504 -0.252 -0.199 C21 B9T 12 B9T N25 N1 N 0 1 N N N -32.102 -19.404 13.049 -1.929 1.837 -0.047 N25 B9T 13 B9T C4 C13 C 0 1 N N R -33.202 -19.597 10.824 -0.101 0.235 0.225 C4 B9T 14 B9T C6 C14 C 0 1 Y N N -34.442 -20.051 11.553 -1.088 -0.904 0.262 C6 B9T 15 B9T N8 N2 N 0 1 Y N N -35.629 -21.707 12.799 -1.989 -2.843 -0.679 N8 B9T 16 B9T N10 N3 N 0 1 Y N N -36.694 -19.639 12.293 -2.838 -2.044 1.307 N10 B9T 17 B9T O15 O1 O 0 1 N N N -33.581 -18.695 9.780 1.130 -0.219 -0.342 O15 B9T 18 B9T C17 C15 C 0 1 Y N N -33.800 -20.581 8.239 2.216 1.209 1.219 C17 B9T 19 B9T C18 C16 C 0 1 Y N N -34.270 -21.053 7.029 3.375 1.683 1.793 C18 B9T 20 B9T BR2 BR1 BR 0 0 N N N -35.041 -16.619 8.221 3.577 -1.570 -1.553 BR22 B9T 21 B9T C23 C17 C 0 1 N N N -35.435 -20.731 4.958 5.821 1.680 1.964 C23 B9T 22 B9T N24 N4 N 0 1 N N N -35.818 -21.195 3.968 6.779 2.067 2.435 N24 B9T 23 B9T C26 C18 C 0 1 N N N -32.739 -18.867 14.153 -2.849 2.439 -0.827 C26 B9T 24 B9T O27 O2 O 0 1 N N N -33.346 -17.803 14.146 -2.632 2.595 -2.010 O27 B9T 25 B9T C28 C19 C 0 1 N N N -32.644 -19.675 15.424 -4.147 2.917 -0.229 C28 B9T 26 B9T C29 C20 C 0 1 N N N -34.015 -20.179 15.799 -5.220 2.972 -1.318 C29 B9T 27 B9T F30 F1 F 0 1 N N N -31.824 -20.762 15.397 -4.549 2.035 0.779 F30 B9T 28 B9T F31 F2 F 0 1 N N N -32.196 -18.859 16.421 -3.968 4.194 0.313 F31 B9T 29 B9T H1 H1 H 0 1 N N N -30.313 -17.946 11.806 0.512 2.888 0.349 H1 B9T 30 B9T H2 H2 H 0 1 N N N -30.442 -19.477 10.875 1.273 2.182 -1.097 H2 B9T 31 B9T H3 H3 H 0 1 N N N -31.080 -17.947 10.181 -0.068 3.339 -1.273 H3 B9T 32 B9T H4 H4 H 0 1 N N N -32.767 -17.821 11.897 -0.844 1.013 -1.641 H4 B9T 33 B9T H5 H5 H 0 1 N N N -33.682 -21.952 12.089 -0.420 -1.793 -1.574 H5 B9T 34 B9T H6 H6 H 0 1 N N N -35.556 -18.280 11.208 -2.004 -0.303 2.107 H6 B9T 35 B9T H7 H7 H 0 1 N N N -37.799 -22.311 14.054 -4.082 -4.493 -0.602 H7 B9T 36 B9T H8 H8 H 0 1 N N N -39.413 -20.413 12.166 -4.916 -3.169 2.116 H8 B9T 37 B9T H9 H9 H 0 1 N N N -40.073 -21.768 13.143 -5.891 -4.419 1.174 H9 B9T 38 B9T H10 H10 H 0 1 N N N -38.525 -19.282 14.335 -3.977 -6.070 1.382 H10 B9T 39 B9T H11 H11 H 0 1 N N N -39.185 -20.637 15.312 -3.001 -4.820 2.324 H11 B9T 40 B9T H12 H12 H 0 1 N N N -35.729 -18.237 5.855 5.623 -0.167 0.040 H12 B9T 41 B9T H13 H13 H 0 1 N N N -31.517 -20.209 13.150 -2.102 1.713 0.899 H13 B9T 42 B9T H14 H14 H 0 1 N N N -32.661 -20.466 10.422 0.076 0.595 1.239 H14 B9T 43 B9T H15 H15 H 0 1 N N N -33.254 -21.236 8.902 1.259 1.589 1.546 H15 B9T 44 B9T H16 H16 H 0 1 N N N -34.101 -22.082 6.747 3.328 2.436 2.565 H16 B9T 45 B9T H17 H17 H 0 1 N N N -33.949 -20.768 16.725 -5.360 1.977 -1.741 H17 B9T 46 B9T H18 H18 H 0 1 N N N -34.689 -19.324 15.956 -6.159 3.318 -0.886 H18 B9T 47 B9T H19 H19 H 0 1 N N N -34.407 -20.812 14.989 -4.906 3.659 -2.104 H19 B9T 48 # 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 B9T N24 C23 TRIP N N 1 B9T C23 C19 SING N N 2 B9T C19 C20 DOUB Y N 3 B9T C19 C18 SING Y N 4 B9T C20 C21 SING Y N 5 B9T C18 C17 DOUB Y N 6 B9T C21 BR2 SING N N 7 B9T C21 C16 DOUB Y N 8 B9T C17 C16 SING Y N 9 B9T C16 O15 SING N N 10 B9T O15 C4 SING N N 11 B9T C4 C6 SING N N 12 B9T C4 C2 SING N N 13 B9T C1 C2 SING N N 14 B9T C6 C11 DOUB Y N 15 B9T C6 C7 SING Y N 16 B9T C11 N10 SING Y N 17 B9T C2 N25 SING N N 18 B9T C7 N8 DOUB Y N 19 B9T N10 C9 DOUB Y N 20 B9T N8 C9 SING Y N 21 B9T C9 C12 SING N N 22 B9T N25 C26 SING N N 23 B9T C13 C12 SING N N 24 B9T C13 C14 SING N N 25 B9T C12 C14 SING N N 26 B9T O27 C26 DOUB N N 27 B9T C26 C28 SING N N 28 B9T F30 C28 SING N N 29 B9T C28 C29 SING N N 30 B9T C28 F31 SING N N 31 B9T C1 H1 SING N N 32 B9T C1 H2 SING N N 33 B9T C1 H3 SING N N 34 B9T C2 H4 SING N N 35 B9T C7 H5 SING N N 36 B9T C11 H6 SING N N 37 B9T C12 H7 SING N N 38 B9T C13 H8 SING N N 39 B9T C13 H9 SING N N 40 B9T C14 H10 SING N N 41 B9T C14 H11 SING N N 42 B9T C20 H12 SING N N 43 B9T N25 H13 SING N N 44 B9T C4 H14 SING N N 45 B9T C17 H15 SING N N 46 B9T C18 H16 SING N N 47 B9T C29 H17 SING N N 48 B9T C29 H18 SING N N 49 B9T C29 H19 SING N N 50 # 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 B9T InChI InChI 1.03 "InChI=1S/C20H19BrF2N4O2/c1-11(27-19(28)20(2,22)23)17(14-9-25-18(26-10-14)13-4-5-13)29-16-6-3-12(8-24)7-15(16)21/h3,6-7,9-11,13,17H,4-5H2,1-2H3,(H,27,28)/t11-,17-/m0/s1" B9T InChIKey InChI 1.03 LQEPRVHNDMBUPF-GTNSWQLSSA-N B9T SMILES_CANONICAL CACTVS 3.385 "C[C@H](NC(=O)C(C)(F)F)[C@H](Oc1ccc(cc1Br)C#N)c2cnc(nc2)C3CC3" B9T SMILES CACTVS 3.385 "C[CH](NC(=O)C(C)(F)F)[CH](Oc1ccc(cc1Br)C#N)c2cnc(nc2)C3CC3" B9T SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@@H]([C@@H](c1cnc(nc1)C2CC2)Oc3ccc(cc3Br)C#N)NC(=O)C(C)(F)F" B9T SMILES "OpenEye OEToolkits" 2.0.6 "CC(C(c1cnc(nc1)C2CC2)Oc3ccc(cc3Br)C#N)NC(=O)C(C)(F)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 B9T "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-[(1~{R},2~{S})-1-(2-bromanyl-4-cyano-phenoxy)-1-(2-cyclopropylpyrimidin-5-yl)propan-2-yl]-2,2-bis(fluoranyl)propanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site B9T "Create component" 2017-09-28 EBI B9T "Initial release" 2018-02-21 RCSB #