data_9EM # _chem_comp.id 9EM _chem_comp.name "4-acetyl-1-(3-{4-amino-5-[1-(2,2,2-trifluoroethyl)-1H-pyrazol-5-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl}phenyl)-3,3-dimethylpiperazin-2-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C25 H25 F3 N8 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-04-27 _chem_comp.pdbx_modified_date 2017-06-02 _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 526.514 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9EM _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 5VLR _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # 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 9EM C15 C1 C 0 1 N N N 44.221 13.603 31.319 5.765 0.551 -2.211 C15 9EM 1 9EM C19 C2 C 0 1 N N N 45.548 13.347 33.389 6.944 -0.920 -0.570 C19 9EM 2 9EM C23 C3 C 0 1 N N N 43.072 13.385 33.474 4.469 -0.791 -0.579 C23 9EM 3 9EM C11 C4 C 0 1 N N N 42.161 15.669 33.930 3.905 0.346 1.541 C11 9EM 4 9EM C34 C5 C 0 1 Y N N 38.596 12.788 35.854 0.420 -3.213 0.872 C34 9EM 5 9EM C27 C6 C 0 1 Y N N 40.996 13.021 35.844 2.763 -2.784 1.121 C27 9EM 6 9EM C33 C7 C 0 1 Y N N 38.510 13.481 34.649 0.236 -1.925 0.365 C33 9EM 7 9EM O1 O1 O 0 1 N N N 45.895 15.864 31.227 6.417 2.573 -1.353 O1 9EM 8 9EM C2 C8 C 0 1 N N N 45.195 16.318 32.116 6.165 2.338 -0.191 C2 9EM 9 9EM C3 C9 C 0 1 N N N 45.173 17.796 32.373 6.288 3.428 0.843 C3 9EM 10 9EM N7 N1 N 0 1 N N N 44.406 15.501 32.927 5.773 1.102 0.177 N7 9EM 11 9EM C8 C10 C 0 1 N N N 43.598 16.091 34.005 5.363 0.808 1.560 C8 9EM 12 9EM C14 C11 C 0 1 N N N 44.308 14.010 32.790 5.736 -0.007 -0.787 C14 9EM 13 9EM O24 O2 O 0 1 N N N 42.971 12.166 33.544 4.143 -1.598 -1.424 O24 9EM 14 9EM N25 N2 N 0 1 N N N 42.096 14.203 33.992 3.690 -0.643 0.494 N25 9EM 15 9EM C26 C12 C 0 1 Y N N 40.920 13.714 34.634 2.590 -1.498 0.622 C26 9EM 16 9EM C29 C13 C 0 1 Y N N 39.832 12.560 36.448 1.680 -3.632 1.250 C29 9EM 17 9EM C31 C14 C 0 1 Y N N 39.675 13.941 34.040 1.329 -1.067 0.240 C31 9EM 18 9EM C36 C15 C 0 1 Y N N 37.209 13.760 34.002 -1.111 -1.473 -0.041 C36 9EM 19 9EM C37 C16 C 0 1 Y N N 36.209 12.888 33.645 -1.420 -0.231 -0.554 C37 9EM 20 9EM C39 C17 C 0 1 Y N N 35.144 13.622 33.056 -2.800 -0.207 -0.807 C39 9EM 21 9EM C40 C18 C 0 1 Y N N 35.513 14.983 33.056 -3.303 -1.457 -0.435 C40 9EM 22 9EM C41 C19 C 0 1 Y N N 34.970 16.244 32.647 -4.592 -2.029 -0.451 C41 9EM 23 9EM N42 N3 N 0 1 N N N 33.761 16.335 32.058 -5.672 -1.303 -0.912 N42 9EM 24 9EM N45 N4 N 0 1 Y N N 35.660 17.362 32.840 -4.754 -3.271 -0.021 N45 9EM 25 9EM C46 C20 C 0 1 Y N N 36.862 17.279 33.414 -3.730 -3.993 0.427 C46 9EM 26 9EM N48 N5 N 0 1 Y N N 37.481 16.216 33.828 -2.513 -3.522 0.468 N48 9EM 27 9EM N49 N6 N 0 1 Y N N 36.762 15.044 33.632 -2.250 -2.217 0.027 N49 9EM 28 9EM C50 C21 C 0 1 Y N N 33.894 13.054 32.559 -3.574 0.922 -1.361 C50 9EM 29 9EM C51 C22 C 0 1 Y N N 32.621 13.589 32.763 -4.396 0.887 -2.467 C51 9EM 30 9EM C53 C23 C 0 1 Y N N 31.759 12.706 32.120 -4.929 2.165 -2.638 C53 9EM 31 9EM N55 N7 N 0 1 Y N N 32.398 11.692 31.550 -4.463 2.944 -1.695 N55 9EM 32 9EM N56 N8 N 0 1 Y N N 33.721 11.920 31.828 -3.613 2.195 -0.872 N56 9EM 33 9EM C57 C24 C 0 1 N N N 34.725 10.996 31.326 -2.888 2.691 0.301 C57 9EM 34 9EM C60 C25 C 0 1 N N N 34.807 11.054 29.828 -3.802 2.636 1.526 C60 9EM 35 9EM F61 F1 F 0 1 N N N 35.053 12.291 29.409 -4.202 1.314 1.751 F61 9EM 36 9EM F62 F2 F 0 1 N N N 33.662 10.687 29.258 -3.110 3.111 2.646 F62 9EM 37 9EM F63 F3 F 0 1 N N N 35.751 10.263 29.321 -4.931 3.433 1.303 F63 9EM 38 9EM H1 H1 H 0 1 N N N 44.150 12.508 31.245 6.733 1.016 -2.400 H1 9EM 39 9EM H2 H2 H 0 1 N N N 43.329 14.060 30.864 5.607 -0.260 -2.923 H2 9EM 40 9EM H3 H3 H 0 1 N N N 45.121 13.949 30.789 4.976 1.294 -2.327 H3 9EM 41 9EM H4 H4 H 0 1 N N N 45.636 13.623 34.450 7.862 -0.350 -0.717 H4 9EM 42 9EM H5 H5 H 0 1 N N N 45.458 12.254 33.301 6.922 -1.317 0.445 H5 9EM 43 9EM H6 H6 H 0 1 N N N 46.443 13.686 32.847 6.911 -1.744 -1.283 H6 9EM 44 9EM H7 H7 H 0 1 N N N 41.721 16.019 32.984 3.655 -0.093 2.506 H7 9EM 45 9EM H8 H8 H 0 1 N N N 41.604 16.100 34.775 3.259 1.206 1.361 H8 9EM 46 9EM H9 H9 H 0 1 N N N 37.697 12.425 36.330 -0.424 -3.878 0.974 H9 9EM 47 9EM H10 H10 H 0 1 N N N 41.955 12.844 36.308 3.746 -3.118 1.418 H10 9EM 48 9EM H11 H11 H 0 1 N N N 45.846 18.302 31.665 5.323 3.917 0.972 H11 9EM 49 9EM H12 H12 H 0 1 N N N 44.149 18.176 32.240 6.607 2.995 1.791 H12 9EM 50 9EM H13 H13 H 0 1 N N N 45.507 17.994 33.402 7.025 4.160 0.512 H13 9EM 51 9EM H14 H14 H 0 1 N N N 44.011 15.772 34.973 5.457 1.706 2.171 H14 9EM 52 9EM H15 H15 H 0 1 N N N 43.650 17.187 33.928 5.994 0.018 1.967 H15 9EM 53 9EM H16 H16 H 0 1 N N N 39.888 12.022 37.383 1.819 -4.627 1.647 H16 9EM 54 9EM H17 H17 H 0 1 N N N 39.616 14.476 33.104 1.193 -0.068 -0.148 H17 9EM 55 9EM H18 H18 H 0 1 N N N 36.229 11.818 33.789 -0.725 0.577 -0.730 H18 9EM 56 9EM H19 H19 H 0 1 N N N 33.564 17.292 31.847 -6.523 -1.743 -1.066 H19 9EM 57 9EM H20 H20 H 0 1 N N N 33.761 15.800 31.213 -5.581 -0.352 -1.081 H20 9EM 58 9EM H21 H21 H 0 1 N N N 37.385 18.214 33.551 -3.911 -5.001 0.768 H21 9EM 59 9EM H22 H22 H 0 1 N N N 32.362 14.489 33.301 -4.592 0.026 -3.088 H22 9EM 60 9EM H23 H23 H 0 1 N N N 30.687 12.832 32.088 -5.612 2.463 -3.420 H23 9EM 61 9EM H24 H24 H 0 1 N N N 34.459 9.974 31.633 -2.010 2.071 0.474 H24 9EM 62 9EM H25 H25 H 0 1 N N N 35.704 11.263 31.751 -2.577 3.721 0.126 H25 9EM 63 # 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 9EM F62 C60 SING N N 1 9EM F63 C60 SING N N 2 9EM F61 C60 SING N N 3 9EM C60 C57 SING N N 4 9EM O1 C2 DOUB N N 5 9EM C15 C14 SING N N 6 9EM C57 N56 SING N N 7 9EM N55 N56 SING Y N 8 9EM N55 C53 DOUB Y N 9 9EM N56 C50 SING Y N 10 9EM N42 C41 SING N N 11 9EM C2 C3 SING N N 12 9EM C2 N7 SING N N 13 9EM C53 C51 SING Y N 14 9EM C50 C51 DOUB Y N 15 9EM C50 C39 SING N N 16 9EM C41 N45 DOUB Y N 17 9EM C41 C40 SING Y N 18 9EM C14 N7 SING N N 19 9EM C14 C19 SING N N 20 9EM C14 C23 SING N N 21 9EM N45 C46 SING Y N 22 9EM N7 C8 SING N N 23 9EM C40 C39 DOUB Y N 24 9EM C40 N49 SING Y N 25 9EM C39 C37 SING Y N 26 9EM C46 N48 DOUB Y N 27 9EM C23 O24 DOUB N N 28 9EM C23 N25 SING N N 29 9EM N49 N48 SING Y N 30 9EM N49 C36 SING Y N 31 9EM C37 C36 DOUB Y N 32 9EM C11 N25 SING N N 33 9EM C11 C8 SING N N 34 9EM N25 C26 SING N N 35 9EM C36 C33 SING N N 36 9EM C31 C26 DOUB Y N 37 9EM C31 C33 SING Y N 38 9EM C26 C27 SING Y N 39 9EM C33 C34 DOUB Y N 40 9EM C27 C29 DOUB Y N 41 9EM C34 C29 SING Y N 42 9EM C15 H1 SING N N 43 9EM C15 H2 SING N N 44 9EM C15 H3 SING N N 45 9EM C19 H4 SING N N 46 9EM C19 H5 SING N N 47 9EM C19 H6 SING N N 48 9EM C11 H7 SING N N 49 9EM C11 H8 SING N N 50 9EM C34 H9 SING N N 51 9EM C27 H10 SING N N 52 9EM C3 H11 SING N N 53 9EM C3 H12 SING N N 54 9EM C3 H13 SING N N 55 9EM C8 H14 SING N N 56 9EM C8 H15 SING N N 57 9EM C29 H16 SING N N 58 9EM C31 H17 SING N N 59 9EM C37 H18 SING N N 60 9EM N42 H19 SING N N 61 9EM N42 H20 SING N N 62 9EM C46 H21 SING N N 63 9EM C51 H22 SING N N 64 9EM C53 H23 SING N N 65 9EM C57 H24 SING N N 66 9EM C57 H25 SING N N 67 # 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 9EM SMILES ACDLabs 12.01 "CC1(C)C(=O)N(CCN1C(=O)C)c2cccc(c2)c3cc(c4n3ncnc4N)c5ccnn5CC(F)(F)F" 9EM InChI InChI 1.03 "InChI=1S/C25H25F3N8O2/c1-15(37)34-10-9-33(23(38)24(34,2)3)17-6-4-5-16(11-17)20-12-18(21-22(29)30-14-32-36(20)21)19-7-8-31-35(19)13-25(26,27)28/h4-8,11-12,14H,9-10,13H2,1-3H3,(H2,29,30,32)" 9EM InChIKey InChI 1.03 KSAKMNJFOKNIAA-UHFFFAOYSA-N 9EM SMILES_CANONICAL CACTVS 3.385 "CC(=O)N1CCN(c2cccc(c2)c3cc(c4ccnn4CC(F)(F)F)c5n3ncnc5N)C(=O)C1(C)C" 9EM SMILES CACTVS 3.385 "CC(=O)N1CCN(c2cccc(c2)c3cc(c4ccnn4CC(F)(F)F)c5n3ncnc5N)C(=O)C1(C)C" 9EM SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(=O)N1CCN(C(=O)C1(C)C)c2cccc(c2)c3cc(c4n3ncnc4N)c5ccnn5CC(F)(F)F" 9EM SMILES "OpenEye OEToolkits" 2.0.6 "CC(=O)N1CCN(C(=O)C1(C)C)c2cccc(c2)c3cc(c4n3ncnc4N)c5ccnn5CC(F)(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 9EM "SYSTEMATIC NAME" ACDLabs 12.01 "4-acetyl-1-(3-{4-amino-5-[1-(2,2,2-trifluoroethyl)-1H-pyrazol-5-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl}phenyl)-3,3-dimethylpiperazin-2-one" 9EM "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "1-[3-[4-azanyl-5-[2-[2,2,2-tris(fluoranyl)ethyl]pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-4-ethanoyl-3,3-dimethyl-piperazin-2-one" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 9EM "Create component" 2017-04-27 RCSB 9EM "Initial release" 2017-06-07 RCSB #