data_EE7 # _chem_comp.id EE7 _chem_comp.name "1-{2-[4-(fluoroacetyl)piperazin-1-yl]ethyl}-4-methyl-5-[(4-{[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino}piperidin-1-yl)methyl]-1H-indole-2-carbonitrile" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C32 H36 F4 N8 O S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-01-03 _chem_comp.pdbx_modified_date 2018-11-23 _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 656.740 _chem_comp.one_letter_code ? _chem_comp.three_letter_code EE7 _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 6BXH _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 EE7 C4 C1 C 0 1 Y N N -12.734 7.072 -11.242 8.179 0.133 -1.461 C4 EE7 1 EE7 C5 C2 C 0 1 Y N N -13.042 8.384 -11.127 6.867 0.345 -1.030 C5 EE7 2 EE7 C6 C3 C 0 1 Y N N -12.084 9.243 -10.742 5.919 -0.678 -1.289 C6 EE7 3 EE7 N1 N1 N 0 1 Y N N -10.833 8.846 -10.471 6.313 -1.773 -1.919 N1 EE7 4 EE7 N3 N2 N 0 1 Y N N -11.500 6.616 -10.983 8.482 -1.009 -2.091 N3 EE7 5 EE7 C2 C4 C 0 1 Y N N -10.500 7.498 -10.584 7.567 -1.926 -2.307 C2 EE7 6 EE7 CAG C5 C 0 1 Y N N -14.336 8.638 -11.434 6.713 1.627 -0.368 CAG EE7 7 EE7 CAH C6 C 0 1 Y N N -15.043 7.555 -11.781 7.815 2.347 -0.293 CAH EE7 8 EE7 CAJ C7 C 0 1 N N N -16.525 7.535 -12.181 7.898 3.708 0.349 CAJ EE7 9 EE7 CAK C8 C 0 1 N N N -17.385 7.008 -11.024 8.236 3.551 1.833 CAK EE7 10 EE7 CAP C9 C 0 1 N N N -11.448 11.579 -10.263 3.632 -1.596 -1.162 CAP EE7 11 EE7 CAQ C10 C 0 1 N N N -11.868 12.238 -8.956 2.223 -1.001 -1.215 CAQ EE7 12 EE7 CAR C11 C 0 1 N N N -10.886 13.355 -8.604 1.208 -2.124 -1.441 CAR EE7 13 EE7 CAT C12 C 0 1 N N N -10.403 13.760 -10.908 2.637 -3.721 -0.309 CAT EE7 14 EE7 CAU C13 C 0 1 N N N -11.369 12.655 -11.344 3.694 -2.645 -0.048 CAU EE7 15 EE7 CAV C14 C 0 1 N N N -9.873 15.425 -9.245 0.254 -4.121 -0.460 CAV EE7 16 EE7 CAW C15 C 0 1 Y N N -9.980 16.633 -9.948 -1.077 -3.509 -0.108 CAW EE7 17 EE7 CAX C16 C 0 1 Y N N -11.149 17.381 -9.941 -1.991 -3.223 -1.114 CAX EE7 18 EE7 CAY C17 C 0 1 Y N N -11.178 18.578 -10.652 -3.213 -2.663 -0.814 CAY EE7 19 EE7 CAZ C18 C 0 1 Y N N -10.102 19.001 -11.322 -3.539 -2.381 0.509 CAZ EE7 20 EE7 CBA C19 C 0 1 Y N N -8.973 18.279 -11.317 -2.611 -2.673 1.528 CBA EE7 21 EE7 CBB C20 C 0 1 Y N N -8.889 17.127 -10.655 -1.377 -3.247 1.198 CBB EE7 22 EE7 CBC C21 C 0 1 N N N -7.695 16.414 -10.685 -0.377 -3.562 2.280 CBC EE7 23 EE7 CBE C22 C 0 1 Y N N -8.635 20.019 -12.496 -4.439 -1.783 2.473 CBE EE7 24 EE7 CBF C23 C 0 1 Y N N -8.061 18.913 -12.051 -3.207 -2.285 2.753 CBF EE7 25 EE7 CBG C24 C 0 1 N N N -7.993 20.993 -13.329 -5.371 -1.284 3.438 CBG EE7 26 EE7 CBI C25 C 0 1 N N N -10.805 21.226 -12.386 -5.858 -1.382 0.415 CBI EE7 27 EE7 CBJ C26 C 0 1 N N N -11.253 22.038 -11.153 -5.712 0.094 0.040 CBJ EE7 28 EE7 CBL C27 C 0 1 N N N -9.448 21.788 -9.577 -8.087 0.519 0.243 CBL EE7 29 EE7 CBM C28 C 0 1 N N N -8.376 22.449 -8.747 -9.357 0.819 -0.561 CBM EE7 30 EE7 CBO C29 C 0 1 N N N -8.153 24.168 -10.643 -7.946 2.236 -2.103 CBO EE7 31 EE7 CBP C30 C 0 1 N N N -9.227 23.376 -11.380 -6.732 1.880 -1.238 CBP EE7 32 EE7 CBQ C31 C 0 1 N N N -6.252 23.516 -9.220 -10.071 3.074 -1.210 CBQ EE7 33 EE7 CBR C32 C 0 1 N N N -5.464 24.516 -10.066 -11.309 2.896 -0.370 CBR EE7 34 EE7 FAL F1 F 0 1 N N N -17.188 7.766 -9.950 7.238 2.799 2.462 FAL EE7 35 EE7 FAM F2 F 0 1 N N N -17.040 5.750 -10.757 9.466 2.897 1.965 FAM EE7 36 EE7 FAN F3 F 0 1 N N N -18.692 7.052 -11.372 8.314 4.814 2.430 FAN EE7 37 EE7 FBT F4 F 0 1 N N N -4.583 23.853 -10.845 -12.094 4.051 -0.445 FBT EE7 38 EE7 NAO N3 N 0 1 N N N -12.422 10.532 -10.642 4.602 -0.533 -0.888 NAO EE7 39 EE7 NAS N4 N 0 1 N N N -10.843 14.393 -9.651 1.306 -3.102 -0.350 NAS EE7 40 EE7 NBD N5 N 0 1 Y N N -9.886 20.093 -12.064 -4.649 -1.832 1.109 NBD EE7 41 EE7 NBH N6 N 0 1 N N N -7.481 21.792 -14.004 -6.110 -0.887 4.205 NBH EE7 42 EE7 NBK N7 N 0 1 N N N -10.163 22.738 -10.443 -6.925 0.545 -0.655 NBK EE7 43 EE7 NBN N8 N 0 1 N N N -7.546 23.377 -9.542 -9.161 2.083 -1.288 NBN EE7 44 EE7 OBS O1 O 0 1 N N N -5.704 22.890 -8.315 -9.893 4.110 -1.816 OBS EE7 45 EE7 SAI S1 S 0 1 Y N N -14.090 6.252 -11.726 9.173 1.517 -1.029 SAI EE7 46 EE7 H1 H1 H 0 1 N N N -9.501 7.149 -10.369 7.849 -2.834 -2.819 H1 EE7 47 EE7 H2 H2 H 0 1 N N N -14.762 9.630 -11.402 5.769 1.965 0.032 H2 EE7 48 EE7 H3 H3 H 0 1 N N N -16.846 8.556 -12.435 8.676 4.294 -0.140 H3 EE7 49 EE7 H4 H4 H 0 1 N N N -16.655 6.882 -13.056 6.940 4.218 0.247 H4 EE7 50 EE7 H5 H5 H 0 1 N N N -10.453 11.128 -10.134 3.866 -2.065 -2.118 H5 EE7 51 EE7 H6 H6 H 0 1 N N N -12.878 12.660 -9.067 2.004 -0.498 -0.273 H6 EE7 52 EE7 H7 H7 H 0 1 N N N -11.871 11.487 -8.152 2.160 -0.284 -2.033 H7 EE7 53 EE7 H8 H8 H 0 1 N N N -9.881 12.923 -8.489 0.202 -1.706 -1.465 H8 EE7 54 EE7 H9 H9 H 0 1 N N N -11.197 13.818 -7.656 1.419 -2.618 -2.390 H9 EE7 55 EE7 H10 H10 H 0 1 N N N -9.404 13.324 -10.759 2.841 -4.207 -1.263 H10 EE7 56 EE7 H11 H11 H 0 1 N N N -10.355 14.525 -11.697 2.668 -4.462 0.490 H11 EE7 57 EE7 H12 H12 H 0 1 N N N -12.368 13.086 -11.504 4.683 -3.103 -0.034 H12 EE7 58 EE7 H13 H13 H 0 1 N N N -11.010 12.205 -12.281 3.499 -2.168 0.912 H13 EE7 59 EE7 H14 H14 H 0 1 N N N -8.860 15.025 -9.402 0.470 -4.941 0.225 H14 EE7 60 EE7 H15 H15 H 0 1 N N N -10.023 15.635 -8.176 0.221 -4.500 -1.481 H15 EE7 61 EE7 H16 H16 H 0 1 N N N -12.018 17.042 -9.396 -1.740 -3.441 -2.142 H16 EE7 62 EE7 H17 H17 H 0 1 N N N -12.080 19.171 -10.662 -3.916 -2.444 -1.604 H17 EE7 63 EE7 H18 H18 H 0 1 N N N -7.057 16.731 -9.847 -0.494 -4.600 2.592 H18 EE7 64 EE7 H19 H19 H 0 1 N N N -7.908 15.338 -10.596 0.633 -3.409 1.898 H19 EE7 65 EE7 H20 H20 H 0 1 N N N -7.176 16.608 -11.635 -0.546 -2.906 3.134 H20 EE7 66 EE7 H21 H21 H 0 1 N N N -7.050 18.588 -12.245 -2.764 -2.376 3.733 H21 EE7 67 EE7 H22 H22 H 0 1 N N N -10.287 21.906 -13.079 -6.720 -1.507 1.070 H22 EE7 68 EE7 H23 H23 H 0 1 N N N -11.701 20.817 -12.875 -6.000 -1.974 -0.489 H23 EE7 69 EE7 H24 H24 H 0 1 N N N -11.983 22.790 -11.486 -5.570 0.686 0.944 H24 EE7 70 EE7 H25 H25 H 0 1 N N N -11.735 21.347 -10.445 -4.850 0.219 -0.615 H25 EE7 71 EE7 H26 H26 H 0 1 N N N -10.174 21.313 -8.901 -7.963 1.272 1.021 H26 EE7 72 EE7 H27 H27 H 0 1 N N N -8.979 21.020 -10.209 -8.171 -0.467 0.700 H27 EE7 73 EE7 H28 H28 H 0 1 N N N -8.856 23.012 -7.933 -9.540 0.013 -1.271 H28 EE7 74 EE7 H29 H29 H 0 1 N N N -7.727 21.670 -8.321 -10.206 0.911 0.116 H29 EE7 75 EE7 H30 H30 H 0 1 N N N -7.365 24.449 -11.357 -7.862 3.268 -2.445 H30 EE7 76 EE7 H31 H31 H 0 1 N N N -8.607 25.077 -10.221 -7.995 1.568 -2.963 H31 EE7 77 EE7 H32 H32 H 0 1 N N N -9.787 24.058 -12.036 -5.833 1.881 -1.855 H32 EE7 78 EE7 H33 H33 H 0 1 N N N -8.743 22.597 -11.988 -6.626 2.614 -0.439 H33 EE7 79 EE7 H34 H34 H 0 1 N N N -4.921 25.207 -9.405 -11.879 2.044 -0.739 H34 EE7 80 EE7 H35 H35 H 0 1 N N N -6.158 25.086 -10.701 -11.022 2.719 0.667 H35 EE7 81 EE7 H36 H36 H 0 1 N N N -12.780 10.796 -11.538 4.322 0.273 -0.427 H36 EE7 82 # 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 EE7 NBH CBG TRIP N N 1 EE7 CBG CBE SING N N 2 EE7 CBE NBD SING Y N 3 EE7 CBE CBF DOUB Y N 4 EE7 CBI NBD SING N N 5 EE7 CBI CBJ SING N N 6 EE7 CAJ CAH SING N N 7 EE7 CAJ CAK SING N N 8 EE7 NBD CAZ SING Y N 9 EE7 CBF CBA SING Y N 10 EE7 CAH SAI SING Y N 11 EE7 CAH CAG DOUB Y N 12 EE7 SAI C4 SING Y N 13 EE7 CAG C5 SING Y N 14 EE7 CBP CBO SING N N 15 EE7 CBP NBK SING N N 16 EE7 FAN CAK SING N N 17 EE7 CAU CAT SING N N 18 EE7 CAU CAP SING N N 19 EE7 CAZ CBA DOUB Y N 20 EE7 CAZ CAY SING Y N 21 EE7 CBA CBB SING Y N 22 EE7 C4 C5 DOUB Y N 23 EE7 C4 N3 SING Y N 24 EE7 CBJ NBK SING N N 25 EE7 C5 C6 SING Y N 26 EE7 CAK FAM SING N N 27 EE7 CAK FAL SING N N 28 EE7 N3 C2 DOUB Y N 29 EE7 CAT NAS SING N N 30 EE7 FBT CBR SING N N 31 EE7 C6 NAO SING N N 32 EE7 C6 N1 DOUB Y N 33 EE7 CBC CBB SING N N 34 EE7 CBB CAW DOUB Y N 35 EE7 CAY CAX DOUB Y N 36 EE7 CBO NBN SING N N 37 EE7 NAO CAP SING N N 38 EE7 C2 N1 SING Y N 39 EE7 NBK CBL SING N N 40 EE7 CAP CAQ SING N N 41 EE7 CBR CBQ SING N N 42 EE7 CAW CAX SING Y N 43 EE7 CAW CAV SING N N 44 EE7 NAS CAV SING N N 45 EE7 NAS CAR SING N N 46 EE7 CBL CBM SING N N 47 EE7 NBN CBQ SING N N 48 EE7 NBN CBM SING N N 49 EE7 CBQ OBS DOUB N N 50 EE7 CAQ CAR SING N N 51 EE7 C2 H1 SING N N 52 EE7 CAG H2 SING N N 53 EE7 CAJ H3 SING N N 54 EE7 CAJ H4 SING N N 55 EE7 CAP H5 SING N N 56 EE7 CAQ H6 SING N N 57 EE7 CAQ H7 SING N N 58 EE7 CAR H8 SING N N 59 EE7 CAR H9 SING N N 60 EE7 CAT H10 SING N N 61 EE7 CAT H11 SING N N 62 EE7 CAU H12 SING N N 63 EE7 CAU H13 SING N N 64 EE7 CAV H14 SING N N 65 EE7 CAV H15 SING N N 66 EE7 CAX H16 SING N N 67 EE7 CAY H17 SING N N 68 EE7 CBC H18 SING N N 69 EE7 CBC H19 SING N N 70 EE7 CBC H20 SING N N 71 EE7 CBF H21 SING N N 72 EE7 CBI H22 SING N N 73 EE7 CBI H23 SING N N 74 EE7 CBJ H24 SING N N 75 EE7 CBJ H25 SING N N 76 EE7 CBL H26 SING N N 77 EE7 CBL H27 SING N N 78 EE7 CBM H28 SING N N 79 EE7 CBM H29 SING N N 80 EE7 CBO H30 SING N N 81 EE7 CBO H31 SING N N 82 EE7 CBP H32 SING N N 83 EE7 CBP H33 SING N N 84 EE7 CBR H34 SING N N 85 EE7 CBR H35 SING N N 86 EE7 NAO H36 SING N N 87 # 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 EE7 SMILES ACDLabs 12.01 "c56c(c(NC1CCN(CC1)Cc2ccc3c(c2C)cc(n3CCN4CCN(CC4)C(=O)CF)C#N)ncn5)cc(s6)CC(F)(F)F" EE7 InChI InChI 1.03 "InChI=1S/C32H36F4N8OS/c1-21-22(2-3-28-26(21)14-24(18-37)44(28)13-10-41-8-11-43(12-9-41)29(45)17-33)19-42-6-4-23(5-7-42)40-30-27-15-25(16-32(34,35)36)46-31(27)39-20-38-30/h2-3,14-15,20,23H,4-13,16-17,19H2,1H3,(H,38,39,40)" EE7 InChIKey InChI 1.03 LEXHBKLOMBAPDX-UHFFFAOYSA-N EE7 SMILES_CANONICAL CACTVS 3.385 "Cc1c(CN2CCC(CC2)Nc3ncnc4sc(CC(F)(F)F)cc34)ccc5n(CCN6CCN(CC6)C(=O)CF)c(cc15)C#N" EE7 SMILES CACTVS 3.385 "Cc1c(CN2CCC(CC2)Nc3ncnc4sc(CC(F)(F)F)cc34)ccc5n(CCN6CCN(CC6)C(=O)CF)c(cc15)C#N" EE7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1c(ccc2c1cc(n2CCN3CCN(CC3)C(=O)CF)C#N)CN4CCC(CC4)Nc5c6cc(sc6ncn5)CC(F)(F)F" EE7 SMILES "OpenEye OEToolkits" 2.0.6 "Cc1c(ccc2c1cc(n2CCN3CCN(CC3)C(=O)CF)C#N)CN4CCC(CC4)Nc5c6cc(sc6ncn5)CC(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 EE7 "SYSTEMATIC NAME" ACDLabs 12.01 "1-{2-[4-(fluoroacetyl)piperazin-1-yl]ethyl}-4-methyl-5-[(4-{[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino}piperidin-1-yl)methyl]-1H-indole-2-carbonitrile" EE7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "1-[2-[4-(2-fluoranylethanoyl)piperazin-1-yl]ethyl]-4-methyl-5-[[4-[[6-[2,2,2-tris(fluoranyl)ethyl]thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site EE7 "Create component" 2018-01-03 RCSB EE7 "Initial release" 2018-11-28 RCSB #