data_71H # _chem_comp.id 71H _chem_comp.name "~{N}-[2-(diethylamino)ethyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxidanylidene-5~{H}-cyclopenta[d]pyrimidin-1-yl]-~{N}-[[3-[4-(trifluoromethyl)phenyl]-1-bicyclo[1.1.1]pentanyl]methyl]ethanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C35 H38 F4 N4 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-08-11 _chem_comp.pdbx_modified_date 2017-01-26 _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 654.760 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 71H _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 5LP1 _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 71H N1 N1 N 0 1 N N N 27.375 -32.300 3.810 0.182 1.224 0.176 N1 71H 1 71H N3 N2 N 0 1 N N N 23.152 -29.082 1.922 3.500 -3.345 -0.410 N3 71H 2 71H C4 C1 C 0 1 N N N 27.594 -34.307 5.280 1.642 2.961 -0.736 C4 71H 3 71H C5 C2 C 0 1 N N N 27.546 -32.793 5.187 0.342 2.177 -0.926 C5 71H 4 71H C6 C3 C 0 1 N N N 28.610 -32.162 3.044 -0.526 1.625 1.394 C6 71H 5 71H C7 C4 C 0 1 N N N 29.561 -31.045 3.508 -2.016 1.311 1.245 C7 71H 6 71H C8 C5 C 0 1 N N N 30.855 -30.667 2.741 -3.025 1.840 0.196 C8 71H 7 71H C10 C6 C 0 1 N N N 29.212 -29.536 3.492 -2.707 -0.054 1.004 C10 71H 8 71H C13 C7 C 0 1 Y N N 31.280 -27.337 4.863 -6.109 1.171 -0.152 C13 71H 9 71H C15 C8 C 0 1 Y N N 33.506 -26.772 5.601 -8.073 0.004 0.564 C15 71H 10 71H C17 C9 C 0 1 Y N N 33.050 -28.909 4.578 -6.011 -0.285 1.746 C17 71H 11 71H C20 C10 C 0 1 N N N 25.916 -31.536 1.961 1.403 -0.438 -1.191 C20 71H 12 71H C21 C11 C 0 1 N N N 23.488 -31.803 1.540 1.020 -2.853 -1.475 C21 71H 13 71H C22 C12 C 0 1 N N N 23.548 -33.286 1.318 -0.323 -2.856 -2.065 C22 71H 14 71H C24 C13 C 0 1 N N N 21.226 -32.433 1.354 0.369 -5.033 -1.866 C24 71H 15 71H C26 C14 C 0 1 N N N 22.039 -29.885 1.741 2.737 -4.382 -0.793 C26 71H 16 71H C28 C15 C 0 1 N N N 25.039 -26.950 2.410 5.542 -1.710 0.565 C28 71H 17 71H F3 F1 F 0 1 N N N 29.046 -24.129 5.157 9.451 1.866 2.451 F3 71H 18 71H C32 C16 C 0 1 Y N N 28.053 -24.784 4.493 8.512 1.007 1.998 C32 71H 19 71H C31 C17 C 0 1 Y N N 27.181 -25.552 5.215 8.514 0.615 0.670 C31 71H 20 71H C30 C18 C 0 1 Y N N 26.187 -26.229 4.532 7.554 -0.264 0.208 C30 71H 21 71H C33 C19 C 0 1 Y N N 27.973 -24.649 3.131 7.549 0.513 2.863 C33 71H 22 71H C34 C20 C 0 1 Y N N 26.965 -25.326 2.465 6.589 -0.366 2.398 C34 71H 23 71H C29 C21 C 0 1 Y N N 26.067 -26.135 3.150 6.590 -0.752 1.071 C29 71H 24 71H S S1 S 0 1 N N N 25.730 -28.637 2.281 4.105 -0.779 -0.021 S 71H 25 71H C27 C22 C 0 1 N N N 24.333 -29.628 1.952 3.070 -2.107 -0.539 C27 71H 26 71H O1 O1 O 0 1 N N N 20.917 -29.381 1.766 3.146 -5.527 -0.669 O1 71H 27 71H C25 C23 C 0 1 N N N 22.227 -31.325 1.553 1.463 -4.138 -1.342 C25 71H 28 71H C23 C24 C 0 1 N N N 22.088 -33.660 1.059 -0.733 -4.095 -2.305 C23 71H 29 71H N2 N3 N 0 1 N N N 24.578 -30.979 1.804 1.845 -1.829 -1.063 N2 71H 30 71H C19 C25 C 0 1 N N N 26.113 -32.045 3.390 0.681 -0.023 0.065 C19 71H 31 71H O O2 O 0 1 N N N 25.141 -32.197 4.120 0.548 -0.812 0.977 O 71H 32 71H N N4 N 0 1 N N N 27.769 -34.826 6.645 1.803 3.917 -1.840 N 71H 33 71H C2 C26 C 0 1 N N N 28.873 -34.322 7.495 0.760 4.951 -1.797 C2 71H 34 71H C3 C27 C 0 1 N N N 30.226 -34.337 6.824 0.718 5.689 -3.137 C3 71H 35 71H C1 C28 C 0 1 N N N 26.536 -35.203 7.351 3.142 4.519 -1.824 C1 71H 36 71H C C29 C 0 1 N N N 25.726 -34.049 7.855 4.161 3.510 -2.359 C 71H 37 71H C11 C30 C 0 1 N N N 30.343 -30.773 4.808 -3.164 1.547 2.250 C11 71H 38 71H C9 C31 C 0 1 N N N 30.717 -29.603 3.861 -3.924 0.904 1.041 C9 71H 39 71H C12 C32 C 0 1 Y N N 31.705 -28.588 4.429 -5.389 0.588 0.874 C12 71H 40 71H C16 C33 C 0 1 Y N N 33.936 -28.018 5.156 -7.351 -0.584 1.587 C16 71H 41 71H C18 C34 C 0 1 N N N 34.466 -25.810 6.226 -9.537 -0.313 0.398 C18 71H 42 71H F2 F2 F 0 1 N N N 35.175 -25.136 5.317 -9.788 -1.613 0.850 F2 71H 43 71H F1 F3 F 0 1 N N N 33.867 -24.893 6.990 -10.298 0.595 1.142 F1 71H 44 71H F F4 F 0 1 N N N 35.349 -26.413 7.018 -9.884 -0.215 -0.954 F 71H 45 71H C14 C35 C 0 1 Y N N 32.164 -26.444 5.442 -7.452 0.881 -0.305 C14 71H 46 71H H1 H1 H 0 1 N N N 26.651 -34.707 4.878 1.605 3.502 0.210 H1 71H 47 71H H2 H2 H 0 1 N N N 28.434 -34.663 4.666 2.485 2.271 -0.727 H2 71H 48 71H H3 H3 H 0 1 N N N 28.487 -32.388 5.589 0.379 1.636 -1.872 H3 71H 49 71H H4 H4 H 0 1 N N N 26.703 -32.432 5.794 -0.501 2.867 -0.935 H4 71H 50 71H H5 H5 H 0 1 N N N 28.338 -31.961 1.997 -0.123 1.077 2.245 H5 71H 51 71H H6 H6 H 0 1 N N N 29.154 -33.116 3.105 -0.394 2.695 1.555 H6 71H 52 71H H7 H7 H 0 1 N N N 31.704 -31.364 2.808 -3.260 2.902 0.278 H7 71H 53 71H H8 H8 H 0 1 N N N 30.744 -30.324 1.702 -2.845 1.506 -0.826 H8 71H 54 71H H9 H9 H 0 1 N N N 28.950 -29.089 2.522 -2.507 -0.506 0.032 H9 71H 55 71H H10 H10 H 0 1 N N N 28.519 -29.170 4.264 -2.647 -0.754 1.837 H10 71H 56 71H H11 H11 H 0 1 N N N 30.243 -27.058 4.746 -5.624 1.856 -0.831 H11 71H 57 71H H12 H12 H 0 1 N N N 33.408 -29.869 4.237 -5.447 -0.744 2.545 H12 71H 58 71H H13 H13 H 0 1 N N N 26.047 -32.371 1.257 2.270 0.206 -1.341 H13 71H 59 71H H14 H14 H 0 1 N N N 26.662 -30.756 1.747 0.731 -0.347 -2.043 H14 71H 60 71H H15 H15 H 0 1 N N N 24.413 -33.933 1.337 -0.900 -1.968 -2.276 H15 71H 61 71H H16 H16 H 0 1 N N N 20.559 -32.211 0.508 0.730 -5.615 -2.713 H16 71H 62 71H H17 H17 H 0 1 N N N 20.626 -32.586 2.263 0.012 -5.695 -1.077 H17 71H 63 71H H18 H18 H 0 1 N N N 24.867 -26.530 1.408 5.953 -2.298 -0.256 H18 71H 64 71H H19 H19 H 0 1 N N N 24.091 -26.967 2.968 5.239 -2.376 1.372 H19 71H 65 71H H20 H20 H 0 1 N N N 27.266 -25.628 6.289 9.267 0.997 -0.004 H20 71H 66 71H H21 H21 H 0 1 N N N 25.490 -26.843 5.083 7.555 -0.570 -0.828 H21 71H 67 71H H22 H22 H 0 1 N N N 28.677 -24.032 2.592 7.549 0.814 3.900 H22 71H 68 71H H23 H23 H 0 1 N N N 26.875 -25.223 1.394 5.839 -0.752 3.072 H23 71H 69 71H H24 H24 H 0 1 N N N 21.729 -34.623 0.726 -1.682 -4.381 -2.735 H24 71H 70 71H H26 H26 H 0 1 N N N 28.642 -33.286 7.783 -0.207 4.485 -1.609 H26 71H 71 71H H27 H27 H 0 1 N N N 28.928 -34.949 8.397 0.984 5.660 -0.999 H27 71H 72 71H H28 H28 H 0 1 N N N 30.985 -33.949 7.519 1.700 6.112 -3.350 H28 71H 73 71H H29 H29 H 0 1 N N N 30.482 -35.368 6.539 0.445 4.990 -3.928 H29 71H 74 71H H30 H30 H 0 1 N N N 30.196 -33.705 5.924 -0.020 6.490 -3.088 H30 71H 75 71H H31 H31 H 0 1 N N N 25.909 -35.785 6.659 3.148 5.409 -2.454 H31 71H 76 71H H32 H32 H 0 1 N N N 26.812 -35.830 8.212 3.405 4.794 -0.803 H32 71H 77 71H H33 H33 H 0 1 N N N 24.828 -34.426 8.366 4.250 2.678 -1.659 H33 71H 78 71H H34 H34 H 0 1 N N N 26.329 -33.459 8.561 3.829 3.136 -3.327 H34 71H 79 71H H35 H35 H 0 1 N N N 25.426 -33.414 7.008 5.130 3.996 -2.469 H35 71H 80 71H H36 H36 H 0 1 N N N 29.758 -30.527 5.706 -3.127 0.926 3.145 H36 71H 81 71H H37 H37 H 0 1 N N N 31.141 -31.481 5.073 -3.391 2.594 2.451 H37 71H 82 71H H38 H38 H 0 1 N N N 34.975 -28.293 5.263 -7.834 -1.276 2.260 H38 71H 83 71H H39 H39 H 0 1 N N N 31.807 -25.480 5.775 -8.016 1.340 -1.103 H39 71H 84 # 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 71H C23 C22 DOUB N N 1 71H C23 C24 SING N N 2 71H C22 C21 SING N N 3 71H C24 C25 SING N N 4 71H C21 C25 DOUB N N 5 71H C21 N2 SING N N 6 71H C25 C26 SING N N 7 71H C26 O1 DOUB N N 8 71H C26 N3 SING N N 9 71H N2 C27 SING N N 10 71H N2 C20 SING N N 11 71H N3 C27 DOUB N N 12 71H C27 S SING N N 13 71H C20 C19 SING N N 14 71H S C28 SING N N 15 71H C28 C29 SING N N 16 71H C34 C33 DOUB Y N 17 71H C34 C29 SING Y N 18 71H C8 C7 SING N N 19 71H C8 C9 SING N N 20 71H C6 C7 SING N N 21 71H C6 N1 SING N N 22 71H C33 C32 SING Y N 23 71H C29 C30 DOUB Y N 24 71H C19 N1 SING N N 25 71H C19 O DOUB N N 26 71H C10 C7 SING N N 27 71H C10 C9 SING N N 28 71H C7 C11 SING N N 29 71H N1 C5 SING N N 30 71H C9 C12 SING N N 31 71H C9 C11 SING N N 32 71H C12 C17 DOUB Y N 33 71H C12 C13 SING Y N 34 71H C32 F3 SING N N 35 71H C32 C31 DOUB Y N 36 71H C30 C31 SING Y N 37 71H C17 C16 SING Y N 38 71H C13 C14 DOUB Y N 39 71H C16 C15 DOUB Y N 40 71H C5 C4 SING N N 41 71H C4 N SING N N 42 71H F2 C18 SING N N 43 71H C14 C15 SING Y N 44 71H C15 C18 SING N N 45 71H C18 F1 SING N N 46 71H C18 F SING N N 47 71H N C1 SING N N 48 71H N C2 SING N N 49 71H C3 C2 SING N N 50 71H C1 C SING N N 51 71H C4 H1 SING N N 52 71H C4 H2 SING N N 53 71H C5 H3 SING N N 54 71H C5 H4 SING N N 55 71H C6 H5 SING N N 56 71H C6 H6 SING N N 57 71H C8 H7 SING N N 58 71H C8 H8 SING N N 59 71H C10 H9 SING N N 60 71H C10 H10 SING N N 61 71H C13 H11 SING N N 62 71H C17 H12 SING N N 63 71H C20 H13 SING N N 64 71H C20 H14 SING N N 65 71H C22 H15 SING N N 66 71H C24 H16 SING N N 67 71H C24 H17 SING N N 68 71H C28 H18 SING N N 69 71H C28 H19 SING N N 70 71H C31 H20 SING N N 71 71H C30 H21 SING N N 72 71H C33 H22 SING N N 73 71H C34 H23 SING N N 74 71H C23 H24 SING N N 75 71H C2 H26 SING N N 76 71H C2 H27 SING N N 77 71H C3 H28 SING N N 78 71H C3 H29 SING N N 79 71H C3 H30 SING N N 80 71H C1 H31 SING N N 81 71H C1 H32 SING N N 82 71H C H33 SING N N 83 71H C H34 SING N N 84 71H C H35 SING N N 85 71H C11 H36 SING N N 86 71H C11 H37 SING N N 87 71H C16 H38 SING N N 88 71H C14 H39 SING N N 89 # 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 71H InChI InChI 1.03 "InChI=1S/C35H38F4N4O2S/c1-3-41(4-2)16-17-42(23-33-20-34(21-33,22-33)25-10-12-26(13-11-25)35(37,38)39)30(44)18-43-29-7-5-6-28(29)31(45)40-32(43)46-19-24-8-14-27(36)15-9-24/h5,7-15H,3-4,6,16-23H2,1-2H3/t33-,34+" 71H InChIKey InChI 1.03 SHVFOCPBEIJQSO-AQOUDTPCSA-N 71H SMILES_CANONICAL CACTVS 3.385 "CCN(CC)CCN(CC12CC(C1)(C2)c3ccc(cc3)C(F)(F)F)C(=O)CN4C(=NC(=O)C5=C4C=CC5)SCc6ccc(F)cc6" 71H SMILES CACTVS 3.385 "CCN(CC)CCN(CC12CC(C1)(C2)c3ccc(cc3)C(F)(F)F)C(=O)CN4C(=NC(=O)C5=C4C=CC5)SCc6ccc(F)cc6" 71H SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "CCN(CC)CCN(CC12CC(C1)(C2)c3ccc(cc3)C(F)(F)F)C(=O)CN4C5=C(CC=C5)C(=O)N=C4SCc6ccc(cc6)F" 71H SMILES "OpenEye OEToolkits" 2.0.5 "CCN(CC)CCN(CC12CC(C1)(C2)c3ccc(cc3)C(F)(F)F)C(=O)CN4C5=C(CC=C5)C(=O)N=C4SCc6ccc(cc6)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 71H "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 "~{N}-[2-(diethylamino)ethyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxidanylidene-5~{H}-cyclopenta[d]pyrimidin-1-yl]-~{N}-[[3-[4-(trifluoromethyl)phenyl]-1-bicyclo[1.1.1]pentanyl]methyl]ethanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 71H "Create component" 2016-08-11 EBI 71H "Initial release" 2017-02-01 RCSB #