data_7KS # _chem_comp.id 7KS _chem_comp.name "(5R,11R)-11-[(1-amino-4-fluoroisoquinolin-6-yl)amino]-16-(cyclopropylsulfonyl)-7-(2,2-difluoroethoxy)-5,13-dimethyl-2,13-diazatricyclo[13.3.1.1~6,10~]icosa-1(19),6(20),7,9,15,17-hexaene-3,12-dione" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C34 H34 F3 N5 O5 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-11-06 _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 681.724 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7KS _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 5TQG _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 7KS C13 C1 C 0 1 Y N N 3.607 38.606 21.955 -3.184 -3.503 0.575 C13 7KS 1 7KS C18 C2 C 0 1 N N N 8.044 39.506 19.465 1.588 -4.551 -1.482 C18 7KS 2 7KS C16 C3 C 0 1 Y N N 5.713 40.082 20.898 -0.690 -4.682 0.186 C16 7KS 3 7KS C19 C4 C 0 1 N N N 9.131 38.908 20.300 2.976 -4.980 -1.963 C19 7KS 4 7KS C20 C5 C 0 1 N N N 9.478 39.712 19.095 2.800 -3.655 -1.217 C20 7KS 5 7KS C23 C6 C 0 1 N N N 6.272 40.232 25.632 0.114 -1.458 -1.539 C23 7KS 6 7KS C24 C7 C 0 1 N N R 2.731 35.309 24.615 -4.196 0.801 0.607 C24 7KS 7 7KS C11 C8 C 0 1 Y N N 4.635 39.721 20.095 -1.847 -5.420 0.000 C11 7KS 8 7KS C12 C9 C 0 1 Y N N 3.590 38.983 20.620 -3.083 -4.844 0.185 C12 7KS 9 7KS C34 C10 C 0 1 Y N N 8.378 35.805 28.098 3.820 2.914 0.798 C34 7KS 10 7KS C27 C11 C 0 1 N N N 1.640 36.282 24.131 -3.675 -0.614 0.860 C27 7KS 11 7KS C33 C12 C 0 1 Y N N 8.841 34.987 29.153 5.194 2.858 0.539 C33 7KS 12 7KS C1 C13 C 0 1 N N R 7.231 37.390 25.864 0.693 1.163 -0.292 C1 7KS 13 7KS C2 C14 C 0 1 Y N N 5.785 37.062 26.209 -0.677 1.783 -0.342 C2 7KS 14 7KS C3 C15 C 0 1 Y N N 4.977 36.363 25.309 -1.762 1.082 0.154 C3 7KS 15 7KS C4 C16 C 0 1 Y N N 3.673 35.968 25.633 -3.036 1.618 0.087 C4 7KS 16 7KS C5 C17 C 0 1 Y N N 3.212 36.268 26.926 -3.224 2.880 -0.450 C5 7KS 17 7KS C6 C18 C 0 1 Y N N 4.008 36.979 27.829 -2.131 3.597 -0.921 C6 7KS 18 7KS C7 C19 C 0 1 Y N N 5.275 37.376 27.459 -0.863 3.046 -0.872 C7 7KS 19 7KS C8 C20 C 0 1 N N N 6.860 40.151 23.204 0.459 -2.518 0.764 C8 7KS 20 7KS N9 N1 N 0 1 N N N 6.837 39.471 24.517 0.403 -1.326 -0.109 N9 7KS 21 7KS C10 C21 C 0 1 Y N N 5.745 39.741 22.265 -0.775 -3.360 0.576 C10 7KS 22 7KS C14 C22 C 0 1 Y N N 4.667 39.005 22.765 -2.021 -2.793 0.799 C14 7KS 23 7KS N15 N2 N 0 1 N N N 2.616 37.732 22.462 -4.472 -2.972 0.717 N15 7KS 24 7KS S17 S1 S 0 1 N N N 7.048 40.887 20.025 0.879 -5.441 -0.069 S17 7KS 25 7KS O21 O1 O 0 1 N N N 6.500 41.530 18.860 0.567 -6.780 -0.429 O21 7KS 26 7KS O22 O2 O 0 1 N N N 7.842 41.675 20.929 1.605 -5.152 1.117 O22 7KS 27 7KS C25 C23 C 0 1 N N N 2.186 37.639 23.740 -4.744 -1.657 0.832 C25 7KS 28 7KS O26 O3 O 0 1 N N N 2.295 38.550 24.564 -5.908 -1.319 0.906 O26 7KS 29 7KS N28 N3 N 0 1 N N N 8.022 36.177 25.735 1.602 2.090 0.399 N28 7KS 30 7KS C29 C24 C 0 1 Y N N 8.513 35.407 26.783 2.973 2.041 0.146 C29 7KS 31 7KS C30 C25 C 0 1 Y N N 9.143 34.203 26.479 3.475 1.107 -0.767 C30 7KS 32 7KS C31 C26 C 0 1 Y N N 9.574 33.370 27.468 4.808 1.036 -1.034 C31 7KS 33 7KS C32 C27 C 0 1 Y N N 9.446 33.726 28.837 5.694 1.912 -0.392 C32 7KS 34 7KS C35 C28 C 0 1 Y N N 9.919 32.913 29.938 7.085 1.877 -0.636 C35 7KS 35 7KS N36 N4 N 0 1 Y N N 9.814 33.316 31.222 7.881 2.721 -0.008 N36 7KS 36 7KS C37 C29 C 0 1 Y N N 9.237 34.489 31.502 7.433 3.620 0.859 C37 7KS 37 7KS C38 C30 C 0 1 Y N N 8.739 35.359 30.518 6.113 3.718 1.177 C38 7KS 38 7KS N39 N5 N 0 1 N N N 10.448 31.688 29.748 7.611 0.959 -1.531 N39 7KS 39 7KS C40 C31 C 0 1 N N N 7.269 38.189 24.556 0.643 -0.128 0.481 C40 7KS 40 7KS O41 O4 O 0 1 N N N 7.725 37.651 23.563 0.824 -0.089 1.687 O41 7KS 41 7KS O42 O5 O 0 1 N N N 1.967 35.784 27.241 -4.467 3.424 -0.525 O42 7KS 42 7KS F43 F1 F 0 1 N N N 8.138 36.536 30.857 5.687 4.637 2.072 F43 7KS 43 7KS C44 C32 C 0 1 N N N 1.563 35.844 28.616 -4.569 4.732 -1.093 C44 7KS 44 7KS C45 C33 C 0 1 N N N 0.205 35.136 28.698 -6.034 5.175 -1.093 C45 7KS 45 7KS F46 F2 F 0 1 N N N -0.679 35.717 27.844 -6.793 4.276 -1.850 F46 7KS 46 7KS F47 F3 F 0 1 N N N -0.314 35.395 29.928 -6.514 5.198 0.221 F47 7KS 47 7KS C48 C34 C 0 1 N N N 3.416 34.640 23.405 -4.696 1.407 1.921 C48 7KS 48 7KS H59 H1 H 0 1 N N N 7.468 38.812 18.836 0.873 -4.221 -2.236 H59 7KS 49 7KS H61 H2 H 0 1 N N N 9.289 37.819 20.299 3.463 -5.797 -1.430 H61 7KS 50 7KS H60 H3 H 0 1 N N N 9.335 39.307 21.305 3.174 -4.932 -3.034 H60 7KS 51 7KS H63 H4 H 0 1 N N N 9.892 39.217 18.205 2.883 -2.736 -1.797 H63 7KS 52 7KS H62 H5 H 0 1 N N N 9.938 40.704 19.210 3.171 -3.601 -0.194 H62 7KS 53 7KS H64 H6 H 0 1 N N N 6.310 39.624 26.548 -0.962 -1.396 -1.700 H64 7KS 54 7KS H66 H7 H 0 1 N N N 6.854 41.154 25.779 0.610 -0.655 -2.085 H66 7KS 55 7KS H65 H8 H 0 1 N N N 5.227 40.490 25.407 0.480 -2.420 -1.896 H65 7KS 56 7KS H67 H9 H 0 1 N N N 2.208 34.505 25.154 -4.993 0.782 -0.130 H67 7KS 57 7KS H55 H10 H 0 1 N N N 4.615 40.019 19.057 -1.773 -6.461 -0.286 H55 7KS 58 7KS H56 H11 H 0 1 N N N 2.760 38.700 19.990 -3.982 -5.422 0.027 H56 7KS 59 7KS H73 H12 H 0 1 N N N 7.913 36.753 28.323 3.427 3.629 1.505 H73 7KS 60 7KS H68 H13 H 0 1 N N N 0.909 36.419 24.941 -2.957 -0.849 0.062 H68 7KS 61 7KS H69 H14 H 0 1 N N N 1.140 35.840 23.256 -3.166 -0.635 1.824 H69 7KS 62 7KS H49 H15 H 0 1 N N N 7.649 38.016 26.666 1.062 0.999 -1.300 H49 7KS 63 7KS H50 H16 H 0 1 N N N 5.370 36.120 24.333 -1.601 0.120 0.615 H50 7KS 64 7KS H51 H17 H 0 1 N N N 3.631 37.216 28.813 -2.273 4.587 -1.330 H51 7KS 65 7KS H52 H18 H 0 1 N N N 5.880 37.940 28.154 -0.021 3.605 -1.251 H52 7KS 66 7KS H53 H19 H 0 1 N N N 7.820 39.925 22.717 1.347 -3.098 0.513 H53 7KS 67 7KS H54 H20 H 0 1 N N N 6.783 41.235 23.377 0.524 -2.202 1.806 H54 7KS 68 7KS H57 H21 H 0 1 N N N 4.656 38.738 23.811 -2.039 -1.793 1.200 H57 7KS 69 7KS H58 H22 H 0 1 N N N 2.187 37.115 21.802 -5.228 -3.595 0.735 H58 7KS 70 7KS H70 H23 H 0 1 N N N 7.459 35.553 25.193 1.248 2.735 1.031 H70 7KS 71 7KS H71 H24 H 0 1 N N N 9.292 33.926 25.446 2.796 0.433 -1.268 H71 7KS 72 7KS H72 H25 H 0 1 N N N 10.021 32.422 27.206 5.181 0.310 -1.742 H72 7KS 73 7KS H74 H26 H 0 1 N N N 9.149 34.783 32.538 8.138 4.282 1.339 H74 7KS 74 7KS H76 H27 H 0 1 N N N 10.677 31.282 30.633 7.024 0.339 -1.991 H76 7KS 75 7KS H75 H28 H 0 1 N N N 9.784 31.108 29.277 8.566 0.937 -1.697 H75 7KS 76 7KS H78 H29 H 0 1 N N N 2.299 35.330 29.252 -3.978 5.432 -0.502 H78 7KS 77 7KS H77 H30 H 0 1 N N N 1.467 36.891 28.939 -4.195 4.713 -2.116 H77 7KS 78 7KS H79 H31 H 0 1 N N N 0.331 34.060 28.510 -6.112 6.172 -1.526 H79 7KS 79 7KS H80 H32 H 0 1 N N N 4.193 33.947 23.760 -5.022 2.432 1.747 H80 7KS 80 7KS H81 H33 H 0 1 N N N 2.668 34.084 22.822 -5.533 0.818 2.297 H81 7KS 81 7KS H82 H34 H 0 1 N N N 3.875 35.412 22.771 -3.889 1.401 2.653 H82 7KS 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 7KS O21 S17 DOUB N N 1 7KS C20 C18 SING N N 2 7KS C20 C19 SING N N 3 7KS C18 S17 SING N N 4 7KS C18 C19 SING N N 5 7KS S17 C16 SING N N 6 7KS S17 O22 DOUB N N 7 7KS C11 C12 DOUB Y N 8 7KS C11 C16 SING Y N 9 7KS C12 C13 SING Y N 10 7KS C16 C10 DOUB Y N 11 7KS C13 N15 SING N N 12 7KS C13 C14 DOUB Y N 13 7KS C10 C14 SING Y N 14 7KS C10 C8 SING N N 15 7KS N15 C25 SING N N 16 7KS C8 N9 SING N N 17 7KS C48 C24 SING N N 18 7KS O41 C40 DOUB N N 19 7KS C25 C27 SING N N 20 7KS C25 O26 DOUB N N 21 7KS C27 C24 SING N N 22 7KS N9 C40 SING N N 23 7KS N9 C23 SING N N 24 7KS C40 C1 SING N N 25 7KS C24 C4 SING N N 26 7KS C3 C4 DOUB Y N 27 7KS C3 C2 SING Y N 28 7KS C4 C5 SING Y N 29 7KS N28 C1 SING N N 30 7KS N28 C29 SING N N 31 7KS C1 C2 SING N N 32 7KS C2 C7 DOUB Y N 33 7KS C30 C29 DOUB Y N 34 7KS C30 C31 SING Y N 35 7KS C29 C34 SING Y N 36 7KS C5 O42 SING N N 37 7KS C5 C6 DOUB Y N 38 7KS O42 C44 SING N N 39 7KS C7 C6 SING Y N 40 7KS C31 C32 DOUB Y N 41 7KS F46 C45 SING N N 42 7KS C34 C33 DOUB Y N 43 7KS C44 C45 SING N N 44 7KS C45 F47 SING N N 45 7KS C32 C33 SING Y N 46 7KS C32 C35 SING Y N 47 7KS C33 C38 SING Y N 48 7KS N39 C35 SING N N 49 7KS C35 N36 DOUB Y N 50 7KS C38 F43 SING N N 51 7KS C38 C37 DOUB Y N 52 7KS N36 C37 SING Y N 53 7KS C18 H59 SING N N 54 7KS C19 H61 SING N N 55 7KS C19 H60 SING N N 56 7KS C20 H63 SING N N 57 7KS C20 H62 SING N N 58 7KS C23 H64 SING N N 59 7KS C23 H66 SING N N 60 7KS C23 H65 SING N N 61 7KS C24 H67 SING N N 62 7KS C11 H55 SING N N 63 7KS C12 H56 SING N N 64 7KS C34 H73 SING N N 65 7KS C27 H68 SING N N 66 7KS C27 H69 SING N N 67 7KS C1 H49 SING N N 68 7KS C3 H50 SING N N 69 7KS C6 H51 SING N N 70 7KS C7 H52 SING N N 71 7KS C8 H53 SING N N 72 7KS C8 H54 SING N N 73 7KS C14 H57 SING N N 74 7KS N15 H58 SING N N 75 7KS N28 H70 SING N N 76 7KS C30 H71 SING N N 77 7KS C31 H72 SING N N 78 7KS C37 H74 SING N N 79 7KS N39 H76 SING N N 80 7KS N39 H75 SING N N 81 7KS C44 H78 SING N N 82 7KS C44 H77 SING N N 83 7KS C45 H79 SING N N 84 7KS C48 H80 SING N N 85 7KS C48 H81 SING N N 86 7KS C48 H82 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 7KS SMILES ACDLabs 12.01 "c53NC(CC(c6cc(C(Nc2cc1c(cnc(c1cc2)N)F)C(N(C)Cc(c(cc3)S(C4CC4)(=O)=O)c5)=O)ccc6OCC(F)F)C)=O" 7KS InChI InChI 1.03 ;InChI=1S/C34H34F3N5O5S/c1-18-11-31(43)40-21-5-10-29(48(45,46)23-6-7-23)20(12-21)16-42(2)34(44)32(19-3-9-28(25(18)13-19)47-17-30(36)37)41-22-4-8-24-26(14-22)27(35)15-39-33(24)38/h3-5,8-10,12-15,18,23,30,32,41H,6-7,11,16-17H2,1-2H3,(H2,38,39)(H,40,43)/t18-,32-/m1/s1 ; 7KS InChIKey InChI 1.03 UWAQLEGUXYPPDC-ZUQCGGBESA-N 7KS SMILES_CANONICAL CACTVS 3.385 "C[C@@H]1CC(=O)Nc2ccc(c(CN(C)C(=O)[C@H](Nc3ccc4c(N)ncc(F)c4c3)c5ccc(OCC(F)F)c1c5)c2)[S](=O)(=O)C6CC6" 7KS SMILES CACTVS 3.385 "C[CH]1CC(=O)Nc2ccc(c(CN(C)C(=O)[CH](Nc3ccc4c(N)ncc(F)c4c3)c5ccc(OCC(F)F)c1c5)c2)[S](=O)(=O)C6CC6" 7KS SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@@H]1CC(=O)Nc2ccc(c(c2)CN(C(=O)[C@@H](c3ccc(c1c3)OCC(F)F)Nc4ccc5c(c4)c(cnc5N)F)C)S(=O)(=O)C6CC6" 7KS SMILES "OpenEye OEToolkits" 2.0.6 "CC1CC(=O)Nc2ccc(c(c2)CN(C(=O)C(c3ccc(c1c3)OCC(F)F)Nc4ccc5c(c4)c(cnc5N)F)C)S(=O)(=O)C6CC6" # 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 7KS "SYSTEMATIC NAME" ACDLabs 12.01 "(5R,11R)-11-[(1-amino-4-fluoroisoquinolin-6-yl)amino]-16-(cyclopropylsulfonyl)-7-(2,2-difluoroethoxy)-5,13-dimethyl-2,13-diazatricyclo[13.3.1.1~6,10~]icosa-1(19),6(20),7,9,15,17-hexaene-3,12-dione" 7KS "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(5~{R},11~{R})-11-[(1-azanyl-4-fluoranyl-isoquinolin-6-yl)amino]-7-[2,2-bis(fluoranyl)ethoxy]-16-cyclopropylsulfonyl-5,13-dimethyl-2,13-diazatricyclo[13.3.1.1^{6,10}]icosa-1(19),6(20),7,9,15,17-hexaene-3,12-dione" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 7KS "Create component" 2016-11-06 RCSB 7KS "Initial release" 2017-02-01 RCSB #