data_2KF # _chem_comp.id 2KF _chem_comp.name "(2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-[3-ethoxy-4-(propan-2-yloxy)phenyl]-N-[2-(propan-2-ylsulfonyl)benzyl]ethanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C32 H38 N4 O5 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-11-18 _chem_comp.pdbx_modified_date 2014-01-03 _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 590.733 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2KF _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 4NGA _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 2KF C13 C13 C 0 1 Y N N 5.816 36.836 25.910 -0.609 0.961 -0.526 C13 2KF 1 2KF C18 C18 C 0 1 Y N N 3.745 35.824 25.227 -0.240 2.830 0.930 C18 2KF 2 2KF C17 C17 C 0 1 Y N N 5.109 36.075 25.004 -0.201 1.465 0.696 C17 2KF 3 2KF C19 C19 C 0 1 Y N N 3.091 36.357 26.399 -0.691 3.691 -0.067 C19 2KF 4 2KF C20 C20 C 0 1 Y N N 3.852 37.138 27.330 -1.098 3.180 -1.288 C20 2KF 5 2KF C21 C21 C 0 1 Y N N 5.199 37.362 27.080 -1.056 1.816 -1.515 C21 2KF 6 2KF C24 C24 C 0 1 N N N 0.968 36.357 27.711 -1.118 5.862 -0.938 C24 2KF 7 2KF C12 C12 C 0 1 N N R 7.271 37.147 25.623 -0.559 -0.523 -0.781 C12 2KF 8 2KF C34 C34 C 0 1 Y N N 4.891 39.453 20.073 5.989 -0.943 0.578 C34 2KF 9 2KF C27 C27 C 0 1 N N N 3.729 34.311 23.340 0.610 2.385 3.105 C27 2KF 10 2KF C33 C33 C 0 1 Y N N 3.784 38.777 20.602 6.565 0.291 0.346 C33 2KF 11 2KF C1 C1 C 0 1 Y N N 9.005 34.603 31.418 -7.532 -2.541 -0.842 C1 2KF 12 2KF N2 N2 N 0 1 Y N N 9.606 33.379 31.253 -7.548 -2.440 0.481 N2 2KF 13 2KF C3 C3 C 0 1 Y N N 9.773 32.893 29.956 -6.489 -2.081 1.181 C3 2KF 14 2KF C4 C4 C 0 1 Y N N 9.340 33.624 28.791 -5.276 -1.789 0.518 C4 2KF 15 2KF C5 C5 C 0 1 Y N N 8.708 34.902 29.034 -5.238 -1.891 -0.896 C5 2KF 16 2KF C6 C6 C 0 1 Y N N 8.547 35.382 30.367 -6.411 -2.286 -1.569 C6 2KF 17 2KF C7 C7 C 0 1 Y N N 9.558 33.174 27.444 -4.126 -1.398 1.217 C7 2KF 18 2KF C8 C8 C 0 1 Y N N 9.175 33.968 26.394 -2.982 -1.121 0.533 C8 2KF 19 2KF C9 C9 C 0 1 Y N N 8.505 35.245 26.644 -2.934 -1.220 -0.862 C9 2KF 20 2KF C10 C10 C 0 1 Y N N 8.279 35.691 27.950 -4.049 -1.607 -1.578 C10 2KF 21 2KF N11 N11 N 0 1 N N N 8.106 35.954 25.519 -1.748 -0.929 -1.535 N11 2KF 22 2KF C14 C14 C 0 1 N N N 7.411 37.961 24.360 0.677 -0.855 -1.576 C14 2KF 23 2KF O15 O15 O 0 1 N N N 7.846 37.494 23.288 0.575 -1.379 -2.665 O15 2KF 24 2KF N16 N16 N 0 1 N N N 6.985 39.288 24.512 1.896 -0.570 -1.077 N16 2KF 25 2KF O22 O22 O 0 1 N N N 3.000 35.052 24.332 0.160 3.327 2.131 O22 2KF 26 2KF O23 O23 O 0 1 N N N 1.737 36.031 26.525 -0.732 5.032 0.159 O23 2KF 27 2KF C25 C25 C 0 1 N N N -0.454 36.305 27.279 -1.675 7.184 -0.406 C25 2KF 28 2KF C26 C26 C 0 1 N N N 1.254 35.416 28.858 0.100 6.141 -1.821 C26 2KF 29 2KF C28 C28 C 0 1 N N N 2.788 33.423 22.684 1.016 3.125 4.381 C28 2KF 30 2KF C29 C29 C 0 1 N N N 6.898 40.170 23.347 3.098 -0.892 -1.850 C29 2KF 31 2KF C30 C30 C 0 1 Y N N 5.840 39.706 22.318 4.321 -0.475 -1.075 C30 2KF 32 2KF C31 C31 C 0 1 Y N N 4.713 39.029 22.838 4.898 0.760 -1.307 C31 2KF 33 2KF C32 C32 C 0 1 Y N N 3.695 38.567 22.004 6.020 1.143 -0.597 C32 2KF 34 2KF C35 C35 C 0 1 Y N N 5.958 39.945 20.885 4.866 -1.326 -0.133 C35 2KF 35 2KF S36 S36 S 0 1 N N N 7.195 40.783 20.089 4.131 -2.901 0.162 S36 2KF 36 2KF O37 O37 O 0 1 N N N 6.644 41.390 18.931 3.937 -3.445 -1.137 O37 2KF 37 2KF O38 O38 O 0 1 N N N 7.891 41.650 20.965 5.003 -3.525 1.094 O38 2KF 38 2KF C39 C39 C 0 1 N N N 8.326 39.539 19.470 2.537 -2.518 0.937 C39 2KF 39 2KF C40 C40 C 0 1 N N N 8.725 38.420 20.408 1.859 -3.817 1.378 C40 2KF 40 2KF C41 C41 C 0 1 N N N 9.615 40.186 19.032 2.765 -1.622 2.157 C41 2KF 41 2KF N42 N42 N 0 1 N N N 10.406 31.666 29.830 -6.565 -1.992 2.561 N42 2KF 42 2KF H1 H1 H 0 1 N N N 5.600 35.675 24.129 0.148 0.795 1.467 H1 2KF 43 2KF H2 H2 H 0 1 N N N 3.384 37.546 28.213 -1.449 3.846 -2.062 H2 2KF 44 2KF H3 H3 H 0 1 N N N 5.784 37.941 27.780 -1.374 1.419 -2.468 H3 2KF 45 2KF H4 H4 H 0 1 N N N 1.206 37.382 28.031 -1.884 5.356 -1.526 H4 2KF 46 2KF H5 H5 H 0 1 N N N 7.649 37.759 26.456 -0.533 -1.055 0.170 H5 2KF 47 2KF H6 H6 H 0 1 N N N 4.940 39.609 19.005 6.417 -1.610 1.311 H6 2KF 48 2KF H7 H7 H 0 1 N N N 4.527 33.725 23.819 -0.193 1.684 3.332 H7 2KF 49 2KF H8 H8 H 0 1 N N N 4.171 35.000 22.605 1.469 1.839 2.714 H8 2KF 50 2KF H9 H9 H 0 1 N N N 3.003 38.418 19.948 7.442 0.590 0.902 H9 2KF 51 2KF H10 H10 H 0 1 N N N 8.882 34.979 32.423 -8.434 -2.839 -1.356 H10 2KF 52 2KF H11 H11 H 0 1 N N N 8.076 36.336 30.554 -6.423 -2.376 -2.646 H11 2KF 53 2KF H12 H12 H 0 1 N N N 10.021 32.216 27.260 -4.147 -1.318 2.293 H12 2KF 54 2KF H13 H13 H 0 1 N N N 9.368 33.650 25.380 -2.099 -0.816 1.076 H13 2KF 55 2KF H14 H14 H 0 1 N N N 7.780 36.632 28.125 -4.007 -1.681 -2.655 H14 2KF 56 2KF H15 H15 H 0 1 N N N 7.605 35.309 24.943 -1.710 -0.996 -2.502 H15 2KF 57 2KF H16 H16 H 0 1 N N N 6.740 39.633 25.418 1.978 -0.150 -0.206 H16 2KF 58 2KF H17 H17 H 0 1 N N N -1.106 36.543 28.132 -1.969 7.818 -1.242 H17 2KF 59 2KF H18 H18 H 0 1 N N N -0.620 37.037 26.475 -2.543 6.986 0.223 H18 2KF 60 2KF H19 H19 H 0 1 N N N -0.688 35.296 26.910 -0.909 7.691 0.182 H19 2KF 61 2KF H20 H20 H 0 1 N N N 0.648 35.705 29.730 0.866 6.647 -1.233 H20 2KF 62 2KF H21 H21 H 0 1 N N N 1.001 34.388 28.560 0.497 5.199 -2.200 H21 2KF 63 2KF H22 H22 H 0 1 N N N 2.321 35.470 29.119 -0.194 6.774 -2.657 H22 2KF 64 2KF H23 H23 H 0 1 N N N 3.312 32.837 21.915 0.157 3.671 4.773 H23 2KF 65 2KF H24 H24 H 0 1 N N N 2.347 32.742 23.427 1.360 2.406 5.125 H24 2KF 66 2KF H25 H25 H 0 1 N N N 1.991 34.017 22.213 1.819 3.826 4.155 H25 2KF 67 2KF H26 H26 H 0 1 N N N 7.880 40.196 22.853 3.134 -1.966 -2.035 H26 2KF 68 2KF H27 H27 H 0 1 N N N 6.633 41.181 23.691 3.072 -0.361 -2.802 H27 2KF 69 2KF H28 H28 H 0 1 N N N 4.639 38.866 23.903 4.472 1.425 -2.044 H28 2KF 70 2KF H29 H29 H 0 1 N N N 2.843 38.052 22.422 6.471 2.107 -0.778 H29 2KF 71 2KF H30 H30 H 0 1 N N N 7.833 39.101 18.589 1.899 -2.000 0.221 H30 2KF 72 2KF H31 H31 H 0 1 N N N 7.823 37.903 20.767 2.497 -4.334 2.094 H31 2KF 73 2KF H32 H32 H 0 1 N N N 9.369 37.706 19.874 0.901 -3.587 1.844 H32 2KF 74 2KF H33 H33 H 0 1 N N N 9.273 38.838 21.265 1.697 -4.455 0.509 H33 2KF 75 2KF H34 H34 H 0 1 N N N 10.303 39.415 18.654 3.247 -0.697 1.843 H34 2KF 76 2KF H35 H35 H 0 1 N N N 9.407 40.915 18.235 1.807 -1.393 2.623 H35 2KF 77 2KF H36 H36 H 0 1 N N N 10.076 40.701 19.888 3.402 -2.140 2.873 H36 2KF 78 2KF H37 H37 H 0 1 N N N 10.648 31.320 30.737 -7.398 -2.193 3.014 H37 2KF 79 2KF H38 H38 H 0 1 N N N 9.791 31.019 29.380 -5.785 -1.729 3.074 H38 2KF 80 # 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 2KF O37 S36 DOUB N N 1 2KF C41 C39 SING N N 2 2KF C39 S36 SING N N 3 2KF C39 C40 SING N N 4 2KF C34 C33 DOUB Y N 5 2KF C34 C35 SING Y N 6 2KF S36 C35 SING N N 7 2KF S36 O38 DOUB N N 8 2KF C33 C32 SING Y N 9 2KF C35 C30 DOUB Y N 10 2KF C32 C31 DOUB Y N 11 2KF C30 C31 SING Y N 12 2KF C30 C29 SING N N 13 2KF C28 C27 SING N N 14 2KF O15 C14 DOUB N N 15 2KF C27 O22 SING N N 16 2KF C29 N16 SING N N 17 2KF O22 C18 SING N N 18 2KF C14 N16 SING N N 19 2KF C14 C12 SING N N 20 2KF C17 C18 DOUB Y N 21 2KF C17 C13 SING Y N 22 2KF C18 C19 SING Y N 23 2KF N11 C12 SING N N 24 2KF N11 C9 SING N N 25 2KF C12 C13 SING N N 26 2KF C13 C21 DOUB Y N 27 2KF C8 C9 DOUB Y N 28 2KF C8 C7 SING Y N 29 2KF C19 O23 SING N N 30 2KF C19 C20 DOUB Y N 31 2KF O23 C24 SING N N 32 2KF C9 C10 SING Y N 33 2KF C21 C20 SING Y N 34 2KF C25 C24 SING N N 35 2KF C7 C4 DOUB Y N 36 2KF C24 C26 SING N N 37 2KF C10 C5 DOUB Y N 38 2KF C4 C5 SING Y N 39 2KF C4 C3 SING Y N 40 2KF C5 C6 SING Y N 41 2KF N42 C3 SING N N 42 2KF C3 N2 DOUB Y N 43 2KF C6 C1 DOUB Y N 44 2KF N2 C1 SING Y N 45 2KF C17 H1 SING N N 46 2KF C20 H2 SING N N 47 2KF C21 H3 SING N N 48 2KF C24 H4 SING N N 49 2KF C12 H5 SING N N 50 2KF C34 H6 SING N N 51 2KF C27 H7 SING N N 52 2KF C27 H8 SING N N 53 2KF C33 H9 SING N N 54 2KF C1 H10 SING N N 55 2KF C6 H11 SING N N 56 2KF C7 H12 SING N N 57 2KF C8 H13 SING N N 58 2KF C10 H14 SING N N 59 2KF N11 H15 SING N N 60 2KF N16 H16 SING N N 61 2KF C25 H17 SING N N 62 2KF C25 H18 SING N N 63 2KF C25 H19 SING N N 64 2KF C26 H20 SING N N 65 2KF C26 H21 SING N N 66 2KF C26 H22 SING N N 67 2KF C28 H23 SING N N 68 2KF C28 H24 SING N N 69 2KF C28 H25 SING N N 70 2KF C29 H26 SING N N 71 2KF C29 H27 SING N N 72 2KF C31 H28 SING N N 73 2KF C32 H29 SING N N 74 2KF C39 H30 SING N N 75 2KF C40 H31 SING N N 76 2KF C40 H32 SING N N 77 2KF C40 H33 SING N N 78 2KF C41 H34 SING N N 79 2KF C41 H35 SING N N 80 2KF C41 H36 SING N N 81 2KF N42 H37 SING N N 82 2KF N42 H38 SING N N 83 # 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 2KF SMILES ACDLabs 12.01 "O=S(=O)(c1ccccc1CNC(=O)C(c2ccc(OC(C)C)c(OCC)c2)Nc4cc3ccnc(c3cc4)N)C(C)C" 2KF InChI InChI 1.03 "InChI=1S/C32H38N4O5S/c1-6-40-28-18-23(11-14-27(28)41-20(2)3)30(36-25-12-13-26-22(17-25)15-16-34-31(26)33)32(37)35-19-24-9-7-8-10-29(24)42(38,39)21(4)5/h7-18,20-21,30,36H,6,19H2,1-5H3,(H2,33,34)(H,35,37)/t30-/m1/s1" 2KF InChIKey InChI 1.03 QHJUWQXHNUKLAP-SSEXGKCCSA-N 2KF SMILES_CANONICAL CACTVS 3.385 "CCOc1cc(ccc1OC(C)C)[C@@H](Nc2ccc3c(N)nccc3c2)C(=O)NCc4ccccc4[S](=O)(=O)C(C)C" 2KF SMILES CACTVS 3.385 "CCOc1cc(ccc1OC(C)C)[CH](Nc2ccc3c(N)nccc3c2)C(=O)NCc4ccccc4[S](=O)(=O)C(C)C" 2KF SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCOc1cc(ccc1OC(C)C)[C@H](C(=O)NCc2ccccc2S(=O)(=O)C(C)C)Nc3ccc4c(c3)ccnc4N" 2KF SMILES "OpenEye OEToolkits" 1.7.6 "CCOc1cc(ccc1OC(C)C)C(C(=O)NCc2ccccc2S(=O)(=O)C(C)C)Nc3ccc4c(c3)ccnc4N" # 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 2KF "SYSTEMATIC NAME" ACDLabs 12.01 "(2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-[3-ethoxy-4-(propan-2-yloxy)phenyl]-N-[2-(propan-2-ylsulfonyl)benzyl]ethanamide" 2KF "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2R)-2-[(1-azanylisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxy-phenyl)-N-[(2-propan-2-ylsulfonylphenyl)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 2KF "Create component" 2013-11-18 RCSB 2KF "Initial release" 2014-01-08 RCSB #