data_4K1 # _chem_comp.id 4K1 _chem_comp.name "2-[2-[(R)-[(4-carbamimidoylphenyl)amino]-(5-ethoxy-2-fluoranyl-3-propan-2-yloxy-phenyl)methyl]-1H-imidazol-4-yl]benzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C29 H31 F N6 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-03-24 _chem_comp.pdbx_modified_date 2015-04-24 _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 530.593 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4K1 _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 4YT7 _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 4K1 C13 C1 C 0 1 Y N N 10.294 32.588 27.306 4.342 -1.836 -1.017 C13 4K1 1 4K1 C18 C2 C 0 1 N N N 4.215 33.158 23.338 1.293 3.382 3.429 C18 4K1 2 4K1 C17 C3 C 0 1 N N N 10.737 32.251 29.747 6.191 -3.266 -0.159 C17 4K1 3 4K1 C16 C4 C 0 1 Y N N 8.926 34.945 27.791 2.532 -3.111 0.664 C16 4K1 4 4K1 C15 C5 C 0 1 Y N N 9.460 34.223 28.841 3.855 -3.493 0.674 C15 4K1 5 4K1 C19 C6 C 0 1 N N N 3.354 32.173 22.755 1.445 3.271 4.947 C19 4K1 6 4K1 C21 C7 C 0 1 Y N N 7.861 38.058 22.414 -3.295 -0.935 -1.120 C21 4K1 7 4K1 C22 C8 C 0 1 Y N N 7.228 39.002 23.172 -3.045 -1.179 -2.435 C22 4K1 8 4K1 C11 C9 C 0 1 Y N N 9.052 34.483 26.485 2.105 -2.098 -0.191 C11 4K1 9 4K1 C12 C10 C 0 1 Y N N 9.752 33.304 26.250 3.017 -1.460 -1.026 C12 4K1 10 4K1 C34 C11 C 0 1 Y N N 9.541 38.108 18.500 -7.131 -0.848 0.730 C34 4K1 11 4K1 C27 C12 C 0 1 N N N 2.879 35.318 30.668 0.435 6.565 -1.575 C27 4K1 12 4K1 C33 C13 C 0 1 Y N N 10.263 37.630 19.576 -6.863 -0.033 -0.358 C33 4K1 13 4K1 C1 C14 C 0 1 Y N N 5.561 36.188 27.063 0.600 1.836 -1.219 C1 4K1 14 4K1 C2 C15 C 0 1 Y N N 6.191 35.884 25.865 0.548 0.690 -0.446 C2 4K1 15 4K1 C3 C16 C 0 1 Y N N 5.508 35.075 24.966 0.708 0.772 0.925 C3 4K1 16 4K1 C4 C17 C 0 1 Y N N 4.236 34.616 25.265 0.920 2.003 1.528 C4 4K1 17 4K1 C5 C18 C 0 1 Y N N 3.604 34.971 26.447 0.973 3.153 0.755 C5 4K1 18 4K1 C6 C19 C 0 1 Y N N 4.278 35.759 27.369 0.813 3.071 -0.619 C6 4K1 19 4K1 O7 O1 O 0 1 N N N 3.563 33.689 24.510 1.077 2.082 2.876 O7 4K1 20 4K1 C8 C20 C 0 1 N N R 7.621 36.337 25.586 0.317 -0.648 -1.098 C8 4K1 21 4K1 N9 N1 N 0 1 N N N 8.467 35.163 25.413 0.767 -1.714 -0.199 N9 4K1 22 4K1 C10 C21 C 0 1 Y N N 7.553 37.198 24.362 -1.153 -0.821 -1.385 C10 4K1 23 4K1 C14 C22 C 0 1 Y N N 10.171 33.042 28.618 4.770 -2.858 -0.168 C14 4K1 24 4K1 N20 N2 N 0 1 Y N N 8.050 36.925 23.173 -2.112 -0.720 -0.508 N20 4K1 25 4K1 N23 N3 N 0 1 Y N N 7.025 38.441 24.388 -1.692 -1.105 -2.597 N23 4K1 26 4K1 F24 F1 F 0 1 N N N 6.242 36.915 27.972 0.449 1.753 -2.559 F24 4K1 27 4K1 O25 O2 O 0 1 N N N 3.742 36.174 28.576 0.869 4.196 -1.380 O25 4K1 28 4K1 C26 C23 C 0 1 N N N 2.644 35.428 29.206 0.974 5.442 -0.688 C26 4K1 29 4K1 C28 C24 C 0 1 N N N 1.404 36.174 28.897 2.441 5.717 -0.352 C28 4K1 30 4K1 C29 C25 C 0 1 Y N N 8.415 38.096 21.047 -4.628 -0.905 -0.476 C29 4K1 31 4K1 N30 N4 N 0 1 N N N 11.199 31.086 29.495 7.045 -2.672 -0.944 N30 4K1 32 4K1 N31 N5 N 0 1 N N N 10.659 32.762 30.993 6.613 -4.275 0.680 N31 4K1 33 4K1 C32 C26 C 0 1 Y N N 9.708 37.609 20.842 -5.622 -0.057 -0.961 C32 4K1 34 4K1 C35 C27 C 0 1 Y N N 8.257 38.595 18.679 -6.162 -1.695 1.224 C35 4K1 35 4K1 C36 C28 C 0 1 Y N N 7.680 38.595 19.951 -4.900 -1.734 0.628 C36 4K1 36 4K1 C37 C29 C 0 1 N N N 6.275 39.095 20.082 -3.858 -2.637 1.153 C37 4K1 37 4K1 N38 N6 N 0 1 N N N 5.315 38.363 19.534 -4.079 -3.334 2.286 N38 4K1 38 4K1 O39 O3 O 0 1 N N N 6.046 40.163 20.693 -2.801 -2.752 0.564 O39 4K1 39 4K1 H45 H1 H 0 1 N N N 10.819 31.665 27.109 5.048 -1.343 -1.669 H45 4K1 40 4K1 H49 H2 H 0 1 N N N 5.172 32.695 23.622 0.442 4.022 3.195 H49 4K1 41 4K1 H48 H3 H 0 1 N N N 4.399 33.967 22.615 2.199 3.812 3.003 H48 4K1 42 4K1 H47 H4 H 0 1 N N N 8.408 35.873 27.985 1.825 -3.597 1.319 H47 4K1 43 4K1 H46 H5 H 0 1 N N N 9.325 34.578 29.852 4.185 -4.279 1.337 H46 4K1 44 4K1 H52 H6 H 0 1 N N N 3.831 31.753 21.857 1.609 4.263 5.369 H52 4K1 45 4K1 H51 H7 H 0 1 N N N 3.171 31.369 23.483 0.539 2.841 5.373 H51 4K1 46 4K1 H50 H8 H 0 1 N N N 2.398 32.640 22.477 2.296 2.631 5.181 H50 4K1 47 4K1 H53 H9 H 0 1 N N N 6.946 39.998 22.863 -3.776 -1.389 -3.202 H53 4K1 48 4K1 H44 H10 H 0 1 N N N 9.874 32.944 25.239 2.685 -0.670 -1.683 H44 4K1 49 4K1 H67 H11 H 0 1 N N N 9.980 38.102 17.513 -8.105 -0.817 1.196 H67 4K1 50 4K1 H58 H12 H 0 1 N N N 2.053 34.759 31.132 -0.611 6.369 -1.814 H58 4K1 51 4K1 H56 H13 H 0 1 N N N 3.827 34.789 30.848 0.515 7.516 -1.048 H56 4K1 52 4K1 H57 H14 H 0 1 N N N 2.932 36.325 31.108 1.015 6.611 -2.497 H57 4K1 53 4K1 H66 H15 H 0 1 N N N 11.270 37.269 19.427 -7.630 0.626 -0.737 H66 4K1 54 4K1 H40 H16 H 0 1 N N N 5.971 34.803 24.029 0.666 -0.123 1.527 H40 4K1 55 4K1 H41 H17 H 0 1 N N N 2.597 34.637 26.648 1.138 4.112 1.223 H41 4K1 56 4K1 H42 H18 H 0 1 N N N 7.980 36.937 26.435 0.877 -0.699 -2.031 H42 4K1 57 4K1 H43 H19 H 0 1 N N N 7.908 34.489 24.931 0.133 -2.151 0.391 H43 4K1 58 4K1 H54 H21 H 0 1 N N N 6.566 38.870 25.166 -1.205 -1.233 -3.426 H54 4K1 59 4K1 H55 H22 H 0 1 N N N 2.584 34.420 28.769 0.393 5.396 0.234 H55 4K1 60 4K1 H61 H23 H 0 1 N N N 0.543 35.658 29.347 2.521 6.668 0.175 H61 4K1 61 4K1 H59 H24 H 0 1 N N N 1.477 37.192 29.308 2.826 4.917 0.280 H59 4K1 62 4K1 H60 H25 H 0 1 N N N 1.270 36.227 27.806 3.022 5.763 -1.274 H60 4K1 63 4K1 H62 H26 H 0 1 N N N 11.490 30.611 30.325 7.977 -2.940 -0.938 H62 4K1 64 4K1 H64 H28 H 0 1 N N N 10.971 32.223 31.775 5.978 -4.718 1.264 H64 4K1 65 4K1 H65 H29 H 0 1 N N N 10.275 37.216 21.673 -5.421 0.581 -1.808 H65 4K1 66 4K1 H68 H30 H 0 1 N N N 7.701 38.975 17.834 -6.378 -2.327 2.073 H68 4K1 67 4K1 H70 H31 H 0 1 N N N 4.362 38.658 19.600 -4.923 -3.242 2.755 H70 4K1 68 4K1 H69 H32 H 0 1 N N N 5.544 37.516 19.055 -3.394 -3.928 2.631 H69 4K1 69 4K1 H1 H33 H 0 1 N N N 10.289 33.680 31.135 7.545 -4.543 0.686 H1 4K1 70 # 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 4K1 C34 C35 DOUB Y N 1 4K1 C34 C33 SING Y N 2 4K1 C35 C36 SING Y N 3 4K1 N38 C37 SING N N 4 4K1 C33 C32 DOUB Y N 5 4K1 C36 C37 SING N N 6 4K1 C36 C29 DOUB Y N 7 4K1 C37 O39 DOUB N N 8 4K1 C32 C29 SING Y N 9 4K1 C29 C21 SING N N 10 4K1 C21 C22 DOUB Y N 11 4K1 C21 N20 SING Y N 12 4K1 C19 C18 SING N N 13 4K1 C22 N23 SING Y N 14 4K1 N20 C10 DOUB Y N 15 4K1 C18 O7 SING N N 16 4K1 C10 N23 SING Y N 17 4K1 C10 C8 SING N N 18 4K1 O7 C4 SING N N 19 4K1 C3 C4 DOUB Y N 20 4K1 C3 C2 SING Y N 21 4K1 C4 C5 SING Y N 22 4K1 N9 C8 SING N N 23 4K1 N9 C11 SING N N 24 4K1 C8 C2 SING N N 25 4K1 C2 C1 DOUB Y N 26 4K1 C12 C11 DOUB Y N 27 4K1 C12 C13 SING Y N 28 4K1 C5 C6 DOUB Y N 29 4K1 C11 C16 SING Y N 30 4K1 C1 C6 SING Y N 31 4K1 C1 F24 SING N N 32 4K1 C13 C14 DOUB Y N 33 4K1 C6 O25 SING N N 34 4K1 C16 C15 DOUB Y N 35 4K1 O25 C26 SING N N 36 4K1 C14 C15 SING Y N 37 4K1 C14 C17 SING N N 38 4K1 C28 C26 SING N N 39 4K1 C26 C27 SING N N 40 4K1 N30 C17 DOUB N N 41 4K1 C17 N31 SING N N 42 4K1 C13 H45 SING N N 43 4K1 C18 H49 SING N N 44 4K1 C18 H48 SING N N 45 4K1 C16 H47 SING N N 46 4K1 C15 H46 SING N N 47 4K1 C19 H52 SING N N 48 4K1 C19 H51 SING N N 49 4K1 C19 H50 SING N N 50 4K1 C22 H53 SING N N 51 4K1 C12 H44 SING N N 52 4K1 C34 H67 SING N N 53 4K1 C27 H58 SING N N 54 4K1 C27 H56 SING N N 55 4K1 C27 H57 SING N N 56 4K1 C33 H66 SING N N 57 4K1 C3 H40 SING N N 58 4K1 C5 H41 SING N N 59 4K1 C8 H42 SING N N 60 4K1 N9 H43 SING N N 61 4K1 N23 H54 SING N N 62 4K1 C26 H55 SING N N 63 4K1 C28 H61 SING N N 64 4K1 C28 H59 SING N N 65 4K1 C28 H60 SING N N 66 4K1 N30 H62 SING N N 67 4K1 N31 H64 SING N N 68 4K1 C32 H65 SING N N 69 4K1 C35 H68 SING N N 70 4K1 N38 H70 SING N N 71 4K1 N38 H69 SING N N 72 4K1 N31 H1 SING N N 73 # 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 4K1 InChI InChI 1.03 "InChI=1S/C29H31FN6O3/c1-4-38-19-13-22(25(30)24(14-19)39-16(2)3)26(35-18-11-9-17(10-12-18)27(31)32)29-34-15-23(36-29)20-7-5-6-8-21(20)28(33)37/h5-16,26,35H,4H2,1-3H3,(H3,31,32)(H2,33,37)(H,34,36)/t26-/m1/s1" 4K1 InChIKey InChI 1.03 KAQSSNYVMPKBOO-AREMUKBSSA-N 4K1 SMILES_CANONICAL CACTVS 3.385 "CCOc1cc(OC(C)C)c(F)c(c1)[C@@H](Nc2ccc(cc2)C(N)=N)c3[nH]cc(n3)c4ccccc4C(N)=O" 4K1 SMILES CACTVS 3.385 "CCOc1cc(OC(C)C)c(F)c(c1)[CH](Nc2ccc(cc2)C(N)=N)c3[nH]cc(n3)c4ccccc4C(N)=O" 4K1 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "[H]/N=C(\c1ccc(cc1)N[C@H](c2cc(cc(c2F)OC(C)C)OCC)c3[nH]cc(n3)c4ccccc4C(=O)N)/N" 4K1 SMILES "OpenEye OEToolkits" 1.9.2 "CCOc1cc(c(c(c1)OC(C)C)F)C(c2[nH]cc(n2)c3ccccc3C(=O)N)Nc4ccc(cc4)C(=N)N" # 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 4K1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "2-[2-[(R)-[(4-carbamimidoylphenyl)amino]-(5-ethoxy-2-fluoranyl-3-propan-2-yloxy-phenyl)methyl]-1H-imidazol-4-yl]benzamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 4K1 "Create component" 2015-03-24 RCSB 4K1 "Other modification" 2015-03-25 RCSB 4K1 "Initial release" 2015-04-29 RCSB 4K1 "Modify model coordinates code" 2016-06-07 RCSB #