data_9EA # _chem_comp.id 9EA _chem_comp.name "7-(3-{[4-(4-acetylpiperazin-1-yl)phenoxy]methyl}-1,5-dimethyl-1H-pyrazol-4-yl)-3-{3-[(naphthalen-1-yl)oxy]propyl}-1-[(pyridin-3-yl)methyl]-1H-indole-2-carboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C46 H46 N6 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-04-24 _chem_comp.pdbx_modified_date 2017-04-28 _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 762.895 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9EA _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 5VKC _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 9EA C4 C1 C 0 1 Y N N -28.548 4.827 3.562 -2.221 8.620 -0.700 C4 9EA 1 9EA C5 C2 C 0 1 Y N N -32.499 2.905 10.466 7.473 -0.285 0.907 C5 9EA 2 9EA C6 C3 C 0 1 Y N N -28.047 7.776 1.480 -5.715 7.650 -0.042 C6 9EA 3 9EA C7 C4 C 0 1 Y N N -30.597 8.244 2.396 -4.435 5.171 0.130 C7 9EA 4 9EA C8 C5 C 0 1 Y N N -31.142 7.910 7.315 2.206 1.346 -2.869 C8 9EA 5 9EA C10 C6 C 0 1 Y N N -30.064 7.941 9.465 2.973 -0.907 -3.115 C10 9EA 6 9EA C13 C7 C 0 1 Y N N -35.796 12.278 11.864 -2.325 -3.099 0.728 C13 9EA 7 9EA C15 C8 C 0 1 Y N N -36.022 10.037 13.402 -1.338 -4.316 -1.560 C15 9EA 8 9EA C17 C9 C 0 1 Y N N -32.545 2.519 11.783 7.811 0.238 2.142 C17 9EA 9 9EA C20 C10 C 0 1 Y N N -29.930 7.097 2.800 -3.677 6.319 -0.153 C20 9EA 10 9EA C21 C11 C 0 1 Y N N -32.298 7.451 7.923 2.491 1.298 -1.497 C21 9EA 11 9EA C22 C12 C 0 1 Y N N -31.205 7.511 10.099 3.265 -0.985 -1.760 C22 9EA 12 9EA C24 C13 C 0 1 Y N N -33.510 4.969 11.115 5.200 -0.313 1.618 C24 9EA 13 9EA C26 C14 C 0 1 Y N N -32.323 7.271 9.302 3.026 0.124 -0.936 C26 9EA 14 9EA C28 C15 C 0 1 Y N N -34.852 10.250 12.711 -0.470 -3.707 -0.665 C28 9EA 15 9EA C1 C16 C 0 1 Y N N -28.714 8.915 1.087 -6.418 6.515 0.225 C1 9EA 16 9EA C2 C17 C 0 1 Y N N -29.996 9.143 1.543 -5.780 5.279 0.308 C2 9EA 17 9EA C3 C18 C 0 1 Y N N -30.035 8.133 8.104 2.447 0.256 -3.656 C3 9EA 18 9EA C9 C19 C 0 1 Y N N -27.957 5.739 2.714 -3.566 8.726 -0.515 C9 9EA 19 9EA C11 C20 C 0 1 Y N N -32.989 4.147 10.127 6.144 -0.568 0.635 C11 9EA 20 9EA C12 C21 C 0 1 Y N N -37.067 10.930 13.317 -2.697 -4.316 -1.313 C12 9EA 21 9EA C14 C22 C 0 1 Y N N -29.827 5.033 4.034 -1.580 7.387 -0.618 C14 9EA 22 9EA C16 C23 C 0 1 Y N N -34.741 11.392 11.941 -0.966 -3.099 0.479 C16 9EA 23 9EA C18 C24 C 0 1 Y N N -33.505 4.481 12.404 5.614 0.201 2.832 C18 9EA 24 9EA C19 C25 C 0 1 Y N N -28.648 6.871 2.330 -4.325 7.577 -0.237 C19 9EA 25 9EA C23 C26 C 0 1 Y N N -31.168 7.402 11.545 3.828 -2.233 -1.188 C23 9EA 26 9EA C25 C27 C 0 1 Y N N -33.572 7.121 7.382 2.358 2.235 -0.444 C25 9EA 27 9EA C27 C28 C 0 1 Y N N -36.995 12.075 12.533 -3.194 -3.708 -0.168 C27 9EA 28 9EA C29 C29 C 0 1 Y N N -30.519 6.177 3.655 -2.283 6.247 -0.344 C29 9EA 29 9EA C30 C30 C 0 1 Y N N -34.374 6.736 8.435 2.796 1.640 0.697 C30 9EA 30 9EA C31 C31 C 0 1 Y N N -31.806 8.252 12.485 3.142 -3.162 -0.381 C31 9EA 31 9EA C32 C32 C 0 1 Y N N -30.464 6.479 12.299 5.102 -2.693 -1.352 C32 9EA 32 9EA C33 C33 C 0 1 N N N -35.764 6.340 8.428 2.830 2.266 2.025 C33 9EA 33 9EA C34 C34 C 0 1 N N N -41.582 15.019 11.271 -8.133 -5.546 0.816 C34 9EA 34 9EA C35 C35 C 0 1 N N N -39.408 12.322 12.523 -4.866 -4.295 1.398 C35 9EA 35 9EA C36 C36 C 0 1 N N N -38.043 13.911 11.318 -5.301 -4.402 -0.986 C36 9EA 36 9EA C37 C37 C 0 1 N N N -40.513 13.347 12.705 -6.355 -4.113 1.712 C37 9EA 37 9EA C38 C38 C 0 1 N N N -39.103 14.990 11.450 -6.808 -4.225 -0.769 C38 9EA 38 9EA C39 C39 C 0 1 N N N -29.586 5.341 11.947 6.194 -2.025 -2.148 C39 9EA 39 9EA C40 C40 C 0 1 N N N -41.547 16.520 11.319 -8.538 -5.886 2.227 C40 9EA 40 9EA C41 C41 C 0 1 N N N -30.294 6.117 14.795 6.408 -4.689 -0.581 C41 9EA 41 9EA C42 C42 C 0 1 N N N -33.963 7.242 5.951 1.826 3.640 -0.567 C42 9EA 42 9EA C43 C43 C 0 1 N N N -34.067 6.333 10.856 3.743 -0.609 1.372 C43 9EA 43 9EA C44 C44 C 0 1 N N N -32.657 9.430 12.233 1.703 -3.062 0.055 C44 9EA 44 9EA C45 C45 C 0 1 N N N -33.895 5.972 5.123 0.312 3.633 -0.347 C45 9EA 45 9EA C46 C46 C 0 1 N N N -32.473 5.532 4.869 -0.228 5.059 -0.472 C46 9EA 46 9EA N47 N1 N 0 1 Y N N -33.041 3.279 12.764 6.887 0.463 3.055 N47 9EA 47 9EA N48 N2 N 0 1 Y N N -31.554 7.867 13.739 3.971 -4.125 -0.076 N48 9EA 48 9EA N49 N3 N 0 1 Y N N -33.597 6.826 9.569 3.205 0.353 0.407 N49 9EA 49 9EA N50 N4 N 0 1 Y N N -30.754 6.799 13.598 5.208 -3.854 -0.674 N50 9EA 50 9EA N51 N5 N 0 1 N N N -38.103 12.988 12.450 -4.571 -3.708 0.083 N51 9EA 51 9EA N52 N6 N 0 1 N N N -40.415 14.428 11.736 -7.138 -4.663 0.595 N52 9EA 52 9EA O53 O1 O 0 1 N N N -36.620 6.727 9.202 3.288 1.571 3.086 O53 9EA 53 9EA O54 O2 O 0 1 N N N -42.584 14.427 10.880 -8.701 -6.066 -0.120 O54 9EA 54 9EA O55 O3 O 0 1 N N N -36.073 5.474 7.453 2.445 3.410 2.168 O55 9EA 55 9EA O56 O4 O 0 1 N N N -33.896 9.248 12.895 0.868 -3.707 -0.909 O56 9EA 56 9EA O57 O5 O 0 1 N N N -31.812 6.504 4.072 -1.643 5.052 -0.267 O57 9EA 57 9EA H1 H1 H 0 1 N N N -28.004 3.943 3.860 -1.643 9.506 -0.918 H1 9EA 58 9EA H2 H2 H 0 1 N N N -32.088 2.249 9.713 8.234 -0.466 0.163 H2 9EA 59 9EA H3 H3 H 0 1 N N N -27.046 7.590 1.120 -6.223 8.601 -0.103 H3 9EA 60 9EA H4 H4 H 0 1 N N N -31.598 8.434 2.754 -3.953 4.208 0.205 H4 9EA 61 9EA H5 H5 H 0 1 N N N -31.109 8.089 6.250 1.791 2.243 -3.303 H5 9EA 62 9EA H6 H6 H 0 1 N N N -29.174 8.132 10.046 3.157 -1.759 -3.752 H6 9EA 63 9EA H7 H7 H 0 1 N N N -35.684 13.165 11.259 -2.710 -2.630 1.621 H7 9EA 64 9EA H8 H8 H 0 1 N N N -36.123 9.157 14.020 -0.951 -4.789 -2.450 H8 9EA 65 9EA H9 H9 H 0 1 N N N -32.158 1.544 12.041 8.844 0.465 2.360 H9 9EA 66 9EA H10 H10 H 0 1 N N N -28.237 9.624 0.427 -7.486 6.574 0.375 H10 9EA 67 9EA H11 H11 H 0 1 N N N -30.530 10.028 1.230 -6.361 4.394 0.521 H11 9EA 68 9EA H12 H12 H 0 1 N N N -29.119 8.468 7.640 2.224 0.301 -4.712 H12 9EA 69 9EA H13 H13 H 0 1 N N N -26.955 5.568 2.350 -4.048 9.691 -0.582 H13 9EA 70 9EA H14 H14 H 0 1 N N N -32.968 4.478 9.099 5.850 -0.977 -0.321 H14 9EA 71 9EA H15 H15 H 0 1 N N N -37.970 10.734 13.877 -3.372 -4.789 -2.010 H15 9EA 72 9EA H16 H16 H 0 1 N N N -30.287 4.311 4.693 -0.513 7.331 -0.773 H16 9EA 73 9EA H17 H17 H 0 1 N N N -33.828 11.591 11.399 -0.290 -2.626 1.175 H17 9EA 74 9EA H18 H18 H 0 1 N N N -33.905 5.116 13.181 4.885 0.402 3.603 H18 9EA 75 9EA H19 H19 H 0 1 N N N -39.582 11.762 11.592 -4.269 -3.796 2.161 H19 9EA 76 9EA H20 H20 H 0 1 N N N -39.414 11.627 13.376 -4.624 -5.358 1.384 H20 9EA 77 9EA H21 H21 H 0 1 N N N -38.211 13.351 10.386 -5.053 -5.463 -0.966 H21 9EA 78 9EA H22 H22 H 0 1 N N N -37.049 14.382 11.288 -5.020 -3.980 -1.951 H22 9EA 79 9EA H23 H23 H 0 1 N N N -40.442 13.770 13.718 -6.603 -4.646 2.630 H23 9EA 80 9EA H24 H24 H 0 1 N N N -41.485 12.847 12.583 -6.577 -3.053 1.832 H24 9EA 81 9EA H25 H25 H 0 1 N N N -38.820 15.668 12.268 -7.074 -3.175 -0.891 H25 9EA 82 9EA H26 H26 H 0 1 N N N -39.155 15.555 10.507 -7.355 -4.831 -1.491 H26 9EA 83 9EA H27 H27 H 0 1 N N N -28.544 5.688 11.880 6.824 -1.439 -1.479 H27 9EA 84 9EA H28 H28 H 0 1 N N N -29.664 4.564 12.722 6.798 -2.784 -2.645 H28 9EA 85 9EA H29 H29 H 0 1 N N N -29.897 4.925 10.977 5.749 -1.369 -2.896 H29 9EA 86 9EA H30 H30 H 0 1 N N N -42.509 16.921 10.966 -7.882 -5.369 2.928 H30 9EA 87 9EA H31 H31 H 0 1 N N N -41.370 16.850 12.353 -9.568 -5.572 2.395 H31 9EA 88 9EA H32 H32 H 0 1 N N N -40.737 16.889 10.673 -8.457 -6.962 2.379 H32 9EA 89 9EA H33 H33 H 0 1 N N N -30.703 6.619 15.684 7.000 -4.379 0.280 H33 9EA 90 9EA H34 H34 H 0 1 N N N -30.635 5.072 14.775 6.116 -5.733 -0.464 H34 9EA 91 9EA H35 H35 H 0 1 N N N -29.195 6.143 14.832 7.000 -4.576 -1.489 H35 9EA 92 9EA H36 H36 H 0 1 N N N -33.297 7.982 5.484 2.299 4.274 0.183 H36 9EA 93 9EA H37 H37 H 0 1 N N N -35.000 7.608 5.917 2.047 4.027 -1.562 H37 9EA 94 9EA H38 H38 H 0 1 N N N -33.738 7.018 11.651 3.639 -1.619 0.975 H38 9EA 95 9EA H39 H39 H 0 1 N N N -35.166 6.282 10.848 3.192 -0.529 2.309 H39 9EA 96 9EA H40 H40 H 0 1 N N N -32.161 10.333 12.618 1.582 -3.548 1.023 H40 9EA 97 9EA H41 H41 H 0 1 N N N -32.828 9.538 11.152 1.420 -2.013 0.137 H41 9EA 98 9EA H42 H42 H 0 1 N N N -34.388 6.153 4.156 -0.161 2.999 -1.097 H42 9EA 99 9EA H43 H43 H 0 1 N N N -34.423 5.170 5.660 0.091 3.246 0.647 H43 9EA 100 9EA H44 H44 H 0 1 N N N -32.477 4.566 4.342 0.244 5.693 0.278 H44 9EA 101 9EA H45 H45 H 0 1 N N N -31.946 5.424 5.828 -0.007 5.446 -1.467 H45 9EA 102 9EA H46 H46 H 0 1 N N N -37.452 6.324 8.982 3.292 2.026 3.940 H46 9EA 103 # 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 9EA C1 C6 DOUB Y N 1 9EA C1 C2 SING Y N 2 9EA C6 C19 SING Y N 3 9EA C2 C7 DOUB Y N 4 9EA C19 C9 DOUB Y N 5 9EA C19 C20 SING Y N 6 9EA C7 C20 SING Y N 7 9EA C9 C4 SING Y N 8 9EA C20 C29 DOUB Y N 9 9EA C4 C14 DOUB Y N 10 9EA C29 C14 SING Y N 11 9EA C29 O57 SING N N 12 9EA O57 C46 SING N N 13 9EA C46 C45 SING N N 14 9EA C45 C42 SING N N 15 9EA C42 C25 SING N N 16 9EA C8 C21 DOUB Y N 17 9EA C8 C3 SING Y N 18 9EA C25 C21 SING Y N 19 9EA C25 C30 DOUB Y N 20 9EA O55 C33 DOUB N N 21 9EA C21 C26 SING Y N 22 9EA C3 C10 DOUB Y N 23 9EA C33 C30 SING N N 24 9EA C33 O53 SING N N 25 9EA C30 N49 SING Y N 26 9EA C26 N49 SING Y N 27 9EA C26 C22 DOUB Y N 28 9EA C10 C22 SING Y N 29 9EA N49 C43 SING N N 30 9EA C22 C23 SING N N 31 9EA C11 C5 DOUB Y N 32 9EA C11 C24 SING Y N 33 9EA C5 C17 SING Y N 34 9EA C43 C24 SING N N 35 9EA O54 C34 DOUB N N 36 9EA C24 C18 DOUB Y N 37 9EA C34 C40 SING N N 38 9EA C34 N52 SING N N 39 9EA C36 C38 SING N N 40 9EA C36 N51 SING N N 41 9EA C38 N52 SING N N 42 9EA C23 C32 DOUB Y N 43 9EA C23 C31 SING Y N 44 9EA N52 C37 SING N N 45 9EA C17 N47 DOUB Y N 46 9EA C13 C16 DOUB Y N 47 9EA C13 C27 SING Y N 48 9EA C16 C28 SING Y N 49 9EA C39 C32 SING N N 50 9EA C44 C31 SING N N 51 9EA C44 O56 SING N N 52 9EA C32 N50 SING Y N 53 9EA C18 N47 SING Y N 54 9EA N51 C35 SING N N 55 9EA N51 C27 SING N N 56 9EA C31 N48 DOUB Y N 57 9EA C35 C37 SING N N 58 9EA C27 C12 DOUB Y N 59 9EA C28 O56 SING N N 60 9EA C28 C15 DOUB Y N 61 9EA C12 C15 SING Y N 62 9EA N50 N48 SING Y N 63 9EA N50 C41 SING N N 64 9EA C4 H1 SING N N 65 9EA C5 H2 SING N N 66 9EA C6 H3 SING N N 67 9EA C7 H4 SING N N 68 9EA C8 H5 SING N N 69 9EA C10 H6 SING N N 70 9EA C13 H7 SING N N 71 9EA C15 H8 SING N N 72 9EA C17 H9 SING N N 73 9EA C1 H10 SING N N 74 9EA C2 H11 SING N N 75 9EA C3 H12 SING N N 76 9EA C9 H13 SING N N 77 9EA C11 H14 SING N N 78 9EA C12 H15 SING N N 79 9EA C14 H16 SING N N 80 9EA C16 H17 SING N N 81 9EA C18 H18 SING N N 82 9EA C35 H19 SING N N 83 9EA C35 H20 SING N N 84 9EA C36 H21 SING N N 85 9EA C36 H22 SING N N 86 9EA C37 H23 SING N N 87 9EA C37 H24 SING N N 88 9EA C38 H25 SING N N 89 9EA C38 H26 SING N N 90 9EA C39 H27 SING N N 91 9EA C39 H28 SING N N 92 9EA C39 H29 SING N N 93 9EA C40 H30 SING N N 94 9EA C40 H31 SING N N 95 9EA C40 H32 SING N N 96 9EA C41 H33 SING N N 97 9EA C41 H34 SING N N 98 9EA C41 H35 SING N N 99 9EA C42 H36 SING N N 100 9EA C42 H37 SING N N 101 9EA C43 H38 SING N N 102 9EA C43 H39 SING N N 103 9EA C44 H40 SING N N 104 9EA C44 H41 SING N N 105 9EA C45 H42 SING N N 106 9EA C45 H43 SING N N 107 9EA C46 H44 SING N N 108 9EA C46 H45 SING N N 109 9EA O53 H46 SING N N 110 # 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 9EA SMILES ACDLabs 12.01 "c2cc(c1ccccc1c2)OCCCc7c6cccc(c3c(n(C)nc3COc4ccc(cc4)N5CCN(C(C)=O)CC5)C)c6n(c7C(O)=O)Cc8cnccc8" 9EA InChI InChI 1.03 ;InChI=1S/C46H46N6O5/c1-31-43(41(48-49(31)3)30-57-36-20-18-35(19-21-36)51-25-23-50(24-26-51)32(2)53)40-15-7-14-38-39(16-9-27-56-42-17-6-12-34-11-4-5-13-37(34)42)45(46(54)55)52(44(38)40)29-33-10-8-22-47-28-33/h4-8,10-15,17-22,28H,9,16,23-27,29-30H2,1-3H3,(H,54,55) ; 9EA InChIKey InChI 1.03 VKKQBUSCPZGZBT-UHFFFAOYSA-N 9EA SMILES_CANONICAL CACTVS 3.385 "Cn1nc(COc2ccc(cc2)N3CCN(CC3)C(C)=O)c(c1C)c4cccc5c(CCCOc6cccc7ccccc67)c(n(Cc8cccnc8)c45)C(O)=O" 9EA SMILES CACTVS 3.385 "Cn1nc(COc2ccc(cc2)N3CCN(CC3)C(C)=O)c(c1C)c4cccc5c(CCCOc6cccc7ccccc67)c(n(Cc8cccnc8)c45)C(O)=O" 9EA SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1c(c(nn1C)COc2ccc(cc2)N3CCN(CC3)C(=O)C)c4cccc5c4n(c(c5CCCOc6cccc7c6cccc7)C(=O)O)Cc8cccnc8" 9EA SMILES "OpenEye OEToolkits" 2.0.6 "Cc1c(c(nn1C)COc2ccc(cc2)N3CCN(CC3)C(=O)C)c4cccc5c4n(c(c5CCCOc6cccc7c6cccc7)C(=O)O)Cc8cccnc8" # 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 9EA "SYSTEMATIC NAME" ACDLabs 12.01 "7-(3-{[4-(4-acetylpiperazin-1-yl)phenoxy]methyl}-1,5-dimethyl-1H-pyrazol-4-yl)-3-{3-[(naphthalen-1-yl)oxy]propyl}-1-[(pyridin-3-yl)methyl]-1H-indole-2-carboxylic acid" 9EA "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "7-[3-[[4-(4-ethanoylpiperazin-1-yl)phenoxy]methyl]-1,5-dimethyl-pyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1-(pyridin-3-ylmethyl)indole-2-carboxylic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 9EA "Create component" 2017-04-24 RCSB 9EA "Initial release" 2017-05-03 RCSB #