data_EKS # _chem_comp.id EKS _chem_comp.name "2-{3-[(5-{[(1S)-1-(4-tert-butylphenyl)ethyl]carbamoyl}-2,3-dimethyl-1H-indol-1-yl)methyl]phenoxy}-2-methylpropanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C34 H40 N2 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-01-18 _chem_comp.pdbx_modified_date 2018-07-27 _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 540.692 _chem_comp.one_letter_code ? _chem_comp.three_letter_code EKS _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 6C5Q _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 EKS C10 C1 C 0 1 N N N 19.498 -25.653 17.427 2.179 4.909 1.406 C10 EKS 1 EKS C13 C2 C 0 1 Y N N 25.078 -24.182 16.766 3.690 0.220 -1.422 C13 EKS 2 EKS C15 C3 C 0 1 Y N N 24.926 -22.004 17.748 3.451 -2.066 -0.743 C15 EKS 3 EKS C17 C4 C 0 1 Y N N 26.898 -22.602 16.483 5.463 -0.867 -0.229 C17 EKS 4 EKS C20 C5 C 0 1 N N N 28.963 -22.961 15.035 7.104 -1.975 1.086 C20 EKS 5 EKS C21 C6 C 0 1 N N N 29.309 -24.374 15.535 7.143 -3.179 0.181 C21 EKS 6 EKS C24 C7 C 0 1 N N N 21.698 -28.506 21.950 -2.933 2.442 0.596 C24 EKS 7 EKS C28 C8 C 0 1 Y N N 22.462 -29.286 25.216 -5.960 0.401 0.411 C28 EKS 8 EKS C01 C9 C 0 1 Y N N 22.182 -27.778 20.644 -1.547 2.342 0.097 C01 EKS 9 EKS C02 C10 C 0 1 Y N N 23.543 -27.735 20.320 -1.222 1.395 -0.885 C02 EKS 10 EKS C03 C11 C 0 1 Y N N 23.975 -27.096 19.149 0.053 1.291 -1.355 C03 EKS 11 EKS C04 C12 C 0 1 Y N N 23.018 -26.507 18.302 1.053 2.129 -0.864 C04 EKS 12 EKS C05 C13 C 0 1 Y N N 21.681 -26.558 18.614 0.740 3.084 0.122 C05 EKS 13 EKS C06 C14 C 0 1 Y N N 21.240 -27.198 19.792 -0.565 3.192 0.597 C06 EKS 14 EKS C08 C15 C 0 1 Y N N 22.008 -25.461 16.671 2.936 3.249 -0.369 C08 EKS 15 EKS C09 C16 C 0 1 Y N N 21.012 -25.883 17.565 1.991 3.790 0.414 C09 EKS 16 EKS C11 C17 C 0 1 N N N 21.763 -24.684 15.376 4.381 3.675 -0.401 C11 EKS 17 EKS C12 C18 C 0 1 N N N 24.499 -25.602 16.476 3.134 1.442 -2.106 C12 EKS 18 EKS C14 C19 C 0 1 Y N N 24.373 -23.255 17.515 2.944 -0.942 -1.369 C14 EKS 19 EKS C16 C20 C 0 1 Y N N 26.182 -21.687 17.234 4.707 -2.029 -0.168 C16 EKS 20 EKS C18 C21 C 0 1 Y N N 26.332 -23.858 16.257 4.949 0.260 -0.853 C18 EKS 21 EKS C27 C22 C 0 1 N N S 22.168 -30.048 23.929 -5.261 1.722 0.602 C27 EKS 22 EKS C29 C23 C 0 1 Y N N 23.127 -28.070 25.204 -5.748 -0.333 -0.741 C29 EKS 23 EKS C30 C24 C 0 1 Y N N 23.375 -27.410 26.407 -6.385 -1.548 -0.914 C30 EKS 24 EKS C31 C25 C 0 1 Y N N 22.957 -27.970 27.610 -7.233 -2.029 0.065 C31 EKS 25 EKS C32 C26 C 0 1 Y N N 22.295 -29.186 27.616 -7.444 -1.296 1.218 C32 EKS 26 EKS C33 C27 C 0 1 Y N N 22.047 -29.843 26.423 -6.808 -0.080 1.390 C33 EKS 27 EKS C34 C28 C 0 1 N N N 22.854 -31.415 24.000 -6.005 2.810 -0.174 C34 EKS 28 EKS C35 C29 C 0 1 N N N 23.227 -27.246 28.949 -7.928 -3.353 -0.123 C35 EKS 29 EKS C36 C30 C 0 1 N N N 24.749 -27.322 29.294 -6.883 -4.459 -0.284 C36 EKS 30 EKS C37 C31 C 0 1 N N N 22.419 -27.915 30.064 -8.801 -3.649 1.097 C37 EKS 31 EKS C38 C32 C 0 1 N N N 22.804 -25.784 28.826 -8.805 -3.294 -1.376 C38 EKS 32 EKS C39 C33 C 0 1 N N N 30.294 -22.210 14.829 6.109 -2.222 2.221 C39 EKS 33 EKS C40 C34 C 0 1 N N N 28.259 -23.025 13.655 8.497 -1.733 1.673 C40 EKS 34 EKS N07 N1 N 0 1 Y N N 23.192 -25.843 17.136 2.395 2.251 -1.135 N07 EKS 35 EKS N26 N2 N 0 1 N N N 22.641 -29.352 22.732 -3.885 1.623 0.108 N26 EKS 36 EKS O19 O1 O 0 1 N N N 28.193 -22.201 15.989 6.698 -0.828 0.337 O19 EKS 37 EKS O22 O2 O 0 1 N N N 29.314 -24.624 16.769 7.501 -4.376 0.671 O22 EKS 38 EKS O23 O3 O 0 1 N N N 29.595 -25.289 14.713 6.852 -3.067 -0.986 O23 EKS 39 EKS O25 O4 O 0 1 N N N 20.570 -28.399 22.307 -3.215 3.263 1.447 O25 EKS 40 EKS H1 H1 H 0 1 N N N 19.048 -26.491 16.875 2.009 5.865 0.911 H1 EKS 41 EKS H2 H2 H 0 1 N N N 19.045 -25.587 18.427 1.469 4.792 2.224 H2 EKS 42 EKS H3 H3 H 0 1 N N N 19.318 -24.715 16.881 3.195 4.879 1.799 H3 EKS 43 EKS H4 H4 H 0 1 N N N 24.382 -21.274 18.329 2.866 -2.972 -0.703 H4 EKS 44 EKS H5 H5 H 0 1 N N N 24.265 -28.197 20.976 -1.990 0.741 -1.271 H5 EKS 45 EKS H6 H6 H 0 1 N N N 25.025 -27.057 18.901 0.289 0.557 -2.112 H6 EKS 46 EKS H7 H7 H 0 1 N N N 20.188 -27.239 20.031 -0.811 3.923 1.353 H7 EKS 47 EKS H8 H8 H 0 1 N N N 21.618 -25.391 14.546 4.511 4.462 -1.145 H8 EKS 48 EKS H9 H9 H 0 1 N N N 20.864 -24.060 15.487 4.671 4.052 0.580 H9 EKS 49 EKS H10 H10 H 0 1 N N N 22.631 -24.042 15.164 5.007 2.822 -0.662 H10 EKS 50 EKS H11 H11 H 0 1 N N N 24.368 -25.712 15.389 3.953 2.030 -2.521 H11 EKS 51 EKS H12 H12 H 0 1 N N N 25.217 -26.353 16.836 2.463 1.135 -2.909 H12 EKS 52 EKS H13 H13 H 0 1 N N N 23.401 -23.504 17.914 1.962 -0.973 -1.818 H13 EKS 53 EKS H14 H14 H 0 1 N N N 26.603 -20.711 17.425 5.104 -2.908 0.319 H14 EKS 54 EKS H15 H15 H 0 1 N N N 26.876 -24.590 15.678 5.532 1.168 -0.895 H15 EKS 55 EKS H16 H16 H 0 1 N N N 21.082 -30.206 23.855 -5.248 1.976 1.662 H16 EKS 56 EKS H17 H17 H 0 1 N N N 23.451 -27.637 24.269 -5.085 0.043 -1.507 H17 EKS 57 EKS H18 H18 H 0 1 N N N 23.893 -26.462 26.405 -6.220 -2.120 -1.815 H18 EKS 58 EKS H19 H19 H 0 1 N N N 21.972 -29.621 28.550 -8.107 -1.672 1.984 H19 EKS 59 EKS H20 H20 H 0 1 N N N 21.530 -30.791 26.428 -6.970 0.491 2.293 H20 EKS 60 EKS H21 H21 H 0 1 N N N 22.509 -31.953 24.896 -6.018 2.556 -1.234 H21 EKS 61 EKS H22 H22 H 0 1 N N N 22.602 -31.999 23.102 -7.028 2.884 0.194 H22 EKS 62 EKS H23 H23 H 0 1 N N N 23.944 -31.276 24.053 -5.499 3.766 -0.036 H23 EKS 63 EKS H24 H24 H 0 1 N N N 24.936 -26.806 30.247 -6.258 -4.501 0.608 H24 EKS 64 EKS H25 H25 H 0 1 N N N 25.053 -28.376 29.382 -7.386 -5.416 -0.421 H25 EKS 65 EKS H26 H26 H 0 1 N N N 25.330 -26.839 28.495 -6.261 -4.248 -1.154 H26 EKS 66 EKS H27 H27 H 0 1 N N N 22.611 -27.400 31.017 -9.545 -2.861 1.212 H27 EKS 67 EKS H28 H28 H 0 1 N N N 21.347 -27.856 29.825 -9.304 -4.607 0.961 H28 EKS 68 EKS H29 H29 H 0 1 N N N 22.718 -28.970 30.151 -8.176 -3.691 1.990 H29 EKS 69 EKS H30 H30 H 0 1 N N N 22.995 -25.265 29.777 -8.183 -3.083 -2.246 H30 EKS 70 EKS H31 H31 H 0 1 N N N 23.381 -25.302 28.023 -9.308 -4.251 -1.513 H31 EKS 71 EKS H32 H32 H 0 1 N N N 21.731 -25.732 28.589 -9.549 -2.506 -1.262 H32 EKS 72 EKS H33 H33 H 0 1 N N N 30.829 -22.141 15.788 6.342 -3.168 2.710 H33 EKS 73 EKS H34 H34 H 0 1 N N N 30.914 -22.755 14.102 6.176 -1.411 2.947 H34 EKS 74 EKS H35 H35 H 0 1 N N N 30.089 -21.198 14.450 5.098 -2.263 1.815 H35 EKS 75 EKS H36 H36 H 0 1 N N N 27.301 -23.555 13.756 9.207 -1.561 0.864 H36 EKS 76 EKS H37 H37 H 0 1 N N N 28.076 -22.004 13.289 8.470 -0.860 2.325 H37 EKS 77 EKS H38 H38 H 0 1 N N N 28.901 -23.561 12.941 8.806 -2.606 2.247 H38 EKS 78 EKS H39 H39 H 0 1 N N N 23.593 -29.444 22.441 -3.660 0.968 -0.571 H39 EKS 79 EKS H40 H40 H 0 1 N N N 29.550 -25.534 16.907 7.510 -5.119 0.052 H40 EKS 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 EKS C40 C20 SING N N 1 EKS O23 C21 DOUB N N 2 EKS C39 C20 SING N N 3 EKS C20 C21 SING N N 4 EKS C20 O19 SING N N 5 EKS C11 C08 SING N N 6 EKS C21 O22 SING N N 7 EKS O19 C17 SING N N 8 EKS C18 C17 DOUB Y N 9 EKS C18 C13 SING Y N 10 EKS C12 C13 SING N N 11 EKS C12 N07 SING N N 12 EKS C17 C16 SING Y N 13 EKS C08 N07 SING Y N 14 EKS C08 C09 DOUB Y N 15 EKS C13 C14 DOUB Y N 16 EKS N07 C04 SING Y N 17 EKS C16 C15 DOUB Y N 18 EKS C10 C09 SING N N 19 EKS C14 C15 SING Y N 20 EKS C09 C05 SING Y N 21 EKS C04 C05 DOUB Y N 22 EKS C04 C03 SING Y N 23 EKS C05 C06 SING Y N 24 EKS C03 C02 DOUB Y N 25 EKS C06 C01 DOUB Y N 26 EKS C02 C01 SING Y N 27 EKS C01 C24 SING N N 28 EKS C24 O25 DOUB N N 29 EKS C24 N26 SING N N 30 EKS N26 C27 SING N N 31 EKS C27 C34 SING N N 32 EKS C27 C28 SING N N 33 EKS C29 C28 DOUB Y N 34 EKS C29 C30 SING Y N 35 EKS C28 C33 SING Y N 36 EKS C30 C31 DOUB Y N 37 EKS C33 C32 DOUB Y N 38 EKS C31 C32 SING Y N 39 EKS C31 C35 SING N N 40 EKS C38 C35 SING N N 41 EKS C35 C36 SING N N 42 EKS C35 C37 SING N N 43 EKS C10 H1 SING N N 44 EKS C10 H2 SING N N 45 EKS C10 H3 SING N N 46 EKS C15 H4 SING N N 47 EKS C02 H5 SING N N 48 EKS C03 H6 SING N N 49 EKS C06 H7 SING N N 50 EKS C11 H8 SING N N 51 EKS C11 H9 SING N N 52 EKS C11 H10 SING N N 53 EKS C12 H11 SING N N 54 EKS C12 H12 SING N N 55 EKS C14 H13 SING N N 56 EKS C16 H14 SING N N 57 EKS C18 H15 SING N N 58 EKS C27 H16 SING N N 59 EKS C29 H17 SING N N 60 EKS C30 H18 SING N N 61 EKS C32 H19 SING N N 62 EKS C33 H20 SING N N 63 EKS C34 H21 SING N N 64 EKS C34 H22 SING N N 65 EKS C34 H23 SING N N 66 EKS C36 H24 SING N N 67 EKS C36 H25 SING N N 68 EKS C36 H26 SING N N 69 EKS C37 H27 SING N N 70 EKS C37 H28 SING N N 71 EKS C37 H29 SING N N 72 EKS C38 H30 SING N N 73 EKS C38 H31 SING N N 74 EKS C38 H32 SING N N 75 EKS C39 H33 SING N N 76 EKS C39 H34 SING N N 77 EKS C39 H35 SING N N 78 EKS C40 H36 SING N N 79 EKS C40 H37 SING N N 80 EKS C40 H38 SING N N 81 EKS N26 H39 SING N N 82 EKS O22 H40 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 EKS SMILES ACDLabs 12.01 "Cc3c2c(ccc(C(=O)NC(c1ccc(cc1)C(C)(C)C)C)c2)n(c3C)Cc4cccc(c4)OC(C(O)=O)(C)C" EKS InChI InChI 1.03 "InChI=1S/C34H40N2O4/c1-21-23(3)36(20-24-10-9-11-28(18-24)40-34(7,8)32(38)39)30-17-14-26(19-29(21)30)31(37)35-22(2)25-12-15-27(16-13-25)33(4,5)6/h9-19,22H,20H2,1-8H3,(H,35,37)(H,38,39)/t22-/m0/s1" EKS InChIKey InChI 1.03 DLXSTRGKTJFVEB-QFIPXVFZSA-N EKS SMILES_CANONICAL CACTVS 3.385 "C[C@H](NC(=O)c1ccc2n(Cc3cccc(OC(C)(C)C(O)=O)c3)c(C)c(C)c2c1)c4ccc(cc4)C(C)(C)C" EKS SMILES CACTVS 3.385 "C[CH](NC(=O)c1ccc2n(Cc3cccc(OC(C)(C)C(O)=O)c3)c(C)c(C)c2c1)c4ccc(cc4)C(C)(C)C" EKS SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1c(n(c2c1cc(cc2)C(=O)N[C@@H](C)c3ccc(cc3)C(C)(C)C)Cc4cccc(c4)OC(C)(C)C(=O)O)C" EKS SMILES "OpenEye OEToolkits" 2.0.6 "Cc1c(n(c2c1cc(cc2)C(=O)NC(C)c3ccc(cc3)C(C)(C)C)Cc4cccc(c4)OC(C)(C)C(=O)O)C" # 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 EKS "SYSTEMATIC NAME" ACDLabs 12.01 "2-{3-[(5-{[(1S)-1-(4-tert-butylphenyl)ethyl]carbamoyl}-2,3-dimethyl-1H-indol-1-yl)methyl]phenoxy}-2-methylpropanoic acid" EKS "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-[3-[[5-[[(1~{S})-1-(4-~{tert}-butylphenyl)ethyl]carbamoyl]-2,3-dimethyl-indol-1-yl]methyl]phenoxy]-2-methyl-propanoic 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 EKS "Create component" 2018-01-18 RCSB EKS "Initial release" 2018-08-01 RCSB #