data_EKP # _chem_comp.id EKP _chem_comp.name "2-{4-[(5-{[(1R)-1-(3-cyclopropylphenyl)ethyl]carbamoyl}-2,3-dimethyl-1H-indol-1-yl)methyl]phenyl}-2-methylpropanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C33 H36 N2 O3" _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 508.651 _chem_comp.one_letter_code ? _chem_comp.three_letter_code EKP _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 6C5T _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 EKP C10 C1 C 0 1 N N R 21.143 -28.855 24.777 -4.690 -0.045 -1.421 C10 EKP 1 EKP C13 C2 C 0 1 N N N 20.130 -27.576 22.794 -2.593 -1.263 -1.184 C13 EKP 2 EKP C17 C3 C 0 1 Y N N 21.767 -26.818 19.423 0.341 -0.804 1.102 C17 EKP 3 EKP C20 C4 C 0 1 Y N N 19.327 -26.362 20.698 -0.460 -2.515 -0.957 C20 EKP 4 EKP C22 C5 C 0 1 Y N N 19.529 -25.015 17.293 2.804 -3.364 0.393 C22 EKP 5 EKP C24 C6 C 0 1 N N N 17.298 -24.659 18.613 1.899 -4.812 -1.495 C24 EKP 6 EKP C26 C7 C 0 1 N N N 21.769 -25.639 16.546 3.201 -1.651 2.191 C26 EKP 7 EKP C28 C8 C 0 1 Y N N 24.129 -24.951 16.179 3.628 0.717 1.504 C28 EKP 8 EKP C01 C9 C 0 1 Y N N 19.231 -26.767 27.346 -7.784 0.968 0.492 C01 EKP 9 EKP C02 C10 C 0 1 Y N N 20.274 -26.136 28.019 -7.294 1.983 1.292 C02 EKP 10 EKP C03 C11 C 0 1 Y N N 21.590 -26.385 27.642 -5.961 2.343 1.212 C03 EKP 11 EKP C04 C12 C 0 1 Y N N 21.864 -27.260 26.595 -5.119 1.688 0.334 C04 EKP 12 EKP C05 C13 C 0 1 Y N N 20.824 -27.885 25.910 -5.610 0.673 -0.467 C05 EKP 13 EKP C06 C14 C 0 1 Y N N 19.507 -27.646 26.299 -6.940 0.309 -0.383 C06 EKP 14 EKP C07 C15 C 0 1 N N N 17.779 -26.495 27.762 -9.236 0.576 0.578 C07 EKP 15 EKP C08 C16 C 0 1 N N N 17.562 -25.300 28.679 -10.278 1.649 0.259 C08 EKP 16 EKP C09 C17 C 0 1 N N N 17.460 -26.713 29.234 -10.069 1.191 1.704 C09 EKP 17 EKP C12 C18 C 0 1 N N N 20.139 -29.994 24.787 -4.509 0.797 -2.685 C12 EKP 18 EKP C14 C19 C 0 1 Y N N 20.346 -27.049 21.370 -1.281 -1.472 -0.540 C14 EKP 19 EKP C16 C20 C 0 1 Y N N 21.564 -27.281 20.723 -0.863 -0.618 0.490 C16 EKP 20 EKP C18 C21 C 0 1 Y N N 20.744 -26.121 18.749 1.176 -1.847 0.705 C18 EKP 21 EKP C19 C22 C 0 1 Y N N 19.532 -25.893 19.385 0.770 -2.708 -0.333 C19 EKP 22 EKP C23 C23 C 0 1 Y N N 18.731 -25.167 18.433 1.856 -3.678 -0.503 C23 EKP 23 EKP C25 C24 C 0 1 N N N 19.112 -24.305 16.006 4.105 -4.102 0.571 C25 EKP 24 EKP C27 C25 C 0 1 Y N N 22.849 -24.547 16.543 4.087 -0.583 1.606 C27 EKP 25 EKP C29 C26 C 0 1 Y N N 25.168 -24.034 16.135 4.440 1.696 0.962 C29 EKP 26 EKP C30 C27 C 0 1 Y N N 24.920 -22.703 16.442 5.710 1.376 0.522 C30 EKP 27 EKP C31 C28 C 0 1 Y N N 23.636 -22.287 16.803 6.170 0.076 0.624 C31 EKP 28 EKP C32 C29 C 0 1 Y N N 22.588 -23.211 16.849 5.360 -0.902 1.172 C32 EKP 29 EKP C33 C30 C 0 1 N N N 26.103 -21.714 16.382 6.595 2.443 -0.069 C33 EKP 30 EKP C34 C31 C 0 1 N N N 27.030 -22.013 17.569 6.829 3.543 0.967 C34 EKP 31 EKP C35 C32 C 0 1 N N N 25.583 -20.268 16.456 7.936 1.828 -0.473 C35 EKP 32 EKP C36 C33 C 0 1 N N N 26.884 -21.925 15.082 5.926 3.032 -1.285 C36 EKP 33 EKP N11 N1 N 0 1 N N N 21.208 -28.277 23.461 -3.388 -0.252 -0.781 N11 EKP 34 EKP N21 N2 N 0 1 Y N N 20.709 -25.571 17.517 2.414 -2.273 1.122 N21 EKP 35 EKP O15 O1 O 0 1 N N N 19.047 -27.422 23.329 -2.956 -2.003 -2.078 O15 EKP 36 EKP O37 O2 O 0 1 N N N 26.609 -21.243 14.054 4.843 2.627 -1.635 O37 EKP 37 EKP O38 O3 O 0 1 N N N 27.810 -22.783 15.035 6.534 4.007 -1.979 O38 EKP 38 EKP H1 H1 H 0 1 N N N 22.126 -29.294 25.001 -5.123 -1.010 -1.685 H1 EKP 39 EKP H2 H2 H 0 1 N N N 22.712 -26.994 18.931 0.651 -0.139 1.895 H2 EKP 40 EKP H3 H3 H 0 1 N N N 18.380 -26.191 21.188 -0.778 -3.176 -1.750 H3 EKP 41 EKP H4 H4 H 0 1 N N N 16.590 -25.432 18.281 1.464 -5.704 -1.045 H4 EKP 42 EKP H5 H5 H 0 1 N N N 17.121 -24.431 19.674 1.332 -4.539 -2.384 H5 EKP 43 EKP H6 H6 H 0 1 N N N 17.154 -23.748 18.013 2.934 -5.013 -1.771 H6 EKP 44 EKP H7 H7 H 0 1 N N N 21.297 -25.628 15.553 3.816 -2.409 2.676 H7 EKP 45 EKP H8 H8 H 0 1 N N N 22.283 -26.600 16.697 2.529 -1.205 2.924 H8 EKP 46 EKP H9 H9 H 0 1 N N N 24.315 -25.985 15.929 2.634 0.967 1.844 H9 EKP 47 EKP H10 H10 H 0 1 N N N 20.062 -25.456 28.831 -7.951 2.495 1.979 H10 EKP 48 EKP H11 H11 H 0 1 N N N 22.401 -25.898 28.163 -5.578 3.137 1.837 H11 EKP 49 EKP H12 H12 H 0 1 N N N 22.888 -27.456 26.312 -4.078 1.970 0.271 H12 EKP 50 EKP H13 H13 H 0 1 N N N 18.697 -28.144 25.787 -7.321 -0.490 -1.002 H13 EKP 51 EKP H14 H14 H 0 1 N N N 16.991 -26.726 27.030 -9.464 -0.450 0.286 H14 EKP 52 EKP H15 H15 H 0 1 N N N 18.412 -24.659 28.958 -9.913 2.640 -0.013 H15 EKP 53 EKP H16 H16 H 0 1 N N N 16.657 -24.684 28.574 -11.192 1.331 -0.242 H16 EKP 54 EKP H17 H17 H 0 1 N N N 16.481 -27.118 29.531 -10.845 0.572 2.153 H17 EKP 55 EKP H18 H18 H 0 1 N N N 18.236 -27.094 29.914 -9.566 1.881 2.383 H18 EKP 56 EKP H19 H19 H 0 1 N N N 20.092 -30.433 25.794 -4.077 1.762 -2.421 H19 EKP 57 EKP H20 H20 H 0 1 N N N 19.147 -29.610 24.508 -3.844 0.277 -3.375 H20 EKP 58 EKP H21 H21 H 0 1 N N N 20.451 -30.764 24.066 -5.478 0.951 -3.161 H21 EKP 59 EKP H22 H22 H 0 1 N N N 22.350 -27.820 21.231 -1.501 0.195 0.803 H22 EKP 60 EKP H23 H23 H 0 1 N N N 18.654 -25.031 15.318 3.974 -4.900 1.302 H23 EKP 61 EKP H24 H24 H 0 1 N N N 18.385 -23.514 16.243 4.413 -4.531 -0.383 H24 EKP 62 EKP H25 H25 H 0 1 N N N 19.998 -23.858 15.530 4.871 -3.410 0.922 H25 EKP 63 EKP H26 H26 H 0 1 N N N 26.164 -24.353 15.864 4.081 2.712 0.882 H26 EKP 64 EKP H27 H27 H 0 1 N N N 23.453 -21.251 17.047 7.162 -0.175 0.280 H27 EKP 65 EKP H28 H28 H 0 1 N N N 21.591 -22.895 17.118 5.719 -1.918 1.252 H28 EKP 66 EKP H29 H29 H 0 1 N N N 26.481 -21.865 18.510 7.312 3.117 1.846 H29 EKP 67 EKP H30 H30 H 0 1 N N N 27.379 -23.054 17.508 7.469 4.315 0.539 H30 EKP 68 EKP H31 H31 H 0 1 N N N 27.895 -21.334 17.539 5.873 3.982 1.255 H31 EKP 69 EKP H32 H32 H 0 1 N N N 25.024 -20.126 17.393 7.769 1.044 -1.212 H32 EKP 70 EKP H33 H33 H 0 1 N N N 26.433 -19.571 16.428 8.576 2.600 -0.901 H33 EKP 71 EKP H34 H34 H 0 1 N N N 24.920 -20.073 15.600 8.420 1.402 0.406 H34 EKP 72 EKP H35 H35 H 0 1 N N N 22.071 -28.367 22.964 -3.099 0.338 -0.068 H35 EKP 73 EKP H36 H36 H 0 1 N N N 28.193 -22.789 14.166 6.067 4.353 -2.751 H36 EKP 74 # 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 EKP O37 C36 DOUB N N 1 EKP O38 C36 SING N N 2 EKP C36 C33 SING N N 3 EKP C25 C22 SING N N 4 EKP C29 C28 DOUB Y N 5 EKP C29 C30 SING Y N 6 EKP C28 C27 SING Y N 7 EKP C33 C30 SING N N 8 EKP C33 C35 SING N N 9 EKP C33 C34 SING N N 10 EKP C30 C31 DOUB Y N 11 EKP C27 C26 SING N N 12 EKP C27 C32 DOUB Y N 13 EKP C26 N21 SING N N 14 EKP C31 C32 SING Y N 15 EKP C22 N21 SING Y N 16 EKP C22 C23 DOUB Y N 17 EKP N21 C18 SING Y N 18 EKP C23 C24 SING N N 19 EKP C23 C19 SING Y N 20 EKP C18 C19 DOUB Y N 21 EKP C18 C17 SING Y N 22 EKP C19 C20 SING Y N 23 EKP C17 C16 DOUB Y N 24 EKP C20 C14 DOUB Y N 25 EKP C16 C14 SING Y N 26 EKP C14 C13 SING N N 27 EKP C13 O15 DOUB N N 28 EKP C13 N11 SING N N 29 EKP N11 C10 SING N N 30 EKP C10 C12 SING N N 31 EKP C10 C05 SING N N 32 EKP C05 C06 DOUB Y N 33 EKP C05 C04 SING Y N 34 EKP C06 C01 SING Y N 35 EKP C04 C03 DOUB Y N 36 EKP C01 C07 SING N N 37 EKP C01 C02 DOUB Y N 38 EKP C03 C02 SING Y N 39 EKP C07 C08 SING N N 40 EKP C07 C09 SING N N 41 EKP C08 C09 SING N N 42 EKP C10 H1 SING N N 43 EKP C17 H2 SING N N 44 EKP C20 H3 SING N N 45 EKP C24 H4 SING N N 46 EKP C24 H5 SING N N 47 EKP C24 H6 SING N N 48 EKP C26 H7 SING N N 49 EKP C26 H8 SING N N 50 EKP C28 H9 SING N N 51 EKP C02 H10 SING N N 52 EKP C03 H11 SING N N 53 EKP C04 H12 SING N N 54 EKP C06 H13 SING N N 55 EKP C07 H14 SING N N 56 EKP C08 H15 SING N N 57 EKP C08 H16 SING N N 58 EKP C09 H17 SING N N 59 EKP C09 H18 SING N N 60 EKP C12 H19 SING N N 61 EKP C12 H20 SING N N 62 EKP C12 H21 SING N N 63 EKP C16 H22 SING N N 64 EKP C25 H23 SING N N 65 EKP C25 H24 SING N N 66 EKP C25 H25 SING N N 67 EKP C29 H26 SING N N 68 EKP C31 H27 SING N N 69 EKP C32 H28 SING N N 70 EKP C34 H29 SING N N 71 EKP C34 H30 SING N N 72 EKP C34 H31 SING N N 73 EKP C35 H32 SING N N 74 EKP C35 H33 SING N N 75 EKP C35 H34 SING N N 76 EKP N11 H35 SING N N 77 EKP O38 H36 SING N N 78 # 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 EKP SMILES ACDLabs 12.01 "C(C)(c2cccc(C1CC1)c2)NC(=O)c3cc4c(cc3)n(c(c4C)C)Cc5ccc(cc5)C(C)(C)C(=O)O" EKP InChI InChI 1.03 "InChI=1S/C33H36N2O3/c1-20-22(3)35(19-23-9-14-28(15-10-23)33(4,5)32(37)38)30-16-13-27(18-29(20)30)31(36)34-21(2)25-7-6-8-26(17-25)24-11-12-24/h6-10,13-18,21,24H,11-12,19H2,1-5H3,(H,34,36)(H,37,38)/t21-/m1/s1" EKP InChIKey InChI 1.03 DVWSHWWLAFDNHD-OAQYLSRUSA-N EKP SMILES_CANONICAL CACTVS 3.385 "C[C@@H](NC(=O)c1ccc2n(Cc3ccc(cc3)C(C)(C)C(O)=O)c(C)c(C)c2c1)c4cccc(c4)C5CC5" EKP SMILES CACTVS 3.385 "C[CH](NC(=O)c1ccc2n(Cc3ccc(cc3)C(C)(C)C(O)=O)c(C)c(C)c2c1)c4cccc(c4)C5CC5" EKP SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1c(n(c2c1cc(cc2)C(=O)N[C@H](C)c3cccc(c3)C4CC4)Cc5ccc(cc5)C(C)(C)C(=O)O)C" EKP SMILES "OpenEye OEToolkits" 2.0.6 "Cc1c(n(c2c1cc(cc2)C(=O)NC(C)c3cccc(c3)C4CC4)Cc5ccc(cc5)C(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 EKP "SYSTEMATIC NAME" ACDLabs 12.01 "2-{4-[(5-{[(1R)-1-(3-cyclopropylphenyl)ethyl]carbamoyl}-2,3-dimethyl-1H-indol-1-yl)methyl]phenyl}-2-methylpropanoic acid" EKP "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-[4-[[5-[[(1~{R})-1-(3-cyclopropylphenyl)ethyl]carbamoyl]-2,3-dimethyl-indol-1-yl]methyl]phenyl]-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 EKP "Create component" 2018-01-18 RCSB EKP "Initial release" 2018-08-01 RCSB #