data_QEA # _chem_comp.id QEA _chem_comp.name "tert-butyl [(2R)-1-(1H-indol-3-yl)-3-{[(2S)-1-oxo-3-phenyl-1-{[2-(pyridin-3-yl)ethyl]amino}propan-2-yl]sulfanyl}propan-2-yl]carbamate" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C32 H38 N4 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-10-18 _chem_comp.pdbx_modified_date 2020-01-31 _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 558.734 _chem_comp.one_letter_code ? _chem_comp.three_letter_code QEA _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 6UNH _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 QEA C10 C1 C 0 1 N N N -13.676 -32.704 -8.391 1.608 0.804 0.422 C10 QEA 1 QEA C12 C2 C 0 1 N N S -15.232 -31.414 -5.909 -1.217 0.859 0.150 C12 QEA 2 QEA C13 C3 C 0 1 N N N -14.766 -30.127 -6.636 -1.288 2.355 0.460 C13 QEA 3 QEA C14 C4 C 0 1 Y N N -13.489 -29.520 -6.176 -2.466 2.627 1.360 C14 QEA 4 QEA C01 C5 C 0 1 N N N -16.575 -29.904 -12.149 1.138 -3.927 1.751 C01 QEA 5 QEA C02 C6 C 0 1 N N N -15.291 -29.819 -12.995 2.500 -4.195 1.108 C02 QEA 6 QEA C03 C7 C 0 1 N N N -15.058 -28.359 -13.475 3.599 -4.055 2.164 C03 QEA 7 QEA C04 C8 C 0 1 N N N -15.524 -30.650 -14.269 2.523 -5.612 0.533 C04 QEA 8 QEA C06 C9 C 0 1 N N N -13.824 -29.936 -11.030 2.740 -1.934 0.383 C06 QEA 9 QEA C09 C10 C 0 1 N N R -14.215 -32.147 -9.874 2.960 0.425 -0.188 C09 QEA 10 QEA C15 C11 C 0 1 Y N N -13.359 -29.016 -4.857 -2.346 2.456 2.727 C15 QEA 11 QEA C16 C12 C 0 1 Y N N -12.141 -28.452 -4.435 -3.426 2.705 3.552 C16 QEA 12 QEA C17 C13 C 0 1 Y N N -11.043 -28.383 -5.305 -4.627 3.124 3.011 C17 QEA 13 QEA C18 C14 C 0 1 Y N N -11.169 -28.885 -6.610 -4.748 3.295 1.645 C18 QEA 14 QEA C19 C15 C 0 1 Y N N -12.384 -29.452 -7.043 -3.665 3.052 0.820 C19 QEA 15 QEA C20 C16 C 0 1 N N N -16.765 -31.370 -5.342 -2.421 0.456 -0.662 C20 QEA 16 QEA C23 C17 C 0 1 N N N -17.735 -30.166 -7.384 -4.774 -0.152 -0.843 C23 QEA 17 QEA C24 C18 C 0 1 N N N -18.350 -28.764 -7.443 -5.977 -0.333 0.084 C24 QEA 18 QEA C25 C19 C 0 1 Y N N -18.980 -28.400 -8.737 -7.181 -0.735 -0.728 C25 QEA 19 QEA C26 C20 C 0 1 Y N N -20.383 -28.373 -8.901 -7.455 -2.070 -0.960 C26 QEA 20 QEA C28 C21 C 0 1 Y N N -20.170 -27.782 -11.133 -9.333 -1.541 -2.184 C28 QEA 21 QEA C29 C22 C 0 1 Y N N -18.767 -27.791 -11.064 -9.127 -0.188 -1.989 C29 QEA 22 QEA C30 C23 C 0 1 Y N N -18.170 -28.101 -9.844 -8.031 0.229 -1.248 C30 QEA 23 QEA C31 C24 C 0 1 N N N -15.408 -32.981 -10.578 4.069 0.675 0.835 C31 QEA 24 QEA C32 C25 C 0 1 Y N N -16.818 -32.960 -10.133 5.409 0.419 0.195 C32 QEA 25 QEA C33 C26 C 0 1 Y N N -17.234 -32.755 -8.831 6.112 -0.723 0.243 C33 QEA 26 QEA C35 C27 C 0 1 Y N N -19.124 -33.096 -10.013 7.359 0.687 -0.984 C35 QEA 27 QEA C36 C28 C 0 1 Y N N -18.023 -33.207 -10.918 6.190 1.369 -0.602 C36 QEA 28 QEA C37 C29 C 0 1 Y N N -18.314 -33.498 -12.264 5.992 2.691 -1.004 C37 QEA 29 QEA C38 C30 C 0 1 Y N N -19.645 -33.659 -12.621 6.937 3.317 -1.768 C38 QEA 30 QEA C39 C31 C 0 1 Y N N -20.696 -33.543 -11.682 8.092 2.648 -2.147 C39 QEA 31 QEA C40 C32 C 0 1 Y N N -20.459 -33.256 -10.370 8.308 1.343 -1.762 C40 QEA 32 QEA N08 N1 N 0 1 N N N -14.397 -30.655 -9.965 2.948 -0.992 -0.559 N08 QEA 33 QEA N22 N2 N 0 1 N N N -17.837 -30.802 -6.064 -3.604 0.240 -0.053 N22 QEA 34 QEA N27 N3 N 0 1 Y N N -20.973 -28.058 -10.072 -8.506 -2.430 -1.670 N27 QEA 35 QEA N34 N4 N 0 1 Y N N -18.632 -32.818 -8.758 7.281 -0.582 -0.455 N34 QEA 36 QEA O05 O1 O 0 1 N N N -14.183 -30.414 -12.282 2.730 -3.236 0.042 O05 QEA 37 QEA O07 O2 O 0 1 N N N -12.808 -29.257 -10.930 2.563 -1.607 1.540 O07 QEA 38 QEA O21 O3 O 0 1 N N N -17.084 -31.843 -4.259 -2.326 0.327 -1.864 O21 QEA 39 QEA S11 S1 S 0 1 N N N -14.878 -33.018 -6.961 0.293 0.507 -0.791 S11 QEA 40 QEA H1 H1 H 0 1 N N N -13.166 -33.659 -8.584 1.428 0.197 1.309 H1 QEA 41 QEA H2 H2 H 0 1 N N N -12.946 -31.965 -8.028 1.617 1.858 0.698 H2 QEA 42 QEA H3 H3 H 0 1 N N N -14.585 -31.538 -5.028 -1.204 0.295 1.083 H3 QEA 43 QEA H4 H4 H 0 1 N N N -15.556 -29.372 -6.514 -0.371 2.667 0.959 H4 QEA 44 QEA H5 H5 H 0 1 N N N -14.653 -30.370 -7.703 -1.405 2.914 -0.469 H5 QEA 45 QEA H6 H6 H 0 1 N N N -16.446 -29.320 -11.226 0.356 -4.026 0.999 H6 QEA 46 QEA H7 H7 H 0 1 N N N -17.420 -29.499 -12.724 0.966 -4.646 2.551 H7 QEA 47 QEA H8 H8 H 0 1 N N N -16.776 -30.955 -11.892 1.122 -2.917 2.161 H8 QEA 48 QEA H9 H9 H 0 1 N N N -14.884 -27.710 -12.604 3.583 -3.045 2.574 H9 QEA 49 QEA H10 H10 H 0 1 N N N -14.181 -28.327 -14.138 3.427 -4.775 2.965 H10 QEA 50 QEA H11 H11 H 0 1 N N N -15.945 -28.007 -14.023 4.569 -4.246 1.706 H11 QEA 51 QEA H12 H12 H 0 1 N N N -15.696 -31.701 -13.995 3.494 -5.803 0.075 H12 QEA 52 QEA H13 H13 H 0 1 N N N -16.403 -30.262 -14.804 2.351 -6.332 1.334 H13 QEA 53 QEA H14 H14 H 0 1 N N N -14.639 -30.581 -14.919 1.741 -5.712 -0.219 H14 QEA 54 QEA H15 H15 H 0 1 N N N -13.355 -32.348 -10.530 3.140 1.031 -1.076 H15 QEA 55 QEA H16 H16 H 0 1 N N N -14.196 -29.065 -4.176 -1.408 2.128 3.149 H16 QEA 56 QEA H17 H17 H 0 1 N N N -12.051 -28.068 -3.430 -3.332 2.571 4.620 H17 QEA 57 QEA H18 H18 H 0 1 N N N -10.111 -27.949 -4.975 -5.471 3.318 3.656 H18 QEA 58 QEA H19 H19 H 0 1 N N N -10.329 -28.836 -7.287 -5.686 3.622 1.222 H19 QEA 59 QEA H20 H20 H 0 1 N N N -12.467 -29.837 -8.048 -3.760 3.185 -0.248 H20 QEA 60 QEA H21 H21 H 0 1 N N N -18.252 -30.803 -8.117 -4.567 -1.090 -1.358 H21 QEA 61 QEA H22 H22 H 0 1 N N N -16.671 -30.090 -7.651 -4.993 0.625 -1.576 H22 QEA 62 QEA H23 H23 H 0 1 N N N -17.553 -28.035 -7.236 -5.758 -1.109 0.817 H23 QEA 63 QEA H24 H24 H 0 1 N N N -19.120 -28.698 -6.660 -6.184 0.605 0.599 H24 QEA 64 QEA H25 H25 H 0 1 N N N -21.008 -28.614 -8.054 -6.800 -2.827 -0.555 H25 QEA 65 QEA H26 H26 H 0 1 N N N -20.635 -27.543 -12.078 -10.184 -1.873 -2.760 H26 QEA 66 QEA H27 H27 H 0 1 N N N -18.167 -27.564 -11.933 -9.808 0.535 -2.413 H27 QEA 67 QEA H28 H28 H 0 1 N N N -17.094 -28.111 -9.751 -7.845 1.279 -1.080 H28 QEA 68 QEA H29 H29 H 0 1 N N N -15.099 -34.036 -10.533 4.021 1.709 1.177 H29 QEA 69 QEA H30 H30 H 0 1 N N N -15.423 -32.648 -11.626 3.938 0.005 1.684 H30 QEA 70 QEA H31 H31 H 0 1 N N N -16.578 -32.573 -7.993 5.801 -1.622 0.755 H31 QEA 71 QEA H32 H32 H 0 1 N N N -17.526 -33.593 -12.996 5.095 3.218 -0.713 H32 QEA 72 QEA H33 H33 H 0 1 N N N -19.886 -33.880 -13.650 6.783 4.340 -2.078 H33 QEA 73 QEA H34 H34 H 0 1 N N N -21.714 -33.686 -12.013 8.830 3.155 -2.751 H34 QEA 74 QEA H35 H35 H 0 1 N N N -21.259 -33.159 -9.651 9.210 0.831 -2.062 H35 QEA 75 QEA H36 H36 H 0 1 N N N -14.927 -30.174 -9.266 3.089 -1.253 -1.483 H36 QEA 76 QEA H37 H37 H 0 1 N N N -18.742 -30.836 -5.641 -3.680 0.343 0.908 H37 QEA 77 QEA H38 H38 H 0 1 N N N -19.180 -32.684 -7.933 7.953 -1.273 -0.562 H38 QEA 78 # # 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 QEA C04 C02 SING N N 1 QEA C03 C02 SING N N 2 QEA C02 O05 SING N N 3 QEA C02 C01 SING N N 4 QEA C38 C37 DOUB Y N 5 QEA C38 C39 SING Y N 6 QEA O05 C06 SING N N 7 QEA C37 C36 SING Y N 8 QEA C39 C40 DOUB Y N 9 QEA C28 C29 DOUB Y N 10 QEA C28 N27 SING Y N 11 QEA C29 C30 SING Y N 12 QEA C06 O07 DOUB N N 13 QEA C06 N08 SING N N 14 QEA C36 C32 SING Y N 15 QEA C36 C35 DOUB Y N 16 QEA C31 C32 SING N N 17 QEA C31 C09 SING N N 18 QEA C40 C35 SING Y N 19 QEA C32 C33 DOUB Y N 20 QEA N27 C26 DOUB Y N 21 QEA C35 N34 SING Y N 22 QEA N08 C09 SING N N 23 QEA C09 C10 SING N N 24 QEA C30 C25 DOUB Y N 25 QEA C26 C25 SING Y N 26 QEA C33 N34 SING Y N 27 QEA C25 C24 SING N N 28 QEA C10 S11 SING N N 29 QEA C24 C23 SING N N 30 QEA C23 N22 SING N N 31 QEA C19 C18 DOUB Y N 32 QEA C19 C14 SING Y N 33 QEA S11 C12 SING N N 34 QEA C13 C14 SING N N 35 QEA C13 C12 SING N N 36 QEA C18 C17 SING Y N 37 QEA C14 C15 DOUB Y N 38 QEA N22 C20 SING N N 39 QEA C12 C20 SING N N 40 QEA C20 O21 DOUB N N 41 QEA C17 C16 DOUB Y N 42 QEA C15 C16 SING Y N 43 QEA C10 H1 SING N N 44 QEA C10 H2 SING N N 45 QEA C12 H3 SING N N 46 QEA C13 H4 SING N N 47 QEA C13 H5 SING N N 48 QEA C01 H6 SING N N 49 QEA C01 H7 SING N N 50 QEA C01 H8 SING N N 51 QEA C03 H9 SING N N 52 QEA C03 H10 SING N N 53 QEA C03 H11 SING N N 54 QEA C04 H12 SING N N 55 QEA C04 H13 SING N N 56 QEA C04 H14 SING N N 57 QEA C09 H15 SING N N 58 QEA C15 H16 SING N N 59 QEA C16 H17 SING N N 60 QEA C17 H18 SING N N 61 QEA C18 H19 SING N N 62 QEA C19 H20 SING N N 63 QEA C23 H21 SING N N 64 QEA C23 H22 SING N N 65 QEA C24 H23 SING N N 66 QEA C24 H24 SING N N 67 QEA C26 H25 SING N N 68 QEA C28 H26 SING N N 69 QEA C29 H27 SING N N 70 QEA C30 H28 SING N N 71 QEA C31 H29 SING N N 72 QEA C31 H30 SING N N 73 QEA C33 H31 SING N N 74 QEA C37 H32 SING N N 75 QEA C38 H33 SING N N 76 QEA C39 H34 SING N N 77 QEA C40 H35 SING N N 78 QEA N08 H36 SING N N 79 QEA N22 H37 SING N N 80 QEA N34 H38 SING N N 81 # # 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 QEA SMILES ACDLabs 12.01 "C(SC(C(=O)NCCc1cnccc1)Cc2ccccc2)C(Cc3cnc4c3cccc4)NC(=O)OC(C)(C)C" QEA InChI InChI 1.03 "InChI=1S/C32H38N4O3S/c1-32(2,3)39-31(38)36-26(19-25-21-35-28-14-8-7-13-27(25)28)22-40-29(18-23-10-5-4-6-11-23)30(37)34-17-15-24-12-9-16-33-20-24/h4-14,16,20-21,26,29,35H,15,17-19,22H2,1-3H3,(H,34,37)(H,36,38)/t26-,29+/m1/s1" QEA InChIKey InChI 1.03 DCMGBSFQWSUWCW-UHSQPCAPSA-N QEA SMILES_CANONICAL CACTVS 3.385 "CC(C)(C)OC(=O)N[C@@H](CS[C@@H](Cc1ccccc1)C(=O)NCCc2cccnc2)Cc3c[nH]c4ccccc34" QEA SMILES CACTVS 3.385 "CC(C)(C)OC(=O)N[CH](CS[CH](Cc1ccccc1)C(=O)NCCc2cccnc2)Cc3c[nH]c4ccccc34" QEA SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)(C)OC(=O)N[C@H](Cc1c[nH]c2c1cccc2)CS[C@@H](Cc3ccccc3)C(=O)NCCc4cccnc4" QEA SMILES "OpenEye OEToolkits" 2.0.7 "CC(C)(C)OC(=O)NC(Cc1c[nH]c2c1cccc2)CSC(Cc3ccccc3)C(=O)NCCc4cccnc4" # # 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 QEA "SYSTEMATIC NAME" ACDLabs 12.01 "tert-butyl [(2R)-1-(1H-indol-3-yl)-3-{[(2S)-1-oxo-3-phenyl-1-{[2-(pyridin-3-yl)ethyl]amino}propan-2-yl]sulfanyl}propan-2-yl]carbamate" QEA "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "~{tert}-butyl ~{N}-[(2~{R})-1-(1~{H}-indol-3-yl)-3-[(2~{S})-1-oxidanylidene-3-phenyl-1-(2-pyridin-3-ylethylamino)propan-2-yl]sulfanyl-propan-2-yl]carbamate" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site QEA "Create component" 2019-10-18 RCSB QEA "Initial release" 2020-02-05 RCSB ##