data_QES # _chem_comp.id QES _chem_comp.name "tert-butyl [(2R)-1-(1H-indol-3-yl)-3-{[(2S)-3-oxo-2-(phenylamino)-3-{[(pyridin-3-yl)methyl]amino}propyl]sulfanyl}propan-2-yl]carbamate" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C31 H37 N5 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 559.722 _chem_comp.one_letter_code ? _chem_comp.three_letter_code QES _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 6UNE _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 QES C01 C1 C 0 1 N N N -23.521 -10.669 -11.145 -2.354 -3.784 -2.404 C01 QES 1 QES C02 C2 C 0 1 N N N -23.570 -12.093 -10.511 -3.695 -3.642 -1.681 C02 QES 2 QES C03 C3 C 0 1 N N N -24.102 -13.006 -11.599 -4.737 -3.074 -2.647 C03 QES 3 QES C04 C4 C 0 1 N N N -24.587 -11.999 -9.353 -4.154 -5.014 -1.184 C04 QES 4 QES C06 C5 C 0 1 N N N -22.109 -13.949 -9.567 -3.141 -1.487 -0.818 C06 QES 5 QES C09 C6 C 0 1 N N R -22.585 -15.874 -7.866 -2.543 0.765 -0.105 C09 QES 6 QES C10 C7 C 0 1 N N N -23.635 -16.033 -6.703 -1.175 0.729 -0.788 C10 QES 7 QES C12 C8 C 0 1 N N N -21.319 -17.636 -5.347 1.561 -0.019 -0.658 C12 QES 8 QES C13 C9 C 0 1 N N S -21.814 -19.093 -5.273 2.693 -0.665 0.143 C13 QES 9 QES C15 C10 C 0 1 Y N N -24.223 -20.111 -5.459 2.996 -2.788 1.386 C15 QES 10 QES C16 C11 C 0 1 Y N N -24.147 -20.791 -4.223 2.764 -4.150 1.536 C16 QES 11 QES C17 C12 C 0 1 Y N N -25.153 -21.664 -3.774 3.352 -4.838 2.579 C17 QES 12 QES C18 C13 C 0 1 Y N N -26.291 -21.894 -4.542 4.171 -4.174 3.473 C18 QES 13 QES C19 C14 C 0 1 Y N N -26.397 -21.231 -5.782 4.404 -2.818 3.327 C19 QES 14 QES C20 C15 C 0 1 Y N N -25.376 -20.358 -6.226 3.819 -2.124 2.286 C20 QES 15 QES C21 C16 C 0 1 N N N -20.792 -20.114 -5.854 3.992 -0.506 -0.604 C21 QES 16 QES C24 C17 C 0 1 N N N -20.271 -22.432 -6.818 5.927 0.815 -1.273 C24 QES 17 QES C25 C18 C 0 1 Y N N -19.846 -22.449 -8.308 6.470 2.202 -1.046 C25 QES 18 QES C26 C19 C 0 1 Y N N -18.496 -22.682 -8.656 7.320 2.456 0.015 C26 QES 19 QES C28 C20 C 0 1 Y N N -18.871 -22.507 -10.960 7.493 4.677 -0.570 C28 QES 20 QES C29 C21 C 0 1 Y N N -20.241 -22.270 -10.732 6.654 4.498 -1.654 C29 QES 21 QES C30 C22 C 0 1 Y N N -20.706 -22.251 -9.399 6.130 3.238 -1.901 C30 QES 22 QES C31 C23 C 0 1 N N N -22.862 -16.973 -8.958 -3.558 1.438 -1.031 C31 QES 23 QES C32 C24 C 0 1 Y N N -21.683 -17.597 -9.625 -4.874 1.585 -0.312 C32 QES 24 QES C33 C25 C 0 1 Y N N -21.747 -18.384 -10.807 -5.913 0.737 -0.368 C33 QES 25 QES C35 C26 C 0 1 Y N N -19.521 -18.306 -10.195 -6.569 2.384 1.013 C35 QES 26 QES C36 C27 C 0 1 Y N N -20.256 -17.560 -9.256 -5.261 2.677 0.585 C36 QES 27 QES C37 C28 C 0 1 Y N N -19.535 -16.962 -8.210 -4.622 3.832 1.038 C37 QES 28 QES C38 C29 C 0 1 Y N N -18.155 -17.099 -8.100 -5.271 4.674 1.896 C38 QES 29 QES C39 C30 C 0 1 Y N N -17.440 -17.841 -9.055 -6.561 4.390 2.322 C39 QES 30 QES C40 C31 C 0 1 Y N N -18.110 -18.464 -10.117 -7.210 3.254 1.887 C40 QES 31 QES N08 N1 N 0 1 N N N -22.591 -14.462 -8.327 -2.980 -0.603 0.186 N08 QES 32 QES N14 N2 N 0 1 N N N -23.157 -19.217 -5.900 2.407 -2.090 0.329 N14 QES 33 QES N23 N3 N 0 1 N N N -21.171 -21.374 -6.283 4.664 0.661 -0.547 N23 QES 34 QES N27 N4 N 0 1 Y N N -18.037 -22.707 -9.919 7.799 3.667 0.220 N27 QES 35 QES N34 N5 N 0 1 Y N N -20.420 -18.821 -11.159 -6.933 1.196 0.421 N34 QES 36 QES O05 O1 O 0 1 N N N -22.291 -12.610 -9.969 -3.543 -2.744 -0.551 O05 QES 37 QES O07 O2 O 0 1 N N N -21.264 -14.652 -10.193 -2.924 -1.150 -1.965 O07 QES 38 QES O22 O3 O 0 1 N N N -19.581 -19.804 -5.925 4.433 -1.429 -1.256 O22 QES 39 QES S11 S1 S 0 1 N N N -22.767 -16.459 -5.084 0.028 -0.070 0.310 S11 QES 40 QES H1 H1 H 0 1 N N N -23.141 -9.950 -10.404 -1.611 -4.188 -1.716 H1 QES 41 QES H2 H2 H 0 1 N N N -22.855 -10.680 -12.020 -2.468 -4.458 -3.253 H2 QES 42 QES H3 H3 H 0 1 N N N -24.533 -10.372 -11.458 -2.026 -2.806 -2.758 H3 QES 43 QES H4 H4 H 0 1 N N N -24.163 -14.036 -11.217 -4.851 -3.748 -3.496 H4 QES 44 QES H5 H5 H 0 1 N N N -25.103 -12.668 -11.904 -5.692 -2.973 -2.132 H5 QES 45 QES H6 H6 H 0 1 N N N -23.425 -12.976 -12.466 -4.410 -2.096 -3.001 H6 QES 46 QES H7 H7 H 0 1 N N N -24.192 -11.335 -8.570 -3.411 -5.419 -0.497 H7 QES 47 QES H8 H8 H 0 1 N N N -25.537 -11.594 -9.732 -5.109 -4.913 -0.670 H8 QES 48 QES H9 H9 H 0 1 N N N -24.757 -13.001 -8.932 -4.268 -5.688 -2.033 H9 QES 49 QES H10 H10 H 0 1 N N N -21.595 -16.089 -7.437 -2.470 1.329 0.825 H10 QES 50 QES H11 H11 H 0 1 N N N -24.186 -15.089 -6.581 -1.248 0.165 -1.718 H11 QES 51 QES H12 H12 H 0 1 N N N -24.340 -16.838 -6.959 -0.850 1.746 -1.004 H12 QES 52 QES H13 H13 H 0 1 N N N -20.563 -17.466 -4.566 1.818 1.018 -0.878 H13 QES 53 QES H14 H14 H 0 1 N N N -20.873 -17.451 -6.335 1.420 -0.564 -1.592 H14 QES 54 QES H15 H15 H 0 1 N N N -21.927 -19.335 -4.206 2.772 -0.181 1.117 H15 QES 55 QES H16 H16 H 0 1 N N N -23.281 -20.634 -3.598 2.124 -4.669 0.837 H16 QES 56 QES H17 H17 H 0 1 N N N -25.042 -22.162 -2.822 3.172 -5.897 2.696 H17 QES 57 QES H18 H18 H 0 1 N N N -27.069 -22.560 -4.199 4.629 -4.714 4.288 H18 QES 58 QES H19 H19 H 0 1 N N N -27.268 -21.392 -6.400 5.044 -2.302 4.028 H19 QES 59 QES H20 H20 H 0 1 N N N -25.485 -19.867 -7.182 4.002 -1.066 2.173 H20 QES 60 QES H21 H21 H 0 1 N N N -20.771 -23.393 -6.626 5.754 0.662 -2.338 H21 QES 61 QES H22 H22 H 0 1 N N N -19.343 -22.378 -6.230 6.646 0.079 -0.912 H22 QES 62 QES H23 H23 H 0 1 N N N -17.789 -22.850 -7.857 7.593 1.653 0.684 H23 QES 63 QES H24 H24 H 0 1 N N N -18.488 -22.529 -11.970 7.905 5.655 -0.371 H24 QES 64 QES H25 H25 H 0 1 N N N -20.919 -22.107 -11.557 6.407 5.329 -2.297 H25 QES 65 QES H26 H26 H 0 1 N N N -21.756 -22.079 -9.213 5.472 3.069 -2.740 H26 QES 66 QES H27 H27 H 0 1 N N N -23.477 -16.509 -9.743 -3.190 2.423 -1.319 H27 QES 67 QES H28 H28 H 0 1 N N N -23.432 -17.780 -8.475 -3.697 0.827 -1.923 H28 QES 68 QES H29 H29 H 0 1 N N N -22.648 -18.617 -11.355 -5.940 -0.174 -0.948 H29 QES 69 QES H30 H30 H 0 1 N N N -20.066 -16.380 -7.471 -3.618 4.060 0.712 H30 QES 70 QES H31 H31 H 0 1 N N N -17.632 -16.634 -7.278 -4.777 5.568 2.247 H31 QES 71 QES H32 H32 H 0 1 N N N -16.367 -17.932 -8.970 -7.062 5.065 3.000 H32 QES 72 QES H33 H33 H 0 1 N N N -17.572 -19.045 -10.852 -8.214 3.042 2.224 H33 QES 73 QES H34 H34 H 0 1 N N N -22.979 -13.793 -7.693 -3.154 -0.872 1.102 H34 QES 74 QES H35 H35 H 0 1 N N N -22.981 -19.466 -6.852 1.809 -2.549 -0.282 H35 QES 75 QES H36 H36 H 0 1 N N N -22.145 -21.595 -6.228 4.311 1.398 -0.025 H36 QES 76 QES H37 H37 H 0 1 N N N -20.177 -19.388 -11.946 -7.788 0.752 0.541 H37 QES 77 # # 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 QES C03 C02 SING N N 1 QES N34 C33 SING Y N 2 QES N34 C35 SING Y N 3 QES C01 C02 SING N N 4 QES C28 C29 DOUB Y N 5 QES C28 N27 SING Y N 6 QES C33 C32 DOUB Y N 7 QES C29 C30 SING Y N 8 QES C02 O05 SING N N 9 QES C02 C04 SING N N 10 QES C35 C40 DOUB Y N 11 QES C35 C36 SING Y N 12 QES O07 C06 DOUB N N 13 QES C40 C39 SING Y N 14 QES O05 C06 SING N N 15 QES N27 C26 DOUB Y N 16 QES C32 C36 SING Y N 17 QES C32 C31 SING N N 18 QES C06 N08 SING N N 19 QES C30 C25 DOUB Y N 20 QES C36 C37 DOUB Y N 21 QES C39 C38 DOUB Y N 22 QES C31 C09 SING N N 23 QES C26 C25 SING Y N 24 QES N08 C09 SING N N 25 QES C25 C24 SING N N 26 QES C37 C38 SING Y N 27 QES C09 C10 SING N N 28 QES C24 N23 SING N N 29 QES C10 S11 SING N N 30 QES N23 C21 SING N N 31 QES C20 C19 DOUB Y N 32 QES C20 C15 SING Y N 33 QES O22 C21 DOUB N N 34 QES N14 C15 SING N N 35 QES N14 C13 SING N N 36 QES C21 C13 SING N N 37 QES C19 C18 SING Y N 38 QES C15 C16 DOUB Y N 39 QES C12 C13 SING N N 40 QES C12 S11 SING N N 41 QES C18 C17 DOUB Y N 42 QES C16 C17 SING Y N 43 QES C01 H1 SING N N 44 QES C01 H2 SING N N 45 QES C01 H3 SING N N 46 QES C03 H4 SING N N 47 QES C03 H5 SING N N 48 QES C03 H6 SING N N 49 QES C04 H7 SING N N 50 QES C04 H8 SING N N 51 QES C04 H9 SING N N 52 QES C09 H10 SING N N 53 QES C10 H11 SING N N 54 QES C10 H12 SING N N 55 QES C12 H13 SING N N 56 QES C12 H14 SING N N 57 QES C13 H15 SING N N 58 QES C16 H16 SING N N 59 QES C17 H17 SING N N 60 QES C18 H18 SING N N 61 QES C19 H19 SING N N 62 QES C20 H20 SING N N 63 QES C24 H21 SING N N 64 QES C24 H22 SING N N 65 QES C26 H23 SING N N 66 QES C28 H24 SING N N 67 QES C29 H25 SING N N 68 QES C30 H26 SING N N 69 QES C31 H27 SING N N 70 QES C31 H28 SING N N 71 QES C33 H29 SING N N 72 QES C37 H30 SING N N 73 QES C38 H31 SING N N 74 QES C39 H32 SING N N 75 QES C40 H33 SING N N 76 QES N08 H34 SING N N 77 QES N14 H35 SING N N 78 QES N23 H36 SING N N 79 QES N34 H37 SING N N 80 # # 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 QES SMILES ACDLabs 12.01 "CC(OC(NC(CSCC(C(NCc1cnccc1)=O)Nc2ccccc2)Cc4c3c(cccc3)nc4)=O)(C)C" QES InChI InChI 1.03 "InChI=1S/C31H37N5O3S/c1-31(2,3)39-30(38)36-25(16-23-19-33-27-14-8-7-13-26(23)27)20-40-21-28(35-24-11-5-4-6-12-24)29(37)34-18-22-10-9-15-32-17-22/h4-15,17,19,25,28,33,35H,16,18,20-21H2,1-3H3,(H,34,37)(H,36,38)/t25-,28-/m1/s1" QES InChIKey InChI 1.03 YCHZAYWZVPKZNW-LEAFIULHSA-N QES SMILES_CANONICAL CACTVS 3.385 "CC(C)(C)OC(=O)N[C@@H](CSC[C@@H](Nc1ccccc1)C(=O)NCc2cccnc2)Cc3c[nH]c4ccccc34" QES SMILES CACTVS 3.385 "CC(C)(C)OC(=O)N[CH](CSC[CH](Nc1ccccc1)C(=O)NCc2cccnc2)Cc3c[nH]c4ccccc34" QES SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)(C)OC(=O)N[C@H](Cc1c[nH]c2c1cccc2)CSC[C@H](C(=O)NCc3cccnc3)Nc4ccccc4" QES SMILES "OpenEye OEToolkits" 2.0.7 "CC(C)(C)OC(=O)NC(Cc1c[nH]c2c1cccc2)CSCC(C(=O)NCc3cccnc3)Nc4ccccc4" # # 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 QES "SYSTEMATIC NAME" ACDLabs 12.01 "tert-butyl [(2R)-1-(1H-indol-3-yl)-3-{[(2S)-3-oxo-2-(phenylamino)-3-{[(pyridin-3-yl)methyl]amino}propyl]sulfanyl}propan-2-yl]carbamate" QES "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "~{tert}-butyl ~{N}-[(2~{R})-1-(1~{H}-indol-3-yl)-3-[(2~{S})-3-oxidanylidene-2-phenylazanyl-3-(pyridin-3-ylmethylamino)propyl]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 QES "Create component" 2019-10-18 RCSB QES "Initial release" 2020-02-05 RCSB ##