data_QDY # _chem_comp.id QDY _chem_comp.name "tert-butyl [(2R)-1-(naphthalen-1-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 "C34 H39 N3 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-10-17 _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 569.757 _chem_comp.one_letter_code ? _chem_comp.three_letter_code QDY _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 6UNJ _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 QDY C10 C1 C 0 1 N N N -29.582 -33.795 135.755 -1.524 -0.738 0.432 C10 QDY 1 QDY C12 C2 C 0 1 N N S -28.950 -32.087 133.297 1.303 -0.812 0.169 C12 QDY 2 QDY C13 C3 C 0 1 N N N -28.524 -32.227 131.829 1.365 -2.304 0.505 C13 QDY 3 QDY C14 C4 C 0 1 Y N N -27.047 -32.349 131.623 2.539 -2.566 1.413 C14 QDY 4 QDY C15 C5 C 0 1 Y N N -26.229 -31.223 131.698 2.415 -2.371 2.776 C15 QDY 5 QDY C16 C6 C 0 1 Y N N -24.856 -31.308 131.518 3.492 -2.611 3.609 C16 QDY 6 QDY C17 C7 C 0 1 Y N N -24.255 -32.534 131.268 4.693 -3.045 3.079 C17 QDY 7 QDY C18 C8 C 0 1 Y N N -25.047 -33.667 131.186 4.816 -3.240 1.716 C18 QDY 8 QDY C19 C9 C 0 1 Y N N -26.423 -33.575 131.367 3.738 -3.006 0.883 C19 QDY 9 QDY C01 C10 C 0 1 N N N -22.742 -32.479 136.667 -3.494 4.159 2.086 C01 QDY 10 QDY C02 C11 C 0 1 N N N -23.520 -33.684 136.154 -2.392 4.275 1.031 C02 QDY 11 QDY C03 C12 C 0 1 N N N -23.732 -33.534 134.626 -2.406 5.683 0.432 C03 QDY 12 QDY C04 C13 C 0 1 N N N -22.671 -34.943 136.371 -1.033 4.011 1.682 C04 QDY 13 QDY C06 C14 C 0 1 N N N -25.926 -33.058 136.525 -2.642 2.003 0.343 C06 QDY 14 QDY C09 C15 C 0 1 N N R -28.541 -32.931 136.564 -2.871 -0.363 -0.189 C09 QDY 15 QDY C20 C16 C 0 1 N N N -30.219 -31.242 133.448 2.511 -0.430 -0.646 C20 QDY 16 QDY C23 C17 C 0 1 N N N -31.450 -29.303 134.563 4.867 0.163 -0.830 C23 QDY 17 QDY C24 C18 C 0 1 N N N -31.158 -27.809 134.293 6.069 0.354 0.098 C24 QDY 18 QDY C25 C19 C 0 1 Y N N -29.930 -27.545 133.451 7.277 0.737 -0.718 C25 QDY 19 QDY C26 C20 C 0 1 Y N N -30.005 -27.426 132.052 8.115 -0.237 -1.227 C26 QDY 20 QDY C28 C21 C 0 1 Y N N -27.732 -27.076 131.787 9.470 1.347 -2.207 C28 QDY 21 QDY C29 C22 C 0 1 Y N N -27.537 -27.180 133.167 8.681 2.375 -1.727 C29 QDY 22 QDY C30 C23 C 0 1 Y N N -28.640 -27.417 133.988 7.559 2.070 -0.972 C30 QDY 23 QDY C31 C24 C 0 1 N N N -29.116 -32.577 138.002 -3.985 -0.591 0.835 C31 QDY 24 QDY C32 C25 C 0 1 Y N N -29.378 -31.108 138.292 -5.322 -0.339 0.187 C32 QDY 25 QDY C33 C26 C 0 1 Y N N -30.661 -30.615 138.744 -5.962 -1.362 -0.533 C33 QDY 26 QDY C34 C27 C 0 1 Y N N -31.788 -31.458 138.957 -5.379 -2.634 -0.668 C34 QDY 27 QDY C35 C28 C 0 1 Y N N -32.995 -30.972 139.384 -6.028 -3.601 -1.373 C35 QDY 28 QDY C36 C29 C 0 1 Y N N -33.171 -29.599 139.637 -7.264 -3.349 -1.965 C36 QDY 29 QDY C37 C30 C 0 1 Y N N -32.121 -28.749 139.445 -7.859 -2.130 -1.855 C37 QDY 30 QDY C38 C31 C 0 1 Y N N -30.854 -29.236 138.999 -7.219 -1.107 -1.136 C38 QDY 31 QDY C39 C32 C 0 1 Y N N -29.768 -28.338 138.806 -7.802 0.165 -1.000 C39 QDY 32 QDY C40 C33 C 0 1 Y N N -28.563 -28.813 138.381 -7.153 1.132 -0.296 C40 QDY 33 QDY C41 C34 C 0 1 Y N N -28.370 -30.194 138.124 -5.919 0.879 0.301 C41 QDY 34 QDY N08 N1 N 0 1 N N N -27.230 -33.621 136.651 -2.851 1.047 -0.584 N08 QDY 35 QDY N22 N2 N 0 1 N N N -30.287 -30.171 134.356 3.693 -0.209 -0.037 N22 QDY 36 QDY N27 N3 N 0 1 Y N N -28.956 -27.194 131.227 9.171 0.089 -1.946 N27 QDY 37 QDY O05 O1 O 0 1 N N N -24.830 -33.854 136.790 -2.623 3.300 -0.020 O05 QDY 38 QDY O07 O2 O 0 1 N N N -25.856 -31.875 136.193 -2.469 1.696 1.506 O07 QDY 39 QDY O21 O3 O 0 1 N N N -31.229 -31.444 132.789 2.420 -0.320 -1.850 O21 QDY 40 QDY S11 S1 S 0 1 N N N -29.254 -33.793 133.935 -0.203 -0.469 -0.782 S11 QDY 41 QDY H1 H1 H 0 1 N N N -30.589 -33.388 135.931 -1.342 -0.118 1.309 H1 QDY 42 QDY H2 H2 H 0 1 N N N -29.537 -34.832 136.119 -1.538 -1.788 0.725 H2 QDY 43 QDY H3 H3 H 0 1 N N N -28.131 -31.663 133.896 1.289 -0.232 1.092 H3 QDY 44 QDY H4 H4 H 0 1 N N N -28.875 -31.339 131.283 0.444 -2.602 1.006 H4 QDY 45 QDY H5 H5 H 0 1 N N N -29.004 -33.126 131.416 1.481 -2.878 -0.414 H5 QDY 46 QDY H6 H6 H 0 1 N N N -26.675 -30.261 131.901 1.477 -2.032 3.190 H6 QDY 47 QDY H7 H7 H 0 1 N N N -24.251 -30.415 131.573 3.396 -2.459 4.674 H7 QDY 48 QDY H8 H8 H 0 1 N N N -23.185 -32.603 131.139 5.534 -3.232 3.729 H8 QDY 49 QDY H9 H9 H 0 1 N N N -24.594 -34.626 130.981 5.754 -3.579 1.301 H9 QDY 50 QDY H10 H10 H 0 1 N N N -27.024 -34.471 131.309 3.834 -3.158 -0.182 H10 QDY 51 QDY H11 H11 H 0 1 N N N -22.587 -32.577 137.752 -3.321 4.891 2.874 H11 QDY 52 QDY H12 H12 H 0 1 N N N -21.767 -32.429 136.160 -4.463 4.347 1.622 H12 QDY 53 QDY H13 H13 H 0 1 N N N -23.310 -31.560 136.460 -3.485 3.156 2.512 H13 QDY 54 QDY H14 H14 H 0 1 N N N -24.339 -32.639 134.426 -1.621 5.766 -0.320 H14 QDY 55 QDY H15 H15 H 0 1 N N N -22.756 -33.434 134.129 -3.374 5.871 -0.032 H15 QDY 56 QDY H16 H16 H 0 1 N N N -24.251 -34.423 134.239 -2.233 6.415 1.220 H16 QDY 57 QDY H17 H17 H 0 1 N N N -22.496 -35.087 137.447 -1.023 3.008 2.109 H17 QDY 58 QDY H18 H18 H 0 1 N N N -23.201 -35.817 135.966 -0.248 4.094 0.930 H18 QDY 59 QDY H19 H19 H 0 1 N N N -21.706 -34.828 135.855 -0.860 4.744 2.471 H19 QDY 60 QDY H20 H20 H 0 1 N N N -28.405 -31.983 136.022 -3.052 -0.984 -1.066 H20 QDY 61 QDY H21 H21 H 0 1 N N N -31.784 -29.410 135.606 4.667 1.093 -1.361 H21 QDY 62 QDY H22 H22 H 0 1 N N N -32.253 -29.629 133.886 5.085 -0.627 -1.549 H22 QDY 63 QDY H23 H23 H 0 1 N N N -31.023 -27.306 135.262 5.851 1.144 0.817 H23 QDY 64 QDY H24 H24 H 0 1 N N N -32.027 -27.379 133.774 6.269 -0.576 0.629 H24 QDY 65 QDY H25 H25 H 0 1 N N N -30.979 -27.528 131.598 7.902 -1.278 -1.033 H25 QDY 66 QDY H26 H26 H 0 1 N N N -26.879 -26.896 131.149 10.345 1.576 -2.796 H26 QDY 67 QDY H27 H27 H 0 1 N N N -26.549 -27.079 133.591 8.935 3.404 -1.938 H27 QDY 68 QDY H28 H28 H 0 1 N N N -28.498 -27.503 135.055 6.920 2.853 -0.591 H28 QDY 69 QDY H29 H29 H 0 1 N N N -30.068 -33.115 138.122 -3.943 -1.619 1.195 H29 QDY 70 QDY H30 H30 H 0 1 N N N -28.394 -32.940 138.748 -3.853 0.094 1.673 H30 QDY 71 QDY H31 H31 H 0 1 N N N -31.688 -32.518 138.776 -4.422 -2.843 -0.215 H31 QDY 72 QDY H32 H32 H 0 1 N N N -33.822 -31.651 139.528 -5.578 -4.577 -1.475 H32 QDY 73 QDY H33 H33 H 0 1 N N N -34.124 -29.223 139.978 -7.758 -4.134 -2.519 H33 QDY 74 QDY H34 H34 H 0 1 N N N -32.249 -27.693 139.633 -8.817 -1.949 -2.320 H34 QDY 75 QDY H35 H35 H 0 1 N N N -29.898 -27.283 138.996 -8.759 0.375 -1.454 H35 QDY 76 QDY H36 H36 H 0 1 N N N -27.742 -28.126 138.238 -7.603 2.108 -0.194 H36 QDY 77 QDY H37 H37 H 0 1 N N N -27.402 -30.535 137.787 -5.427 1.662 0.859 H37 QDY 78 QDY H38 H38 H 0 1 N N N -27.266 -34.606 136.819 -2.988 1.293 -1.512 H38 QDY 79 QDY H39 H39 H 0 1 N N N -29.473 -29.986 134.907 3.766 -0.296 0.926 H39 QDY 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 QDY C18 C17 DOUB Y N 1 QDY C18 C19 SING Y N 2 QDY N27 C28 DOUB Y N 3 QDY N27 C26 SING Y N 4 QDY C17 C16 SING Y N 5 QDY C19 C14 DOUB Y N 6 QDY C16 C15 DOUB Y N 7 QDY C14 C15 SING Y N 8 QDY C14 C13 SING N N 9 QDY C28 C29 SING Y N 10 QDY C13 C12 SING N N 11 QDY C26 C25 DOUB Y N 12 QDY O21 C20 DOUB N N 13 QDY C29 C30 DOUB Y N 14 QDY C12 C20 SING N N 15 QDY C12 S11 SING N N 16 QDY C20 N22 SING N N 17 QDY C25 C30 SING Y N 18 QDY C25 C24 SING N N 19 QDY S11 C10 SING N N 20 QDY C24 C23 SING N N 21 QDY N22 C23 SING N N 22 QDY C03 C02 SING N N 23 QDY C10 C09 SING N N 24 QDY C02 C04 SING N N 25 QDY C02 C01 SING N N 26 QDY C02 O05 SING N N 27 QDY O07 C06 DOUB N N 28 QDY C06 N08 SING N N 29 QDY C06 O05 SING N N 30 QDY C09 N08 SING N N 31 QDY C09 C31 SING N N 32 QDY C31 C32 SING N N 33 QDY C41 C32 DOUB Y N 34 QDY C41 C40 SING Y N 35 QDY C32 C33 SING Y N 36 QDY C40 C39 DOUB Y N 37 QDY C33 C34 DOUB Y N 38 QDY C33 C38 SING Y N 39 QDY C39 C38 SING Y N 40 QDY C34 C35 SING Y N 41 QDY C38 C37 DOUB Y N 42 QDY C35 C36 DOUB Y N 43 QDY C37 C36 SING Y N 44 QDY C10 H1 SING N N 45 QDY C10 H2 SING N N 46 QDY C12 H3 SING N N 47 QDY C13 H4 SING N N 48 QDY C13 H5 SING N N 49 QDY C15 H6 SING N N 50 QDY C16 H7 SING N N 51 QDY C17 H8 SING N N 52 QDY C18 H9 SING N N 53 QDY C19 H10 SING N N 54 QDY C01 H11 SING N N 55 QDY C01 H12 SING N N 56 QDY C01 H13 SING N N 57 QDY C03 H14 SING N N 58 QDY C03 H15 SING N N 59 QDY C03 H16 SING N N 60 QDY C04 H17 SING N N 61 QDY C04 H18 SING N N 62 QDY C04 H19 SING N N 63 QDY C09 H20 SING N N 64 QDY C23 H21 SING N N 65 QDY C23 H22 SING N N 66 QDY C24 H23 SING N N 67 QDY C24 H24 SING N N 68 QDY C26 H25 SING N N 69 QDY C28 H26 SING N N 70 QDY C29 H27 SING N N 71 QDY C30 H28 SING N N 72 QDY C31 H29 SING N N 73 QDY C31 H30 SING N N 74 QDY C34 H31 SING N N 75 QDY C35 H32 SING N N 76 QDY C36 H33 SING N N 77 QDY C37 H34 SING N N 78 QDY C39 H35 SING N N 79 QDY C40 H36 SING N N 80 QDY C41 H37 SING N N 81 QDY N08 H38 SING N N 82 QDY N22 H39 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 QDY SMILES ACDLabs 12.01 "C(C(NC(OC(C)(C)C)=O)Cc2c1ccccc1ccc2)SC(C(NCCc3cccnc3)=O)Cc4ccccc4" QDY InChI InChI 1.03 "InChI=1S/C34H39N3O3S/c1-34(2,3)40-33(39)37-29(22-28-16-9-15-27-14-7-8-17-30(27)28)24-41-31(21-25-11-5-4-6-12-25)32(38)36-20-18-26-13-10-19-35-23-26/h4-17,19,23,29,31H,18,20-22,24H2,1-3H3,(H,36,38)(H,37,39)/t29-,31+/m1/s1" QDY InChIKey InChI 1.03 GBALYMNAVPEZPA-VEEOACQBSA-N QDY SMILES_CANONICAL CACTVS 3.385 "CC(C)(C)OC(=O)N[C@@H](CS[C@@H](Cc1ccccc1)C(=O)NCCc2cccnc2)Cc3cccc4ccccc34" QDY SMILES CACTVS 3.385 "CC(C)(C)OC(=O)N[CH](CS[CH](Cc1ccccc1)C(=O)NCCc2cccnc2)Cc3cccc4ccccc34" QDY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)(C)OC(=O)N[C@H](Cc1cccc2c1cccc2)CS[C@@H](Cc3ccccc3)C(=O)NCCc4cccnc4" QDY SMILES "OpenEye OEToolkits" 2.0.7 "CC(C)(C)OC(=O)NC(Cc1cccc2c1cccc2)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 QDY "SYSTEMATIC NAME" ACDLabs 12.01 "tert-butyl [(2R)-1-(naphthalen-1-yl)-3-{[(2S)-1-oxo-3-phenyl-1-{[2-(pyridin-3-yl)ethyl]amino}propan-2-yl]sulfanyl}propan-2-yl]carbamate" QDY "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "~{tert}-butyl ~{N}-[(2~{R})-1-naphthalen-1-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 QDY "Create component" 2019-10-17 RCSB QDY "Initial release" 2020-02-05 RCSB ##