data_QDP # _chem_comp.id QDP _chem_comp.name "tert-butyl [(2S)-1-(naphthalen-1-yl)-3-{[(2S)-3-(naphthalen-1-yl)-1-oxo-1-{(E)-[2-(pyridin-3-yl)ethylidene]amino}propan-2-yl]sulfanyl}propan-2-yl]carbamate" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C38 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 617.800 _chem_comp.one_letter_code ? _chem_comp.three_letter_code QDP _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 6UNM _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 QDP C12 C1 C 0 1 N N S 13.059 -18.747 10.969 2.227 0.551 -0.574 C12 QDP 1 QDP C20 C2 C 0 1 Y N N 12.241 -21.801 7.099 0.107 4.637 -0.511 C20 QDP 2 QDP C01 C3 C 0 1 N N N 17.101 -14.292 6.886 -3.596 2.562 1.880 C01 QDP 3 QDP C02 C4 C 0 1 N N N 16.595 -12.925 7.372 -4.600 1.838 0.980 C02 QDP 4 QDP C03 C5 C 0 1 N N N 17.681 -11.870 7.249 -5.430 0.865 1.821 C03 QDP 5 QDP C04 C6 C 0 1 N N N 15.417 -12.458 6.477 -5.527 2.862 0.323 C04 QDP 6 QDP C06 C7 C 0 1 N N N 16.952 -13.598 9.747 -3.031 0.148 0.366 C06 QDP 7 QDP C09 C8 C 0 1 N N S 15.629 -15.822 9.905 -1.374 -1.581 -0.086 C09 QDP 8 QDP C10 C9 C 0 1 N N N 14.914 -16.073 11.282 0.047 -1.268 -0.558 C10 QDP 9 QDP C13 C10 C 0 1 N N N 13.142 -18.998 9.489 2.771 1.919 -0.158 C13 QDP 10 QDP C14 C11 C 0 1 Y N N 12.437 -20.108 8.864 1.900 3.003 -0.739 C14 QDP 11 QDP C15 C12 C 0 1 Y N N 12.959 -20.730 7.699 0.916 3.619 0.053 C15 QDP 12 QDP C16 C13 C 0 1 Y N N 14.175 -20.363 7.055 0.719 3.245 1.394 C16 QDP 13 QDP C17 C14 C 0 1 Y N N 14.634 -20.986 5.928 -0.243 3.864 2.130 C17 QDP 14 QDP C18 C15 C 0 1 Y N N 13.904 -22.046 5.330 -1.039 4.865 1.576 C18 QDP 15 QDP C19 C16 C 0 1 Y N N 12.730 -22.431 5.913 -0.873 5.256 0.283 C19 QDP 16 QDP C21 C17 C 0 1 Y N N 11.008 -22.226 7.696 0.305 5.011 -1.850 C21 QDP 17 QDP C22 C18 C 0 1 Y N N 10.542 -21.616 8.816 1.268 4.392 -2.588 C22 QDP 18 QDP C23 C19 C 0 1 Y N N 11.263 -20.548 9.400 2.063 3.392 -2.033 C23 QDP 19 QDP C24 C20 C 0 1 N N N 14.073 -19.566 11.780 3.181 -0.526 -0.125 C24 QDP 20 QDP C27 C21 C 0 1 N N N 15.297 -21.687 12.376 5.113 -1.715 -0.457 C27 QDP 21 QDP C28 C22 C 0 1 N N N 15.816 -23.025 11.814 6.354 -2.005 -1.260 C28 QDP 22 QDP C29 C23 C 0 1 Y N N 17.287 -23.146 11.630 7.565 -1.901 -0.369 C29 QDP 23 QDP C30 C24 C 0 1 Y N N 17.915 -22.825 10.434 8.224 -0.690 -0.219 C30 QDP 24 QDP C31 C25 C 0 1 Y N N 19.287 -22.932 10.257 9.333 -0.641 0.611 C31 QDP 25 QDP C32 C26 C 0 1 Y N N 20.032 -23.384 11.333 9.743 -1.792 1.257 C32 QDP 26 QDP C34 C27 C 0 1 Y N N 18.128 -23.577 12.647 8.030 -3.009 0.312 C34 QDP 27 QDP C35 C28 C 0 1 N N N 15.937 -17.140 8.990 -1.824 -2.919 -0.675 C35 QDP 28 QDP C36 C29 C 0 1 Y N N 17.276 -17.897 9.052 -3.163 -3.298 -0.095 C36 QDP 29 QDP C37 C30 C 0 1 Y N N 17.885 -18.398 10.275 -4.348 -2.857 -0.707 C37 QDP 30 QDP C38 C31 C 0 1 Y N N 17.345 -18.252 11.579 -4.320 -2.059 -1.863 C38 QDP 31 QDP C39 C32 C 0 1 Y N N 17.939 -18.729 12.701 -5.488 -1.651 -2.428 C39 QDP 32 QDP C40 C33 C 0 1 Y N N 19.159 -19.409 12.605 -6.717 -2.011 -1.877 C40 QDP 33 QDP C41 C34 C 0 1 Y N N 19.736 -19.589 11.403 -6.783 -2.783 -0.758 C41 QDP 34 QDP C42 C35 C 0 1 Y N N 19.128 -19.096 10.220 -5.597 -3.224 -0.146 C42 QDP 35 QDP C43 C36 C 0 1 Y N N 19.758 -19.302 8.965 -5.626 -4.022 1.010 C43 QDP 36 QDP C44 C37 C 0 1 Y N N 19.182 -18.837 7.833 -4.457 -4.431 1.575 C44 QDP 37 QDP C45 C38 C 0 1 Y N N 17.942 -18.140 7.872 -3.229 -4.076 1.020 C45 QDP 38 QDP N08 N1 N 0 1 N N N 16.834 -14.983 10.070 -2.281 -0.520 -0.533 N08 QDP 39 QDP N26 N2 N 0 1 N N N 14.302 -20.940 11.578 4.292 -0.787 -0.844 N26 QDP 40 QDP N33 N3 N 0 1 Y N N 19.450 -23.699 12.501 9.092 -2.927 1.090 N33 QDP 41 QDP O05 O1 O 0 1 N N N 16.108 -13.103 8.723 -3.886 1.102 -0.048 O05 QDP 42 QDP O07 O2 O 0 1 N N N 17.732 -12.825 10.298 -2.936 -0.111 1.549 O07 QDP 43 QDP O25 O3 O 0 1 N N N 14.747 -19.010 12.620 2.949 -1.160 0.883 O25 QDP 44 QDP S11 S1 S 0 1 N N N 13.200 -16.853 11.170 0.607 0.284 0.196 S11 QDP 45 QDP H1 H1 H 0 1 N N N 12.046 -18.994 11.319 2.124 0.516 -1.659 H1 QDP 46 QDP H2 H2 H 0 1 N N N 17.936 -14.622 7.522 -3.046 3.297 1.292 H2 QDP 47 QDP H3 H3 H 0 1 N N N 16.284 -15.027 6.944 -4.128 3.066 2.686 H3 QDP 48 QDP H4 H4 H 0 1 N N N 17.445 -14.207 5.845 -2.898 1.838 2.301 H4 QDP 49 QDP H5 H5 H 0 1 N N N 18.543 -12.157 7.869 -6.052 1.427 2.518 H5 QDP 50 QDP H6 H6 H 0 1 N N N 17.996 -11.789 6.198 -6.064 0.268 1.166 H6 QDP 51 QDP H7 H7 H 0 1 N N N 17.290 -10.900 7.591 -4.763 0.208 2.379 H7 QDP 52 QDP H8 H8 H 0 1 N N N 15.056 -11.479 6.826 -4.937 3.555 -0.276 H8 QDP 53 QDP H9 H9 H 0 1 N N N 15.760 -12.372 5.435 -6.243 2.347 -0.317 H9 QDP 54 QDP H10 H10 H 0 1 N N N 14.600 -13.192 6.534 -6.063 3.415 1.095 H10 QDP 55 QDP H11 H11 H 0 1 N N N 14.918 -15.229 9.311 -1.391 -1.639 1.002 H11 QDP 56 QDP H12 H12 H 0 1 N N N 15.552 -16.740 11.880 0.715 -2.077 -0.261 H12 QDP 57 QDP H13 H13 H 0 1 N N N 14.814 -15.105 11.794 0.056 -1.169 -1.643 H13 QDP 58 QDP H14 H14 H 0 1 N N N 14.208 -19.138 9.258 2.769 1.995 0.929 H14 QDP 59 QDP H15 H15 H 0 1 N N N 12.777 -18.083 8.998 3.790 2.033 -0.529 H15 QDP 60 QDP H16 H16 H 0 1 N N N 14.760 -19.558 7.475 1.328 2.471 1.837 H16 QDP 61 QDP H17 H17 H 0 1 N N N 15.566 -20.667 5.486 -0.393 3.575 3.160 H17 QDP 62 QDP H18 H18 H 0 1 N N N 14.267 -22.535 4.438 -1.794 5.342 2.184 H18 QDP 63 QDP H19 H19 H 0 1 N N N 12.158 -23.231 5.467 -1.497 6.034 -0.133 H19 QDP 64 QDP H20 H20 H 0 1 N N N 10.447 -23.035 7.252 -0.305 5.785 -2.294 H20 QDP 65 QDP H21 H21 H 0 1 N N N 9.617 -21.948 9.263 1.417 4.681 -3.617 H21 QDP 66 QDP H22 H22 H 0 1 N N N 10.876 -20.072 10.288 2.820 2.917 -2.640 H22 QDP 67 QDP H23 H23 H 0 1 N N N 15.649 -21.307 13.324 4.907 -2.278 0.441 H23 QDP 68 QDP H24 H24 H 0 1 N N N 15.343 -23.180 10.833 6.293 -3.012 -1.673 H24 QDP 69 QDP H25 H25 H 0 1 N N N 15.500 -23.821 12.504 6.438 -1.284 -2.073 H25 QDP 70 QDP H26 H26 H 0 1 N N N 17.311 -22.478 9.608 7.881 0.194 -0.736 H26 QDP 71 QDP H27 H27 H 0 1 N N N 19.755 -22.673 9.318 9.870 0.286 0.752 H27 QDP 72 QDP H28 H28 H 0 1 N N N 21.102 -23.485 11.231 10.606 -1.762 1.905 H28 QDP 73 QDP H29 H29 H 0 1 N N N 17.692 -23.826 13.603 7.520 -3.955 0.204 H29 QDP 74 QDP H30 H30 H 0 1 N N N 15.815 -16.821 7.944 -1.910 -2.829 -1.758 H30 QDP 75 QDP H31 H31 H 0 1 N N N 15.159 -17.875 9.242 -1.092 -3.688 -0.432 H31 QDP 76 QDP H32 H32 H 0 1 N N N 16.405 -17.730 11.684 -3.375 -1.771 -2.301 H32 QDP 77 QDP H33 H33 H 0 1 N N N 17.473 -18.585 13.665 -5.464 -1.038 -3.317 H33 QDP 78 QDP H34 H34 H 0 1 N N N 19.637 -19.789 13.496 -7.629 -1.673 -2.345 H34 QDP 79 QDP H35 H35 H 0 1 N N N 20.676 -20.117 11.338 -7.742 -3.054 -0.342 H35 QDP 80 QDP H36 H36 H 0 1 N N N 20.698 -19.831 8.914 -6.570 -4.309 1.448 H36 QDP 81 QDP H37 H37 H 0 1 N N N 19.671 -18.997 6.884 -4.482 -5.049 2.460 H37 QDP 82 QDP H38 H38 H 0 1 N N N 17.510 -17.790 6.946 -2.316 -4.413 1.488 H38 QDP 83 QDP H39 H39 H 0 1 N N N 17.647 -15.429 10.445 -2.342 -0.299 -1.475 H39 QDP 84 # # 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 QDP C18 C19 DOUB Y N 1 QDP C18 C17 SING Y N 2 QDP C19 C20 SING Y N 3 QDP C17 C16 DOUB Y N 4 QDP C04 C02 SING N N 5 QDP C01 C02 SING N N 6 QDP C16 C15 SING Y N 7 QDP C20 C21 DOUB Y N 8 QDP C20 C15 SING Y N 9 QDP C03 C02 SING N N 10 QDP C02 O05 SING N N 11 QDP C21 C22 SING Y N 12 QDP C15 C14 DOUB Y N 13 QDP C44 C45 DOUB Y N 14 QDP C44 C43 SING Y N 15 QDP C45 C36 SING Y N 16 QDP O05 C06 SING N N 17 QDP C22 C23 DOUB Y N 18 QDP C14 C23 SING Y N 19 QDP C14 C13 SING N N 20 QDP C43 C42 DOUB Y N 21 QDP C35 C36 SING N N 22 QDP C35 C09 SING N N 23 QDP C36 C37 DOUB Y N 24 QDP C13 C12 SING N N 25 QDP C06 N08 SING N N 26 QDP C06 O07 DOUB N N 27 QDP C09 N08 SING N N 28 QDP C09 C10 SING N N 29 QDP C42 C37 SING Y N 30 QDP C42 C41 SING Y N 31 QDP C31 C30 DOUB Y N 32 QDP C31 C32 SING Y N 33 QDP C37 C38 SING Y N 34 QDP C30 C29 SING Y N 35 QDP C12 S11 SING N N 36 QDP C12 C24 SING N N 37 QDP S11 C10 SING N N 38 QDP C32 N33 DOUB Y N 39 QDP C41 C40 DOUB Y N 40 QDP N26 C24 SING N N 41 QDP N26 C27 DOUB N N 42 QDP C38 C39 DOUB Y N 43 QDP C29 C28 SING N N 44 QDP C29 C34 DOUB Y N 45 QDP C24 O25 DOUB N N 46 QDP C28 C27 SING N N 47 QDP N33 C34 SING Y N 48 QDP C40 C39 SING Y N 49 QDP C12 H1 SING N N 50 QDP C01 H2 SING N N 51 QDP C01 H3 SING N N 52 QDP C01 H4 SING N N 53 QDP C03 H5 SING N N 54 QDP C03 H6 SING N N 55 QDP C03 H7 SING N N 56 QDP C04 H8 SING N N 57 QDP C04 H9 SING N N 58 QDP C04 H10 SING N N 59 QDP C09 H11 SING N N 60 QDP C10 H12 SING N N 61 QDP C10 H13 SING N N 62 QDP C13 H14 SING N N 63 QDP C13 H15 SING N N 64 QDP C16 H16 SING N N 65 QDP C17 H17 SING N N 66 QDP C18 H18 SING N N 67 QDP C19 H19 SING N N 68 QDP C21 H20 SING N N 69 QDP C22 H21 SING N N 70 QDP C23 H22 SING N N 71 QDP C27 H23 SING N N 72 QDP C28 H24 SING N N 73 QDP C28 H25 SING N N 74 QDP C30 H26 SING N N 75 QDP C31 H27 SING N N 76 QDP C32 H28 SING N N 77 QDP C34 H29 SING N N 78 QDP C35 H30 SING N N 79 QDP C35 H31 SING N N 80 QDP C38 H32 SING N N 81 QDP C39 H33 SING N N 82 QDP C40 H34 SING N N 83 QDP C41 H35 SING N N 84 QDP C43 H36 SING N N 85 QDP C44 H37 SING N N 86 QDP C45 H38 SING N N 87 QDP N08 H39 SING N N 88 # # 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 QDP SMILES ACDLabs 12.01 "C(SCC(NC(=O)OC(C)(C)C)Cc2c1ccccc1ccc2)(C(=O)\N=C\Cc3cnccc3)Cc4cccc5c4cccc5" QDP InChI InChI 1.03 "InChI=1S/C38H39N3O3S/c1-38(2,3)44-37(43)41-32(23-30-16-8-14-28-12-4-6-18-33(28)30)26-45-35(36(42)40-22-20-27-11-10-21-39-25-27)24-31-17-9-15-29-13-5-7-19-34(29)31/h4-19,21-22,25,32,35H,20,23-24,26H2,1-3H3,(H,41,43)/b40-22+/t32-,35-/m0/s1" QDP InChIKey InChI 1.03 WPQAJKXCNNRUNA-QBJSWQKPSA-N QDP SMILES_CANONICAL CACTVS 3.385 "CC(C)(C)OC(=O)N[C@H](CS[C@@H](Cc1cccc2ccccc12)C(=O)N=CCc3cccnc3)Cc4cccc5ccccc45" QDP SMILES CACTVS 3.385 "CC(C)(C)OC(=O)N[CH](CS[CH](Cc1cccc2ccccc12)C(=O)N=CCc3cccnc3)Cc4cccc5ccccc45" QDP SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)(C)OC(=O)N[C@@H](Cc1cccc2c1cccc2)CS[C@@H](Cc3cccc4c3cccc4)C(=O)/N=C/Cc5cccnc5" QDP SMILES "OpenEye OEToolkits" 2.0.7 "CC(C)(C)OC(=O)NC(Cc1cccc2c1cccc2)CSC(Cc3cccc4c3cccc4)C(=O)N=CCc5cccnc5" # # 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 QDP "SYSTEMATIC NAME" ACDLabs 12.01 "tert-butyl [(2S)-1-(naphthalen-1-yl)-3-{[(2S)-3-(naphthalen-1-yl)-1-oxo-1-{(E)-[2-(pyridin-3-yl)ethylidene]amino}propan-2-yl]sulfanyl}propan-2-yl]carbamate" QDP "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "~{tert}-butyl ~{N}-[(2~{S})-1-naphthalen-1-yl-3-[(2~{S})-3-naphthalen-1-yl-1-oxidanylidene-1-[(~{E})-2-pyridin-3-ylethylideneamino]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 QDP "Create component" 2019-10-17 RCSB QDP "Initial release" 2020-02-05 RCSB ##