data_QDV # _chem_comp.id QDV _chem_comp.name "tert-butyl [(2S)-1-(1H-indol-3-yl)-3-{[(2R)-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 2019-10-17 _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 558.734 _chem_comp.one_letter_code ? _chem_comp.three_letter_code QDV _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 6UNI _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 QDV C10 C1 C 0 1 N N N -15.407 -34.391 -6.301 -1.406 -1.452 0.118 C10 QDV 1 QDV C20 C2 C 0 1 N N N -15.620 -31.229 -5.704 2.590 -0.428 0.839 C20 QDV 2 QDV C30 C3 C 0 1 Y N N -17.465 -28.217 -8.803 8.104 0.768 0.849 C30 QDV 3 QDV C40 C4 C 0 1 Y N N -19.822 -31.731 -10.738 -8.208 0.258 1.377 C40 QDV 4 QDV C01 C5 C 0 1 N N N -17.240 -39.396 -3.636 -1.830 2.775 -2.395 C01 QDV 5 QDV C02 C6 C 0 1 N N N -18.206 -39.142 -4.797 -3.179 2.995 -1.707 C02 QDV 6 QDV C03 C7 C 0 1 N N N -17.973 -40.124 -5.870 -3.411 4.494 -1.507 C03 QDV 7 QDV C04 C8 C 0 1 N N N -19.666 -39.343 -4.317 -4.296 2.418 -2.580 C04 QDV 8 QDV C06 C9 C 0 1 N N N -17.112 -37.303 -6.161 -2.987 0.996 -0.418 C06 QDV 9 QDV C09 C10 C 0 1 N N S -15.932 -35.430 -7.326 -2.765 -1.134 0.745 C09 QDV 10 QDV C12 C11 C 0 1 N N R -14.187 -31.598 -6.100 1.411 -1.110 0.193 C12 QDV 11 QDV C13 C12 C 0 1 N N N -13.284 -31.802 -4.837 1.660 -2.618 0.142 C13 QDV 12 QDV C14 C13 C 0 1 Y N N -12.548 -30.536 -4.346 2.819 -2.905 -0.777 C14 QDV 13 QDV C15 C14 C 0 1 Y N N -11.131 -30.453 -4.368 2.613 -2.993 -2.142 C15 QDV 14 QDV C16 C15 C 0 1 Y N N -10.455 -29.279 -3.918 3.676 -3.256 -2.986 C16 QDV 15 QDV C17 C16 C 0 1 Y N N -11.200 -28.164 -3.440 4.944 -3.432 -2.465 C17 QDV 16 QDV C18 C17 C 0 1 Y N N -12.618 -28.242 -3.416 5.150 -3.344 -1.101 C18 QDV 17 QDV C19 C18 C 0 1 Y N N -13.282 -29.418 -3.869 4.088 -3.076 -0.258 C19 QDV 18 QDV C23 C19 C 0 1 N N N -17.824 -29.980 -6.026 4.810 0.569 0.726 C23 QDV 19 QDV C24 C20 C 0 1 N N N -18.098 -28.460 -6.347 5.887 0.834 -0.329 C24 QDV 20 QDV C25 C21 C 0 1 Y N N -18.455 -28.176 -7.794 7.065 1.516 0.317 C25 QDV 21 QDV C26 C22 C 0 1 Y N N -19.773 -27.875 -8.179 7.124 2.895 0.386 C26 QDV 22 QDV C28 C23 C 0 1 Y N N -19.176 -27.651 -10.462 9.152 2.820 1.476 C28 QDV 23 QDV C29 C24 C 0 1 Y N N -17.828 -27.946 -10.162 9.165 1.439 1.439 C29 QDV 24 QDV C31 C25 C 0 1 N N N -16.124 -34.707 -8.765 -3.872 -1.809 -0.067 C31 QDV 25 QDV C32 C26 C 0 1 Y N N -17.473 -34.077 -9.123 -5.198 -1.599 0.618 C32 QDV 26 QDV C33 C27 C 0 1 Y N N -18.767 -34.532 -8.648 -5.799 -2.443 1.472 C33 QDV 27 QDV C35 C28 C 0 1 Y N N -19.176 -32.763 -9.992 -7.189 -0.686 1.302 C35 QDV 28 QDV C36 C29 C 0 1 Y N N -17.791 -32.954 -9.977 -6.076 -0.434 0.479 C36 QDV 29 QDV C37 C30 C 0 1 Y N N -16.948 -32.106 -10.722 -6.003 0.754 -0.250 C37 QDV 30 QDV C38 C31 C 0 1 Y N N -17.571 -31.044 -11.496 -7.016 1.667 -0.161 C38 QDV 31 QDV C39 C32 C 0 1 Y N N -18.966 -30.867 -11.500 -8.119 1.421 0.644 C39 QDV 32 QDV N08 N1 N 0 1 N N N -17.168 -36.003 -6.788 -2.976 0.316 0.746 N08 QDV 33 QDV N22 N2 N 0 1 N N N -16.473 -30.321 -6.423 3.665 -0.094 0.098 N22 QDV 34 QDV N27 N3 N 0 1 Y N N -20.081 -27.628 -9.467 8.151 3.499 0.950 N27 QDV 35 QDV N34 N4 N 0 1 Y N N -19.722 -33.729 -9.183 -6.989 -1.915 1.890 N34 QDV 36 QDV O05 O1 O 0 1 N N N -18.120 -37.734 -5.220 -3.180 2.328 -0.417 O05 QDV 37 QDV O07 O2 O 0 1 N N N -16.140 -38.030 -6.455 -2.822 0.406 -1.468 O07 QDV 38 QDV O21 O3 O 0 1 N N N -16.166 -31.730 -4.664 2.570 -0.178 2.026 O21 QDV 39 QDV S11 S1 S 0 1 N N N -14.202 -33.187 -7.068 -0.086 -0.776 1.162 S11 QDV 40 QDV H1 H1 H 0 1 N N N -16.262 -33.828 -5.898 -1.288 -2.533 0.037 H1 QDV 41 QDV H2 H2 H 0 1 N N N -14.901 -34.925 -5.483 -1.350 -1.004 -0.874 H2 QDV 42 QDV H3 H3 H 0 1 N N N -16.441 -28.451 -8.551 8.085 -0.311 0.810 H3 QDV 43 QDV H4 H4 H 0 1 N N N -20.895 -31.607 -10.729 -9.068 0.077 2.005 H4 QDV 44 QDV H5 H5 H 0 1 N N N -17.421 -38.659 -2.840 -1.830 3.276 -3.363 H5 QDV 45 QDV H6 H6 H 0 1 N N N -17.401 -40.410 -3.240 -1.035 3.186 -1.773 H6 QDV 46 QDV H7 H7 H 0 1 N N N -16.204 -39.302 -3.994 -1.665 1.707 -2.537 H7 QDV 47 QDV H8 H8 H 0 1 N N N -18.057 -41.142 -5.461 -4.373 4.650 -1.017 H8 QDV 48 QDV H9 H9 H 0 1 N N N -18.722 -39.985 -6.663 -2.616 4.905 -0.885 H9 QDV 49 QDV H10 H10 H 0 1 N N N -16.966 -39.979 -6.287 -3.411 4.994 -2.475 H10 QDV 50 QDV H11 H11 H 0 1 N N N -19.889 -38.628 -3.511 -4.130 1.350 -2.723 H11 QDV 51 QDV H12 H12 H 0 1 N N N -20.355 -39.174 -5.158 -5.257 2.575 -2.090 H12 QDV 52 QDV H13 H13 H 0 1 N N N -19.790 -40.369 -3.941 -4.296 2.918 -3.548 H13 QDV 53 QDV H14 H14 H 0 1 N N N -15.176 -36.220 -7.445 -2.789 -1.505 1.770 H14 QDV 54 QDV H15 H15 H 0 1 N N N -13.755 -30.828 -6.756 1.281 -0.728 -0.819 H15 QDV 55 QDV H16 H16 H 0 1 N N N -13.922 -32.165 -4.017 1.892 -2.982 1.143 H16 QDV 56 QDV H17 H17 H 0 1 N N N -12.528 -32.564 -5.078 0.767 -3.122 -0.229 H17 QDV 57 QDV H18 H18 H 0 1 N N N -10.555 -31.291 -4.731 1.622 -2.855 -2.548 H18 QDV 58 QDV H19 H19 H 0 1 N N N -9.376 -29.237 -3.940 3.515 -3.325 -4.051 H19 QDV 59 QDV H20 H20 H 0 1 N N N -10.694 -27.272 -3.101 5.774 -3.638 -3.124 H20 QDV 60 QDV H21 H21 H 0 1 N N N -13.196 -27.405 -3.052 6.141 -3.481 -0.695 H21 QDV 61 QDV H22 H22 H 0 1 N N N -14.361 -29.460 -3.849 4.250 -3.003 0.808 H22 QDV 62 QDV H23 H23 H 0 1 N N N -18.538 -30.606 -6.580 5.218 -0.073 1.507 H23 QDV 63 QDV H24 H24 H 0 1 N N N -17.944 -30.154 -4.947 4.489 1.514 1.162 H24 QDV 64 QDV H25 H25 H 0 1 N N N -17.192 -27.888 -6.098 6.209 -0.111 -0.766 H25 QDV 65 QDV H26 H26 H 0 1 N N N -18.932 -28.120 -5.715 5.479 1.475 -1.110 H26 QDV 66 QDV H27 H27 H 0 1 N N N -20.551 -27.841 -7.431 6.319 3.485 -0.026 H27 QDV 67 QDV H28 H28 H 0 1 N N N -19.477 -27.446 -11.479 9.975 3.349 1.934 H28 QDV 68 QDV H29 H29 H 0 1 N N N -17.083 -27.967 -10.944 9.987 0.888 1.872 H29 QDV 69 QDV H30 H30 H 0 1 N N N -15.912 -35.465 -9.534 -3.907 -1.375 -1.066 H30 QDV 70 QDV H31 H31 H 0 1 N N N -15.372 -33.906 -8.822 -3.668 -2.877 -0.142 H31 QDV 71 QDV H32 H32 H 0 1 N N N -18.940 -35.366 -7.984 -5.401 -3.398 1.782 H32 QDV 72 QDV H33 H33 H 0 1 N N N -15.876 -32.240 -10.718 -5.150 0.950 -0.882 H33 QDV 73 QDV H34 H34 H 0 1 N N N -16.951 -30.379 -12.079 -6.959 2.586 -0.726 H34 QDV 74 QDV H35 H35 H 0 1 N N N -19.400 -30.069 -12.085 -8.911 2.152 0.704 H35 QDV 75 QDV H36 H36 H 0 1 N N N -18.032 -35.505 -6.853 -3.107 0.787 1.584 H36 QDV 76 QDV H37 H37 H 0 1 N N N -16.109 -29.897 -7.252 3.680 -0.294 -0.851 H37 QDV 77 QDV H38 H38 H 0 1 N N N -20.702 -33.829 -9.009 -7.602 -2.342 2.510 H38 QDV 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 QDV C39 C38 DOUB Y N 1 QDV C39 C40 SING Y N 2 QDV C38 C37 SING Y N 3 QDV C40 C35 DOUB Y N 4 QDV C37 C36 DOUB Y N 5 QDV C28 C29 DOUB Y N 6 QDV C28 N27 SING Y N 7 QDV C29 C30 SING Y N 8 QDV C35 C36 SING Y N 9 QDV C35 N34 SING Y N 10 QDV C36 C32 SING Y N 11 QDV N27 C26 DOUB Y N 12 QDV N34 C33 SING Y N 13 QDV C32 C31 SING N N 14 QDV C32 C33 DOUB Y N 15 QDV C30 C25 DOUB Y N 16 QDV C31 C09 SING N N 17 QDV C26 C25 SING Y N 18 QDV C25 C24 SING N N 19 QDV C09 N08 SING N N 20 QDV C09 C10 SING N N 21 QDV S11 C10 SING N N 22 QDV S11 C12 SING N N 23 QDV N08 C06 SING N N 24 QDV O07 C06 DOUB N N 25 QDV N22 C23 SING N N 26 QDV N22 C20 SING N N 27 QDV C24 C23 SING N N 28 QDV C06 O05 SING N N 29 QDV C12 C20 SING N N 30 QDV C12 C13 SING N N 31 QDV C03 C02 SING N N 32 QDV C20 O21 DOUB N N 33 QDV O05 C02 SING N N 34 QDV C13 C14 SING N N 35 QDV C02 C04 SING N N 36 QDV C02 C01 SING N N 37 QDV C15 C14 DOUB Y N 38 QDV C15 C16 SING Y N 39 QDV C14 C19 SING Y N 40 QDV C16 C17 DOUB Y N 41 QDV C19 C18 DOUB Y N 42 QDV C17 C18 SING Y N 43 QDV C10 H1 SING N N 44 QDV C10 H2 SING N N 45 QDV C30 H3 SING N N 46 QDV C40 H4 SING N N 47 QDV C01 H5 SING N N 48 QDV C01 H6 SING N N 49 QDV C01 H7 SING N N 50 QDV C03 H8 SING N N 51 QDV C03 H9 SING N N 52 QDV C03 H10 SING N N 53 QDV C04 H11 SING N N 54 QDV C04 H12 SING N N 55 QDV C04 H13 SING N N 56 QDV C09 H14 SING N N 57 QDV C12 H15 SING N N 58 QDV C13 H16 SING N N 59 QDV C13 H17 SING N N 60 QDV C15 H18 SING N N 61 QDV C16 H19 SING N N 62 QDV C17 H20 SING N N 63 QDV C18 H21 SING N N 64 QDV C19 H22 SING N N 65 QDV C23 H23 SING N N 66 QDV C23 H24 SING N N 67 QDV C24 H25 SING N N 68 QDV C24 H26 SING N N 69 QDV C26 H27 SING N N 70 QDV C28 H28 SING N N 71 QDV C29 H29 SING N N 72 QDV C31 H30 SING N N 73 QDV C31 H31 SING N N 74 QDV C33 H32 SING N N 75 QDV C37 H33 SING N N 76 QDV C38 H34 SING N N 77 QDV C39 H35 SING N N 78 QDV N08 H36 SING N N 79 QDV N22 H37 SING N N 80 QDV 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 QDV SMILES ACDLabs 12.01 "C(C(NC(OC(C)(C)C)=O)Cc1cnc2ccccc12)SC(C(=O)NCCc3cccnc3)Cc4ccccc4" QDV 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+/m0/s1" QDV InChIKey InChI 1.03 DCMGBSFQWSUWCW-LITSAYRRSA-N QDV SMILES_CANONICAL CACTVS 3.385 "CC(C)(C)OC(=O)N[C@H](CS[C@H](Cc1ccccc1)C(=O)NCCc2cccnc2)Cc3c[nH]c4ccccc34" QDV SMILES CACTVS 3.385 "CC(C)(C)OC(=O)N[CH](CS[CH](Cc1ccccc1)C(=O)NCCc2cccnc2)Cc3c[nH]c4ccccc34" QDV 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" QDV 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 QDV "SYSTEMATIC NAME" ACDLabs 12.01 "tert-butyl [(2S)-1-(1H-indol-3-yl)-3-{[(2R)-1-oxo-3-phenyl-1-{[2-(pyridin-3-yl)ethyl]amino}propan-2-yl]sulfanyl}propan-2-yl]carbamate" QDV "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "~{tert}-butyl ~{N}-[(2~{S})-1-(1~{H}-indol-3-yl)-3-[(2~{R})-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 QDV "Create component" 2019-10-17 RCSB QDV "Initial release" 2020-02-05 RCSB ##