data_Y83 # _chem_comp.id Y83 _chem_comp.name "tert-butyl [(2S)-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 2017-10-25 _chem_comp.pdbx_modified_date 2017-12-08 _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 Y83 _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 6BDM _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 Y83 C01 C1 C 0 1 N N N -17.626 -38.878 -8.334 3.939 3.598 -0.659 C01 Y83 1 Y83 C02 C2 C 0 1 N N N -17.553 -37.796 -7.237 2.861 3.036 -1.588 C02 Y83 2 Y83 C03 C3 C 0 1 N N N -17.735 -38.415 -5.828 1.483 3.499 -1.109 C03 Y83 3 Y83 C04 C4 C 0 1 N N N -18.745 -36.788 -7.495 3.101 3.542 -3.012 C04 Y83 4 Y83 C06 C5 C 0 1 N N N -16.285 -35.678 -7.109 2.724 0.979 -0.387 C06 Y83 5 Y83 C09 C6 C 0 1 N N S -14.936 -34.413 -8.884 2.554 -1.027 0.987 C09 Y83 6 Y83 C10 C7 C 0 1 N N N -13.766 -34.372 -7.838 1.169 -0.663 1.527 C10 Y83 7 Y83 C12 C8 C 0 1 N N N -15.755 -32.534 -6.364 -1.650 -0.815 1.221 C12 Y83 8 Y83 C13 C9 C 0 1 N N S -15.783 -31.097 -5.680 -2.840 -1.316 0.402 C13 Y83 9 Y83 C15 C10 C 0 1 Y N N -13.748 -29.535 -5.390 -3.532 -3.488 -0.572 C15 Y83 10 Y83 C16 C11 C 0 1 Y N N -14.121 -28.950 -4.158 -3.607 -4.874 -0.516 C16 Y83 11 Y83 C17 C12 C 0 1 Y N N -13.194 -28.223 -3.378 -4.263 -5.570 -1.512 C17 Y83 12 Y83 C18 C13 C 0 1 Y N N -11.858 -28.054 -3.798 -4.845 -4.888 -2.565 C18 Y83 13 Y83 C19 C14 C 0 1 Y N N -11.470 -28.626 -5.018 -4.773 -3.509 -2.625 C19 Y83 14 Y83 C20 C15 C 0 1 Y N N -12.406 -29.352 -5.797 -4.118 -2.807 -1.632 C20 Y83 15 Y83 C21 C16 C 0 1 N N N -17.207 -30.441 -5.904 -4.118 -0.770 0.986 C21 Y83 16 Y83 C24 C17 C 0 1 N N N -18.623 -28.531 -6.795 -5.742 1.023 1.275 C24 Y83 17 Y83 C25 C18 C 0 1 Y N N -18.959 -28.313 -8.271 -5.939 2.443 0.812 C25 Y83 18 Y83 C26 C19 C 0 1 Y N N -20.290 -28.118 -8.703 -6.633 2.710 -0.353 C26 Y83 19 Y83 C28 C20 C 0 1 Y N N -19.711 -27.928 -10.956 -6.336 4.979 -0.088 C28 Y83 20 Y83 C29 C21 C 0 1 Y N N -18.349 -28.109 -10.637 -5.637 4.790 1.089 C29 Y83 21 Y83 C30 C22 C 0 1 Y N N -17.982 -28.287 -9.284 -5.431 3.499 1.553 C30 Y83 22 Y83 C31 C23 C 0 1 N N N -15.041 -32.976 -9.570 3.625 -0.564 1.976 C31 Y83 23 Y83 C32 C24 C 0 1 Y N N -16.341 -32.640 -10.286 4.979 -1.029 1.505 C32 Y83 24 Y83 C33 C25 C 0 1 Y N N -16.426 -32.317 -11.646 5.613 -2.150 1.883 C33 Y83 25 Y83 C35 C26 C 0 1 Y N N -18.590 -32.277 -10.850 6.996 -1.152 0.420 C35 Y83 26 Y83 C36 C27 C 0 1 Y N N -17.709 -32.632 -9.748 5.849 -0.347 0.544 C36 Y83 27 Y83 C37 C28 C 0 1 Y N N -18.340 -32.857 -8.512 5.745 0.836 -0.189 C37 Y83 28 Y83 C38 C29 C 0 1 Y N N -19.738 -32.756 -8.324 6.760 1.207 -1.026 C38 Y83 29 Y83 C39 C30 C 0 1 Y N N -20.567 -32.410 -9.414 7.894 0.417 -1.152 C39 Y83 30 Y83 C40 C31 C 0 1 Y N N -19.987 -32.170 -10.671 8.017 -0.755 -0.438 C40 Y83 31 Y83 N08 N1 N 0 1 N N N -16.215 -34.833 -8.278 2.763 -0.366 -0.304 N08 Y83 32 Y83 N14 N2 N 0 1 N N N -14.691 -30.256 -6.207 -2.875 -2.781 0.437 N14 Y83 33 Y83 N23 N3 N 0 1 N N N -17.317 -29.195 -6.563 -4.501 0.492 0.707 N23 Y83 34 Y83 N27 N4 N 0 1 Y N N -20.663 -27.932 -9.989 -6.809 3.951 -0.765 N27 Y83 35 Y83 N34 N5 N 0 1 Y N N -17.775 -32.095 -11.978 6.819 -2.242 1.242 N34 Y83 36 Y83 O05 O1 O 0 1 N N N -16.269 -37.078 -7.298 2.917 1.586 -1.573 O05 Y83 37 Y83 O07 O2 O 0 1 N N N -16.682 -35.224 -6.031 2.515 1.643 0.609 O07 Y83 38 Y83 O22 O3 O 0 1 N N N -18.242 -30.993 -5.498 -4.801 -1.466 1.707 O22 Y83 39 Y83 S11 S1 S 0 1 N N N -14.078 -33.324 -6.335 -0.105 -1.341 0.428 S11 Y83 40 Y83 H1 H1 H 0 1 N N N -16.811 -39.602 -8.190 3.768 3.238 0.356 H1 Y83 41 Y83 H2 H2 H 0 1 N N N -18.593 -39.398 -8.272 4.920 3.269 -1.000 H2 Y83 42 Y83 H3 H3 H 0 1 N N N -17.526 -38.405 -9.322 3.897 4.687 -0.670 H3 Y83 43 Y83 H4 H4 H 0 1 N N N -17.678 -37.622 -5.068 1.441 4.588 -1.120 H4 Y83 44 Y83 H5 H5 H 0 1 N N N -18.716 -38.910 -5.769 0.715 3.099 -1.770 H5 Y83 45 Y83 H6 H6 H 0 1 N N N -16.940 -39.154 -5.647 1.312 3.139 -0.094 H6 Y83 46 Y83 H7 H7 H 0 1 N N N -18.729 -35.997 -6.731 4.082 3.213 -3.354 H7 Y83 47 Y83 H8 H8 H 0 1 N N N -18.634 -36.337 -8.492 2.333 3.142 -3.674 H8 Y83 48 Y83 H9 H9 H 0 1 N N N -19.701 -37.330 -7.442 3.059 4.631 -3.023 H9 Y83 49 Y83 H10 H10 H 0 1 N N N -14.660 -35.133 -9.668 2.621 -2.107 0.857 H10 Y83 50 Y83 H11 H11 H 0 1 N N N -13.576 -35.402 -7.501 1.048 -1.082 2.526 H11 Y83 51 Y83 H12 H12 H 0 1 N N N -12.871 -33.981 -8.345 1.070 0.421 1.572 H12 Y83 52 Y83 H13 H13 H 0 1 N N N -16.074 -32.429 -7.412 -1.678 0.274 1.275 H13 Y83 53 Y83 H14 H14 H 0 1 N N N -16.459 -33.189 -5.830 -1.701 -1.229 2.228 H14 Y83 54 Y83 H15 H15 H 0 1 N N N -15.642 -31.237 -4.598 -2.739 -0.980 -0.630 H15 Y83 55 Y83 H16 H16 H 0 1 N N N -15.136 -29.061 -3.806 -3.152 -5.407 0.306 H16 Y83 56 Y83 H17 H17 H 0 1 N N N -13.514 -27.788 -2.443 -4.321 -6.647 -1.469 H17 Y83 57 Y83 H18 H18 H 0 1 N N N -11.153 -27.499 -3.196 -5.357 -5.435 -3.344 H18 Y83 58 Y83 H19 H19 H 0 1 N N N -10.454 -28.513 -5.366 -5.228 -2.980 -3.449 H19 Y83 59 Y83 H20 H20 H 0 1 N N N -12.083 -29.780 -6.734 -4.063 -1.729 -1.678 H20 Y83 60 Y83 H21 H21 H 0 1 N N N -18.606 -27.551 -6.296 -5.683 1.000 2.363 H21 Y83 61 Y83 H22 H22 H 0 1 N N N -19.412 -29.155 -6.350 -6.583 0.413 0.944 H22 Y83 62 Y83 H23 H23 H 0 1 N N N -21.066 -28.118 -7.951 -7.035 1.893 -0.934 H23 Y83 63 Y83 H24 H24 H 0 1 N N N -20.001 -27.784 -11.986 -6.500 5.981 -0.456 H24 Y83 64 Y83 H25 H25 H 0 1 N N N -17.599 -28.112 -11.414 -5.252 5.636 1.638 H25 Y83 65 Y83 H26 H26 H 0 1 N N N -16.940 -28.404 -9.024 -4.889 3.321 2.469 H26 Y83 66 Y83 H27 H27 H 0 1 N N N -14.228 -32.901 -10.307 3.616 0.524 2.039 H27 Y83 67 Y83 H28 H28 H 0 1 N N N -14.892 -32.222 -8.783 3.418 -0.986 2.960 H28 Y83 68 Y83 H29 H29 H 0 1 N N N -15.592 -32.249 -12.329 5.229 -2.873 2.588 H29 Y83 69 Y83 H30 H30 H 0 1 N N N -17.726 -33.120 -7.663 4.865 1.456 -0.096 H30 Y83 70 Y83 H31 H31 H 0 1 N N N -20.170 -32.943 -7.352 6.679 2.122 -1.593 H31 Y83 71 Y83 H32 H32 H 0 1 N N N -21.636 -32.331 -9.283 8.688 0.723 -1.817 H32 Y83 72 Y83 H33 H33 H 0 1 N N N -20.615 -31.901 -11.508 8.903 -1.363 -0.543 H33 Y83 73 Y83 H34 H34 H 0 1 N N N -17.068 -34.519 -8.694 2.930 -0.896 -1.099 H34 Y83 74 Y83 H35 H35 H 0 1 N N N -14.140 -30.860 -6.783 -2.441 -3.259 1.160 H35 Y83 75 Y83 H36 H36 H 0 1 N N N -16.484 -28.745 -6.884 -3.954 1.048 0.130 H36 Y83 76 Y83 H37 H37 H 0 1 N N N -18.106 -31.844 -12.888 7.456 -2.965 1.353 H37 Y83 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 Y83 N34 C33 SING Y N 1 Y83 N34 C35 SING Y N 2 Y83 C33 C32 DOUB Y N 3 Y83 C28 C29 DOUB Y N 4 Y83 C28 N27 SING Y N 5 Y83 C35 C40 DOUB Y N 6 Y83 C35 C36 SING Y N 7 Y83 C40 C39 SING Y N 8 Y83 C29 C30 SING Y N 9 Y83 C32 C36 SING Y N 10 Y83 C32 C31 SING N N 11 Y83 N27 C26 DOUB Y N 12 Y83 C36 C37 DOUB Y N 13 Y83 C31 C09 SING N N 14 Y83 C39 C38 DOUB Y N 15 Y83 C30 C25 DOUB Y N 16 Y83 C09 N08 SING N N 17 Y83 C09 C10 SING N N 18 Y83 C26 C25 SING Y N 19 Y83 C37 C38 SING Y N 20 Y83 C01 C02 SING N N 21 Y83 N08 C06 SING N N 22 Y83 C25 C24 SING N N 23 Y83 C10 S11 SING N N 24 Y83 C04 C02 SING N N 25 Y83 O05 C02 SING N N 26 Y83 O05 C06 SING N N 27 Y83 C02 C03 SING N N 28 Y83 C06 O07 DOUB N N 29 Y83 C24 N23 SING N N 30 Y83 N23 C21 SING N N 31 Y83 C12 S11 SING N N 32 Y83 C12 C13 SING N N 33 Y83 N14 C13 SING N N 34 Y83 N14 C15 SING N N 35 Y83 C21 C13 SING N N 36 Y83 C21 O22 DOUB N N 37 Y83 C20 C15 DOUB Y N 38 Y83 C20 C19 SING Y N 39 Y83 C15 C16 SING Y N 40 Y83 C19 C18 DOUB Y N 41 Y83 C16 C17 DOUB Y N 42 Y83 C18 C17 SING Y N 43 Y83 C01 H1 SING N N 44 Y83 C01 H2 SING N N 45 Y83 C01 H3 SING N N 46 Y83 C03 H4 SING N N 47 Y83 C03 H5 SING N N 48 Y83 C03 H6 SING N N 49 Y83 C04 H7 SING N N 50 Y83 C04 H8 SING N N 51 Y83 C04 H9 SING N N 52 Y83 C09 H10 SING N N 53 Y83 C10 H11 SING N N 54 Y83 C10 H12 SING N N 55 Y83 C12 H13 SING N N 56 Y83 C12 H14 SING N N 57 Y83 C13 H15 SING N N 58 Y83 C16 H16 SING N N 59 Y83 C17 H17 SING N N 60 Y83 C18 H18 SING N N 61 Y83 C19 H19 SING N N 62 Y83 C20 H20 SING N N 63 Y83 C24 H21 SING N N 64 Y83 C24 H22 SING N N 65 Y83 C26 H23 SING N N 66 Y83 C28 H24 SING N N 67 Y83 C29 H25 SING N N 68 Y83 C30 H26 SING N N 69 Y83 C31 H27 SING N N 70 Y83 C31 H28 SING N N 71 Y83 C33 H29 SING N N 72 Y83 C37 H30 SING N N 73 Y83 C38 H31 SING N N 74 Y83 C39 H32 SING N N 75 Y83 C40 H33 SING N N 76 Y83 N08 H34 SING N N 77 Y83 N14 H35 SING N N 78 Y83 N23 H36 SING N N 79 Y83 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 Y83 SMILES ACDLabs 12.01 "CC(C)(C)OC(=O)NC(CSCC(C(=O)NCc1cnccc1)Nc2ccccc2)Cc4c3c(cccc3)nc4" Y83 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+/m0/s1" Y83 InChIKey InChI 1.03 YCHZAYWZVPKZNW-LBNVMWSVSA-N Y83 SMILES_CANONICAL CACTVS 3.385 "CC(C)(C)OC(=O)N[C@H](CSC[C@@H](Nc1ccccc1)C(=O)NCc2cccnc2)Cc3c[nH]c4ccccc34" Y83 SMILES CACTVS 3.385 "CC(C)(C)OC(=O)N[CH](CSC[CH](Nc1ccccc1)C(=O)NCc2cccnc2)Cc3c[nH]c4ccccc34" Y83 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2c1cccc2)CSC[C@H](C(=O)NCc3cccnc3)Nc4ccccc4" Y83 SMILES "OpenEye OEToolkits" 2.0.6 "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 Y83 "SYSTEMATIC NAME" ACDLabs 12.01 "tert-butyl [(2S)-1-(1H-indol-3-yl)-3-{[(2S)-3-oxo-2-(phenylamino)-3-{[(pyridin-3-yl)methyl]amino}propyl]sulfanyl}propan-2-yl]carbamate" Y83 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{tert}-butyl ~{N}-[(2~{S})-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 Y83 "Create component" 2017-10-25 RCSB Y83 "Initial release" 2017-12-13 RCSB #