data_G0Y # _chem_comp.id G0Y _chem_comp.name "tert-butyl [(2R)-1-{[(2S)-1-oxo-3-phenyl-1-{[2-(pyridin-3-yl)ethyl]amino}propan-2-yl]sulfanyl}-3-phenylpropan-2-yl]carbamate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C30 H37 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 2018-05-02 _chem_comp.pdbx_modified_date 2019-03-29 _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 519.698 _chem_comp.one_letter_code ? _chem_comp.three_letter_code G0Y _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 6DAG _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 G0Y C10 C1 C 0 1 N N N -15.401 -34.945 -7.186 -1.572 1.535 -0.199 C10 G0Y 1 G0Y C15 C2 C 0 1 Y N N -12.074 -30.754 -4.638 2.726 3.704 -0.908 C15 G0Y 2 G0Y C17 C3 C 0 1 Y N N -12.619 -31.489 -2.388 5.085 4.065 -0.708 C17 G0Y 3 G0Y C20 C4 C 0 1 N N N -16.430 -31.656 -6.122 2.285 0.012 0.383 C20 G0Y 4 G0Y C24 C5 C 0 1 N N N -18.631 -28.675 -6.448 5.784 -0.605 -0.715 C24 G0Y 5 G0Y C01 C6 C 0 1 N N N -15.911 -39.117 -6.274 -6.682 -2.469 -0.308 C01 G0Y 6 G0Y C02 C7 C 0 1 N N N -17.328 -39.004 -5.653 -5.327 -3.169 -0.191 C02 G0Y 7 G0Y C04 C8 C 0 1 N N N -17.283 -39.666 -4.215 -5.030 -3.462 1.281 C04 G0Y 8 G0Y C16 C9 C 0 1 Y N N -11.716 -30.942 -3.297 3.895 4.269 -1.383 C16 G0Y 9 G0Y C06 C10 C 0 1 N N N -17.660 -36.794 -6.796 -4.127 -1.107 -0.151 C06 G0Y 10 G0Y C18 C11 C 0 1 Y N N -13.868 -31.862 -2.782 5.103 3.306 0.447 C18 G0Y 11 G0Y C23 C12 C 0 1 N N N -18.384 -30.132 -6.296 4.531 -0.893 0.115 C23 G0Y 12 G0Y C31 C13 C 0 1 N N N -17.026 -34.445 -8.912 -3.986 2.049 -0.585 C31 G0Y 13 G0Y C32 C14 C 0 1 Y N N -18.095 -33.635 -9.376 -5.397 1.634 -0.256 C32 G0Y 14 G0Y C33 C15 C 0 1 Y N N -18.704 -32.703 -8.544 -6.003 2.099 0.896 C33 G0Y 15 G0Y C09 C16 C 0 1 N N R -16.852 -34.517 -7.406 -3.004 1.048 0.028 C09 G0Y 16 G0Y C12 C17 C 0 1 N N S -14.928 -32.137 -6.414 1.208 1.006 0.029 C12 G0Y 17 G0Y C03 C18 C 0 1 N N N -18.403 -39.789 -6.409 -5.362 -4.483 -0.975 C03 G0Y 18 G0Y C13 C19 C 0 1 N N N -13.887 -31.001 -6.473 1.471 2.324 0.761 C13 G0Y 19 G0Y C14 C20 C 0 1 Y N N -13.358 -31.113 -5.067 2.745 2.940 0.244 C14 G0Y 20 G0Y C19 C21 C 0 1 Y N N -14.210 -31.671 -4.100 3.934 2.741 0.921 C19 G0Y 21 G0Y C25 C22 C 0 1 Y N N -19.015 -28.548 -7.853 6.860 -1.599 -0.362 C25 G0Y 22 G0Y C26 C23 C 0 1 Y N N -18.113 -28.574 -8.912 6.964 -2.796 -1.052 C26 G0Y 23 G0Y C27 C24 C 0 1 Y N N -18.526 -28.481 -10.242 7.970 -3.680 -0.693 C27 G0Y 24 G0Y C28 C25 C 0 1 Y N N -19.906 -28.394 -10.467 8.830 -3.341 0.334 C28 G0Y 25 G0Y C30 C26 C 0 1 Y N N -20.352 -28.491 -8.193 7.760 -1.325 0.651 C30 G0Y 26 G0Y C34 C27 C 0 1 Y N N -19.713 -31.920 -9.002 -7.297 1.718 1.199 C34 G0Y 27 G0Y C35 C28 C 0 1 Y N N -20.120 -32.072 -10.304 -7.985 0.873 0.349 C35 G0Y 28 G0Y C36 C29 C 0 1 Y N N -19.518 -33.013 -11.142 -7.379 0.408 -0.804 C36 G0Y 29 G0Y C37 C30 C 0 1 Y N N -18.507 -33.791 -10.673 -6.088 0.794 -1.109 C37 G0Y 30 G0Y N08 N1 N 0 1 N N N -17.865 -35.417 -6.724 -3.181 -0.261 -0.605 N08 G0Y 31 G0Y N22 N2 N 0 1 N N N -17.015 -30.534 -6.659 3.485 0.073 -0.228 N22 G0Y 32 G0Y N29 N3 N 0 1 Y N N -20.786 -28.396 -9.436 8.701 -2.192 0.970 N29 G0Y 33 G0Y O05 O1 O 0 1 N N N -17.693 -37.562 -5.581 -4.290 -2.310 -0.733 O05 G0Y 34 G0Y O07 O2 O 0 1 N N N -17.448 -37.303 -7.896 -4.832 -0.784 0.784 O07 G0Y 35 G0Y O21 O3 O 0 1 N N N -17.123 -32.326 -5.264 2.072 -0.842 1.217 O21 G0Y 36 G0Y S11 S1 S 0 1 N N N -14.636 -33.405 -7.761 -0.408 0.349 0.528 S11 G0Y 37 G0Y H1 H1 H 0 1 N N N -15.119 -35.812 -7.802 -1.383 1.621 -1.269 H1 G0Y 38 G0Y H2 H2 H 0 1 N N N -15.179 -35.158 -6.130 -1.440 2.509 0.272 H2 G0Y 39 G0Y H3 H3 H 0 1 N N N -11.365 -30.335 -5.336 1.797 3.862 -1.436 H3 G0Y 40 G0Y H4 H4 H 0 1 N N N -12.325 -31.619 -1.357 5.998 4.506 -1.079 H4 G0Y 41 G0Y H5 H5 H 0 1 N N N -17.721 -28.096 -6.234 5.544 -0.690 -1.775 H5 G0Y 42 G0Y H6 H6 H 0 1 N N N -19.443 -28.341 -5.785 6.136 0.404 -0.502 H6 G0Y 43 G0Y H7 H7 H 0 1 N N N -15.200 -38.528 -5.676 -6.894 -2.261 -1.357 H7 G0Y 44 G0Y H8 H8 H 0 1 N N N -15.598 -40.171 -6.283 -7.461 -3.115 0.098 H8 G0Y 45 G0Y H9 H9 H 0 1 N N N -15.930 -38.732 -7.304 -6.657 -1.533 0.250 H9 G0Y 46 G0Y H10 H10 H 0 1 N N N -16.527 -39.156 -3.599 -5.808 -4.107 1.688 H10 G0Y 47 G0Y H11 H11 H 0 1 N N N -18.269 -39.572 -3.737 -4.064 -3.961 1.365 H11 G0Y 48 G0Y H12 H12 H 0 1 N N N -17.021 -40.730 -4.309 -5.005 -2.526 1.839 H12 G0Y 49 G0Y H13 H13 H 0 1 N N N -10.728 -30.660 -2.964 3.880 4.869 -2.280 H13 G0Y 50 G0Y H14 H14 H 0 1 N N N -14.568 -32.294 -2.082 6.030 3.154 0.979 H14 G0Y 51 G0Y H15 H15 H 0 1 N N N -19.090 -30.675 -6.942 4.178 -1.902 -0.097 H15 G0Y 52 G0Y H16 H16 H 0 1 N N N -18.562 -30.408 -5.246 4.771 -0.808 1.175 H16 G0Y 53 G0Y H17 H17 H 0 1 N N N -17.194 -35.468 -9.281 -3.857 2.068 -1.667 H17 G0Y 54 G0Y H18 H18 H 0 1 N N N -16.093 -34.049 -9.340 -3.795 3.042 -0.178 H18 G0Y 55 G0Y H19 H19 H 0 1 N N N -18.370 -32.601 -7.522 -5.465 2.759 1.561 H19 G0Y 56 G0Y H20 H20 H 0 1 N N N -16.970 -33.501 -7.000 -3.194 0.963 1.098 H20 G0Y 57 G0Y H21 H21 H 0 1 N N N -14.657 -32.705 -5.512 1.214 1.180 -1.047 H21 G0Y 58 G0Y H22 H22 H 0 1 N N N -19.374 -39.658 -5.908 -5.574 -4.275 -2.024 H22 G0Y 59 G0Y H23 H23 H 0 1 N N N -18.470 -39.417 -7.442 -4.396 -4.982 -0.891 H23 G0Y 60 G0Y H24 H24 H 0 1 N N N -18.137 -40.856 -6.420 -6.141 -5.128 -0.568 H24 G0Y 61 G0Y H25 H25 H 0 1 N N N -13.108 -31.191 -7.226 0.640 3.008 0.587 H25 G0Y 62 G0Y H26 H26 H 0 1 N N N -14.351 -30.022 -6.665 1.567 2.134 1.830 H26 G0Y 63 G0Y H27 H27 H 0 1 N N N -15.200 -31.970 -4.412 3.949 2.144 1.821 H27 G0Y 64 G0Y H28 H28 H 0 1 N N N -17.059 -28.669 -8.698 6.277 -3.035 -1.851 H28 G0Y 65 G0Y H29 H29 H 0 1 N N N -17.817 -28.476 -11.057 8.080 -4.623 -1.209 H29 G0Y 66 G0Y H30 H30 H 0 1 N N N -20.275 -28.324 -11.480 9.616 -4.023 0.620 H30 G0Y 67 G0Y H31 H31 H 0 1 N N N -21.083 -28.526 -7.398 7.689 -0.392 1.190 H31 G0Y 68 G0Y H32 H32 H 0 1 N N N -20.185 -31.194 -8.357 -7.770 2.080 2.100 H32 G0Y 69 G0Y H33 H33 H 0 1 N N N -20.919 -31.454 -10.687 -8.996 0.575 0.585 H33 G0Y 70 G0Y H34 H34 H 0 1 N N N -19.856 -33.122 -12.162 -7.919 -0.248 -1.470 H34 G0Y 71 G0Y H35 H35 H 0 1 N N N -18.035 -34.522 -11.314 -5.615 0.431 -2.010 H35 G0Y 72 G0Y H36 H36 H 0 1 N N N -18.652 -35.036 -6.240 -2.618 -0.518 -1.352 H36 G0Y 73 G0Y H37 H37 H 0 1 N N N -16.499 -29.978 -7.311 3.655 0.756 -0.895 H37 G0Y 74 # # 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 G0Y C36 C37 DOUB Y N 1 G0Y C36 C35 SING Y N 2 G0Y C37 C32 SING Y N 3 G0Y C28 C27 DOUB Y N 4 G0Y C28 N29 SING Y N 5 G0Y C35 C34 DOUB Y N 6 G0Y C27 C26 SING Y N 7 G0Y N29 C30 DOUB Y N 8 G0Y C32 C31 SING N N 9 G0Y C32 C33 DOUB Y N 10 G0Y C34 C33 SING Y N 11 G0Y C26 C25 DOUB Y N 12 G0Y C31 C09 SING N N 13 G0Y C30 C25 SING Y N 14 G0Y O07 C06 DOUB N N 15 G0Y C25 C24 SING N N 16 G0Y S11 C10 SING N N 17 G0Y S11 C12 SING N N 18 G0Y C09 C10 SING N N 19 G0Y C09 N08 SING N N 20 G0Y C06 N08 SING N N 21 G0Y C06 O05 SING N N 22 G0Y N22 C23 SING N N 23 G0Y N22 C20 SING N N 24 G0Y C13 C12 SING N N 25 G0Y C13 C14 SING N N 26 G0Y C24 C23 SING N N 27 G0Y C12 C20 SING N N 28 G0Y C03 C02 SING N N 29 G0Y C01 C02 SING N N 30 G0Y C20 O21 DOUB N N 31 G0Y C02 O05 SING N N 32 G0Y C02 C04 SING N N 33 G0Y C14 C15 DOUB Y N 34 G0Y C14 C19 SING Y N 35 G0Y C15 C16 SING Y N 36 G0Y C19 C18 DOUB Y N 37 G0Y C16 C17 DOUB Y N 38 G0Y C18 C17 SING Y N 39 G0Y C10 H1 SING N N 40 G0Y C10 H2 SING N N 41 G0Y C15 H3 SING N N 42 G0Y C17 H4 SING N N 43 G0Y C24 H5 SING N N 44 G0Y C24 H6 SING N N 45 G0Y C01 H7 SING N N 46 G0Y C01 H8 SING N N 47 G0Y C01 H9 SING N N 48 G0Y C04 H10 SING N N 49 G0Y C04 H11 SING N N 50 G0Y C04 H12 SING N N 51 G0Y C16 H13 SING N N 52 G0Y C18 H14 SING N N 53 G0Y C23 H15 SING N N 54 G0Y C23 H16 SING N N 55 G0Y C31 H17 SING N N 56 G0Y C31 H18 SING N N 57 G0Y C33 H19 SING N N 58 G0Y C09 H20 SING N N 59 G0Y C12 H21 SING N N 60 G0Y C03 H22 SING N N 61 G0Y C03 H23 SING N N 62 G0Y C03 H24 SING N N 63 G0Y C13 H25 SING N N 64 G0Y C13 H26 SING N N 65 G0Y C19 H27 SING N N 66 G0Y C26 H28 SING N N 67 G0Y C27 H29 SING N N 68 G0Y C28 H30 SING N N 69 G0Y C30 H31 SING N N 70 G0Y C34 H32 SING N N 71 G0Y C35 H33 SING N N 72 G0Y C36 H34 SING N N 73 G0Y C37 H35 SING N N 74 G0Y N08 H36 SING N N 75 G0Y N22 H37 SING N N 76 # # 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 G0Y SMILES ACDLabs 12.01 "C(C(Cc1ccccc1)NC(OC(C)(C)C)=O)SC(C(=O)NCCc2cccnc2)Cc3ccccc3" G0Y InChI InChI 1.03 "InChI=1S/C30H37N3O3S/c1-30(2,3)36-29(35)33-26(19-23-11-6-4-7-12-23)22-37-27(20-24-13-8-5-9-14-24)28(34)32-18-16-25-15-10-17-31-21-25/h4-15,17,21,26-27H,16,18-20,22H2,1-3H3,(H,32,34)(H,33,35)/t26-,27+/m1/s1" G0Y InChIKey InChI 1.03 WMAJRQYZQMKYGY-SXOMAYOGSA-N G0Y SMILES_CANONICAL CACTVS 3.385 "CC(C)(C)OC(=O)N[C@@H](CS[C@@H](Cc1ccccc1)C(=O)NCCc2cccnc2)Cc3ccccc3" G0Y SMILES CACTVS 3.385 "CC(C)(C)OC(=O)N[CH](CS[CH](Cc1ccccc1)C(=O)NCCc2cccnc2)Cc3ccccc3" G0Y SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)CS[C@@H](Cc2ccccc2)C(=O)NCCc3cccnc3" G0Y SMILES "OpenEye OEToolkits" 2.0.6 "CC(C)(C)OC(=O)NC(Cc1ccccc1)CSC(Cc2ccccc2)C(=O)NCCc3cccnc3" # # 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 G0Y "SYSTEMATIC NAME" ACDLabs 12.01 "tert-butyl [(2R)-1-{[(2S)-1-oxo-3-phenyl-1-{[2-(pyridin-3-yl)ethyl]amino}propan-2-yl]sulfanyl}-3-phenylpropan-2-yl]carbamate" G0Y "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{tert}-butyl ~{N}-[(2~{R})-1-[(2~{S})-1-oxidanylidene-3-phenyl-1-(2-pyridin-3-ylethylamino)propan-2-yl]sulfanyl-3-phenyl-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 G0Y "Create component" 2018-05-02 RCSB G0Y "Initial release" 2019-04-03 RCSB ##