data_G0D # _chem_comp.id G0D _chem_comp.name "tert-butyl [(2R)-1-{[(2R)-1-oxo-3-phenyl-1-{[(pyridin-3-yl)methyl]amino}propan-2-yl]sulfanyl}-3-phenylpropan-2-yl]carbamate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C29 H35 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 505.672 _chem_comp.one_letter_code ? _chem_comp.three_letter_code G0D _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 6DA3 _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 G0D C10 C1 C 0 1 N N N -22.898 -16.058 -7.555 -1.026 1.221 0.160 C10 G0D 1 G0D C12 C2 C 0 1 N N R -22.468 -18.745 -5.963 1.615 0.218 -0.128 C12 G0D 2 G0D C13 C3 C 0 1 N N N -23.349 -18.829 -4.680 1.794 0.891 -1.490 C13 G0D 3 G0D C14 C4 C 0 1 Y N N -24.393 -19.950 -4.735 3.180 1.478 -1.581 C14 G0D 4 G0D C15 C5 C 0 1 Y N N -24.453 -20.968 -3.770 4.193 0.764 -2.194 C15 G0D 5 G0D C16 C6 C 0 1 Y N N -25.405 -21.997 -3.815 5.464 1.302 -2.277 C16 G0D 6 G0D C17 C7 C 0 1 Y N N -26.332 -22.044 -4.855 5.721 2.553 -1.749 C17 G0D 7 G0D C18 C8 C 0 1 Y N N -26.287 -21.050 -5.838 4.708 3.266 -1.136 C18 G0D 8 G0D C19 C9 C 0 1 Y N N -25.328 -20.029 -5.771 3.435 2.731 -1.058 C19 G0D 9 G0D C20 C10 C 0 1 N N N -21.273 -19.732 -5.988 2.539 -0.969 -0.029 C20 G0D 10 G0D C23 C11 C 0 1 N N N -20.016 -21.600 -7.022 4.713 -1.951 0.465 C23 G0D 11 G0D C24 C12 C 0 1 Y N N -19.652 -22.043 -8.384 6.072 -1.492 0.928 C24 G0D 12 G0D C25 C13 C 0 1 Y N N -18.372 -22.419 -8.688 6.372 -1.443 2.277 C25 G0D 13 G0D N26 N1 N 0 1 Y N N -17.974 -22.828 -9.895 7.558 -1.042 2.689 N26 G0D 14 G0D C01 C14 C 0 1 N N N -26.060 -13.138 -11.187 -6.920 -1.395 -0.604 C01 G0D 15 G0D C02 C15 C 0 1 N N N -26.977 -14.387 -11.282 -5.764 -2.278 -1.080 C02 G0D 16 G0D C03 C16 C 0 1 N N N -28.237 -14.228 -10.393 -5.385 -3.262 0.028 C03 G0D 17 G0D C04 C17 C 0 1 N N N -27.471 -14.529 -12.765 -6.196 -3.054 -2.326 C04 G0D 18 G0D C06 C18 C 0 1 N N N -25.265 -15.644 -9.825 -4.113 -0.692 -0.406 C06 G0D 19 G0D C09 C19 C 0 1 N N R -22.806 -16.530 -9.111 -2.499 0.922 0.445 C09 G0D 20 G0D C27 C20 C 0 1 Y N N -18.862 -22.877 -10.906 8.500 -0.676 1.842 C27 G0D 21 G0D C28 C21 C 0 1 Y N N -20.178 -22.511 -10.712 8.273 -0.700 0.479 C28 G0D 22 G0D C29 C22 C 0 1 Y N N -20.536 -22.096 -9.432 7.039 -1.121 0.007 C29 G0D 23 G0D C30 C23 C 0 1 N N N -22.163 -17.908 -9.249 -3.277 2.236 0.538 C30 G0D 24 G0D C31 C24 C 0 1 Y N N -20.764 -17.870 -9.707 -4.701 1.950 0.939 C31 G0D 25 G0D C32 C25 C 0 1 Y N N -20.457 -17.858 -11.067 -5.658 1.713 -0.029 C32 G0D 26 G0D C33 C26 C 0 1 Y N N -19.158 -17.812 -11.504 -6.964 1.450 0.339 C33 G0D 27 G0D C34 C27 C 0 1 Y N N -18.141 -17.768 -10.579 -7.313 1.425 1.676 C34 G0D 28 G0D C35 C28 C 0 1 Y N N -18.417 -17.767 -9.226 -6.356 1.661 2.645 C35 G0D 29 G0D C36 C29 C 0 1 Y N N -19.723 -17.815 -8.802 -5.049 1.918 2.277 C36 G0D 30 G0D N08 N2 N 0 1 N N N -24.101 -16.503 -9.867 -3.050 0.103 -0.637 N08 G0D 31 G0D N22 N3 N 0 1 N N N -21.114 -20.649 -6.969 3.815 -0.798 0.369 N22 G0D 32 G0D O05 O1 O 0 1 N N N -26.159 -15.567 -10.909 -4.619 -1.445 -1.401 O05 G0D 33 G0D O07 O2 O 0 1 N N N -25.530 -15.003 -8.811 -4.614 -0.730 0.700 O07 G0D 34 G0D O21 O3 O 0 1 N N N -20.425 -19.705 -5.098 2.134 -2.078 -0.306 O21 G0D 35 G0D S11 S1 S 0 1 N N N -21.810 -16.994 -6.263 -0.103 -0.337 0.051 S11 G0D 36 G0D H1 H1 H 0 1 N N N -22.612 -14.997 -7.517 -0.940 1.760 -0.783 H1 G0D 37 G0D H2 H2 H 0 1 N N N -23.947 -16.167 -7.241 -0.616 1.830 0.965 H2 G0D 38 G0D H3 H3 H 0 1 N N N -23.108 -18.958 -6.832 1.851 0.929 0.664 H3 G0D 39 G0D H4 H4 H 0 1 N N N -22.692 -19.006 -3.816 1.659 0.154 -2.280 H4 G0D 40 G0D H5 H5 H 0 1 N N N -23.873 -17.870 -4.552 1.056 1.685 -1.602 H5 G0D 41 G0D H6 H6 H 0 1 N N N -23.738 -20.958 -2.961 3.992 -0.213 -2.606 H6 G0D 42 G0D H7 H7 H 0 1 N N N -25.420 -22.753 -3.044 6.255 0.744 -2.756 H7 G0D 43 G0D H8 H8 H 0 1 N N N -27.070 -22.832 -4.901 6.714 2.973 -1.814 H8 G0D 44 G0D H9 H9 H 0 1 N N N -26.995 -21.069 -6.653 4.908 4.246 -0.727 H9 G0D 45 G0D H10 H10 H 0 1 N N N -25.311 -19.278 -6.547 2.644 3.289 -0.580 H10 G0D 46 G0D H11 H11 H 0 1 N N N -20.302 -22.487 -6.437 4.803 -2.424 -0.513 H11 G0D 47 G0D H12 H12 H 0 1 N N N -19.132 -21.130 -6.566 4.309 -2.668 1.180 H12 G0D 48 G0D H13 H13 H 0 1 N N N -17.635 -22.383 -7.899 5.626 -1.735 3.000 H13 G0D 49 G0D H14 H14 H 0 1 N N N -25.703 -13.022 -10.153 -7.190 -0.693 -1.393 H14 G0D 50 G0D H15 H15 H 0 1 N N N -25.199 -13.264 -11.860 -7.779 -2.020 -0.363 H15 G0D 51 G0D H16 H16 H 0 1 N N N -26.628 -12.243 -11.481 -6.612 -0.842 0.284 H16 G0D 52 G0D H17 H17 H 0 1 N N N -27.933 -14.125 -9.341 -6.245 -3.888 0.269 H17 G0D 53 G0D H18 H18 H 0 1 N N N -28.794 -13.331 -10.703 -4.562 -3.891 -0.312 H18 G0D 54 G0D H19 H19 H 0 1 N N N -28.878 -15.115 -10.504 -5.077 -2.710 0.915 H19 G0D 55 G0D H20 H20 H 0 1 N N N -28.123 -15.410 -12.852 -6.466 -2.352 -3.116 H20 G0D 56 G0D H21 H21 H 0 1 N N N -28.032 -13.628 -13.052 -5.373 -3.683 -2.665 H21 G0D 57 G0D H22 H22 H 0 1 N N N -26.603 -14.648 -13.431 -7.056 -3.679 -2.085 H22 G0D 58 G0D H23 H23 H 0 1 N N N -22.130 -15.813 -9.601 -2.584 0.383 1.389 H23 G0D 59 G0D H24 H24 H 0 1 N N N -18.540 -23.207 -11.882 9.459 -0.349 2.217 H24 G0D 60 G0D H25 H25 H 0 1 N N N -20.898 -22.545 -11.516 9.048 -0.398 -0.210 H25 G0D 61 G0D H26 H26 H 0 1 N N N -21.560 -21.801 -9.255 6.833 -1.150 -1.053 H26 G0D 62 G0D H27 H27 H 0 1 N N N -22.749 -18.493 -9.973 -2.812 2.882 1.282 H27 G0D 63 G0D H28 H28 H 0 1 N N N -22.193 -18.404 -8.268 -3.266 2.734 -0.432 H28 G0D 64 G0D H29 H29 H 0 1 N N N -21.258 -17.885 -11.791 -5.385 1.733 -1.074 H29 G0D 65 G0D H30 H30 H 0 1 N N N -18.936 -17.810 -12.561 -7.712 1.266 -0.418 H30 G0D 66 G0D H31 H31 H 0 1 N N N -17.115 -17.734 -10.915 -8.334 1.220 1.964 H31 G0D 67 G0D H32 H32 H 0 1 N N N -17.612 -17.729 -8.507 -6.628 1.641 3.690 H32 G0D 68 G0D H33 H33 H 0 1 N N N -19.939 -17.810 -7.744 -4.300 2.099 3.034 H33 G0D 69 G0D H34 H34 H 0 1 N N N -24.176 -17.235 -10.545 -2.649 0.134 -1.520 H34 G0D 70 G0D H35 H35 H 0 1 N N N -21.793 -20.674 -7.703 4.139 0.089 0.591 H35 G0D 71 # # 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 G0D C04 C02 SING N N 1 G0D C33 C32 DOUB Y N 2 G0D C33 C34 SING Y N 3 G0D C02 C01 SING N N 4 G0D C02 O05 SING N N 5 G0D C02 C03 SING N N 6 G0D C32 C31 SING Y N 7 G0D O05 C06 SING N N 8 G0D C27 C28 DOUB Y N 9 G0D C27 N26 SING Y N 10 G0D C28 C29 SING Y N 11 G0D C34 C35 DOUB Y N 12 G0D N26 C25 DOUB Y N 13 G0D N08 C06 SING N N 14 G0D N08 C09 SING N N 15 G0D C06 O07 DOUB N N 16 G0D C31 C30 SING N N 17 G0D C31 C36 DOUB Y N 18 G0D C29 C24 DOUB Y N 19 G0D C30 C09 SING N N 20 G0D C35 C36 SING Y N 21 G0D C09 C10 SING N N 22 G0D C25 C24 SING Y N 23 G0D C24 C23 SING N N 24 G0D C10 S11 SING N N 25 G0D C23 N22 SING N N 26 G0D N22 C20 SING N N 27 G0D S11 C12 SING N N 28 G0D C20 C12 SING N N 29 G0D C20 O21 DOUB N N 30 G0D C12 C13 SING N N 31 G0D C18 C19 DOUB Y N 32 G0D C18 C17 SING Y N 33 G0D C19 C14 SING Y N 34 G0D C17 C16 DOUB Y N 35 G0D C14 C13 SING N N 36 G0D C14 C15 DOUB Y N 37 G0D C16 C15 SING Y N 38 G0D C10 H1 SING N N 39 G0D C10 H2 SING N N 40 G0D C12 H3 SING N N 41 G0D C13 H4 SING N N 42 G0D C13 H5 SING N N 43 G0D C15 H6 SING N N 44 G0D C16 H7 SING N N 45 G0D C17 H8 SING N N 46 G0D C18 H9 SING N N 47 G0D C19 H10 SING N N 48 G0D C23 H11 SING N N 49 G0D C23 H12 SING N N 50 G0D C25 H13 SING N N 51 G0D C01 H14 SING N N 52 G0D C01 H15 SING N N 53 G0D C01 H16 SING N N 54 G0D C03 H17 SING N N 55 G0D C03 H18 SING N N 56 G0D C03 H19 SING N N 57 G0D C04 H20 SING N N 58 G0D C04 H21 SING N N 59 G0D C04 H22 SING N N 60 G0D C09 H23 SING N N 61 G0D C27 H24 SING N N 62 G0D C28 H25 SING N N 63 G0D C29 H26 SING N N 64 G0D C30 H27 SING N N 65 G0D C30 H28 SING N N 66 G0D C32 H29 SING N N 67 G0D C33 H30 SING N N 68 G0D C34 H31 SING N N 69 G0D C35 H32 SING N N 70 G0D C36 H33 SING N N 71 G0D N08 H34 SING N N 72 G0D N22 H35 SING N N 73 # # 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 G0D SMILES ACDLabs 12.01 "C(SC(Cc1ccccc1)C(=O)NCc2cnccc2)C(Cc3ccccc3)NC(=O)OC(C)(C)C" G0D InChI InChI 1.03 "InChI=1S/C29H35N3O3S/c1-29(2,3)35-28(34)32-25(17-22-11-6-4-7-12-22)21-36-26(18-23-13-8-5-9-14-23)27(33)31-20-24-15-10-16-30-19-24/h4-16,19,25-26H,17-18,20-21H2,1-3H3,(H,31,33)(H,32,34)/t25-,26-/m1/s1" G0D InChIKey InChI 1.03 DPUYQVBTNSUNNA-CLJLJLNGSA-N G0D SMILES_CANONICAL CACTVS 3.385 "CC(C)(C)OC(=O)N[C@@H](CS[C@H](Cc1ccccc1)C(=O)NCc2cccnc2)Cc3ccccc3" G0D SMILES CACTVS 3.385 "CC(C)(C)OC(=O)N[CH](CS[CH](Cc1ccccc1)C(=O)NCc2cccnc2)Cc3ccccc3" G0D SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)CS[C@H](Cc2ccccc2)C(=O)NCc3cccnc3" G0D SMILES "OpenEye OEToolkits" 2.0.6 "CC(C)(C)OC(=O)NC(Cc1ccccc1)CSC(Cc2ccccc2)C(=O)NCc3cccnc3" # # 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 G0D "SYSTEMATIC NAME" ACDLabs 12.01 "tert-butyl [(2R)-1-{[(2R)-1-oxo-3-phenyl-1-{[(pyridin-3-yl)methyl]amino}propan-2-yl]sulfanyl}-3-phenylpropan-2-yl]carbamate" G0D "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{tert}-butyl ~{N}-[(2~{R})-1-[(2~{R})-1-oxidanylidene-3-phenyl-1-(pyridin-3-ylmethylamino)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 G0D "Create component" 2018-05-02 RCSB G0D "Initial release" 2019-04-03 RCSB ##