data_G1J # _chem_comp.id G1J _chem_comp.name "tert-butyl [(2R)-1-{[(2S)-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 G1J _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 6DA5 _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 G1J C12 C1 C 0 1 N N S -21.763 -18.705 -4.896 1.572 0.468 0.258 C12 G1J 1 G1J C13 C2 C 0 1 N N N -23.372 -18.679 -5.122 1.966 1.824 0.846 C13 G1J 2 G1J C14 C3 C 0 1 Y N N -24.333 -19.861 -4.994 3.354 2.187 0.385 C14 G1J 3 G1J C15 C4 C 0 1 Y N N -24.378 -20.786 -3.931 3.539 2.789 -0.845 C15 G1J 4 G1J C16 C5 C 0 1 Y N N -25.342 -21.821 -3.905 4.812 3.122 -1.268 C16 G1J 5 G1J C17 C6 C 0 1 Y N N -26.300 -21.949 -4.917 5.901 2.852 -0.460 C17 G1J 6 G1J C18 C7 C 0 1 Y N N -26.271 -21.026 -5.949 5.716 2.249 0.771 C18 G1J 7 G1J C19 C8 C 0 1 Y N N -25.319 -20.011 -5.964 4.442 1.922 1.196 C19 G1J 8 G1J C20 C9 C 0 1 N N N -20.874 -19.942 -5.380 2.478 -0.602 0.811 C20 G1J 9 G1J C23 C10 C 0 1 N N N -20.322 -22.001 -6.602 4.591 -1.814 0.832 C23 G1J 10 G1J C24 C11 C 0 1 Y N N -19.700 -22.280 -7.972 5.901 -1.798 0.086 C24 G1J 11 G1J C25 C12 C 0 1 Y N N -18.312 -22.441 -8.083 6.948 -1.012 0.528 C25 G1J 12 G1J C29 C13 C 0 1 Y N N -20.408 -22.433 -9.138 6.072 -2.577 -1.048 C29 G1J 13 G1J C30 C14 C 0 1 N N N -22.032 -18.374 -8.632 -3.379 2.118 -0.843 C30 G1J 14 G1J C32 C15 C 0 1 Y N N -19.593 -17.931 -8.694 -5.454 2.601 0.472 C32 G1J 15 G1J C33 C16 C 0 1 Y N N -18.397 -17.900 -9.314 -6.805 2.437 0.711 C33 G1J 16 G1J C34 C17 C 0 1 Y N N -18.333 -18.267 -10.652 -7.553 1.601 -0.097 C34 G1J 17 G1J C35 C18 C 0 1 Y N N -19.485 -18.667 -11.321 -6.950 0.930 -1.145 C35 G1J 18 G1J C01 C19 C 0 1 N N N -27.631 -14.516 -9.833 -6.694 -1.941 -0.306 C01 G1J 19 G1J C02 C20 C 0 1 N N N -26.589 -15.484 -10.427 -5.460 -2.798 -0.018 C02 G1J 20 G1J C03 C21 C 0 1 N N N -27.157 -16.896 -10.570 -5.294 -2.961 1.495 C03 G1J 21 G1J C04 C22 C 0 1 N N N -26.196 -14.926 -11.804 -5.632 -4.174 -0.664 C04 G1J 22 G1J C06 C23 C 0 1 N N N -25.192 -16.341 -8.592 -3.987 -0.922 -0.100 C06 G1J 23 G1J C09 C24 C 0 1 N N R -22.802 -17.095 -8.415 -2.586 1.071 -0.060 C09 G1J 24 G1J C10 C25 C 0 1 N N N -22.761 -16.675 -6.898 -1.088 1.335 -0.228 C10 G1J 25 G1J C27 C26 C 0 1 Y N N -18.380 -22.824 -10.353 8.293 -1.715 -1.205 C27 G1J 26 G1J C28 C27 C 0 1 Y N N -19.792 -22.699 -10.339 7.294 -2.530 -1.702 C28 G1J 27 G1J C31 C28 C 0 1 Y N N -20.776 -18.306 -9.336 -4.852 1.934 -0.579 C31 G1J 28 G1J C36 C29 C 0 1 Y N N -20.688 -18.689 -10.671 -5.599 1.095 -1.384 C36 G1J 29 G1J N08 N1 N 0 1 N N N -24.167 -17.322 -8.772 -2.907 -0.265 -0.567 N08 G1J 30 G1J N22 N2 N 0 1 N N N -21.358 -20.958 -6.286 3.710 -0.775 0.294 N22 G1J 31 G1J N26 N3 N 0 1 Y N N -17.652 -22.684 -9.223 8.097 -0.992 -0.119 N26 G1J 32 G1J O05 O1 O 0 1 N N N -25.366 -15.478 -9.678 -4.282 -2.150 -0.566 O05 G1J 33 G1J O07 O2 O 0 1 N N N -25.851 -16.227 -7.612 -4.694 -0.406 0.743 O07 G1J 34 G1J O21 O3 O 0 1 N N N -19.736 -20.036 -5.087 2.097 -1.308 1.721 O21 G1J 35 G1J S11 S1 S 0 1 N N N -21.283 -17.339 -5.997 -0.147 0.093 0.701 S11 G1J 36 G1J H1 H1 H 0 1 N N N -21.513 -18.421 -3.863 1.668 0.500 -0.827 H1 G1J 37 G1J H2 H2 H 0 1 N N N -23.509 -18.311 -6.149 1.261 2.584 0.510 H2 G1J 38 G1J H3 H3 H 0 1 N N N -23.747 -17.929 -4.410 1.947 1.767 1.934 H3 G1J 39 G1J H4 H4 H 0 1 N N N -23.665 -20.703 -3.124 2.688 3.000 -1.476 H4 G1J 40 G1J H5 H5 H 0 1 N N N -25.339 -22.527 -3.087 4.957 3.592 -2.229 H5 G1J 41 G1J H6 H6 H 0 1 N N N -27.036 -22.739 -4.894 6.896 3.112 -0.790 H6 G1J 42 G1J H7 H7 H 0 1 N N N -26.993 -21.094 -6.749 6.567 2.038 1.402 H7 G1J 43 G1J H8 H8 H 0 1 N N N -25.347 -19.299 -6.775 4.298 1.451 2.157 H8 G1J 44 G1J H9 H9 H 0 1 N N N -20.774 -22.955 -6.293 4.117 -2.789 0.713 H9 G1J 45 G1J H10 H10 H 0 1 N N N -19.472 -21.768 -5.944 4.773 -1.625 1.890 H10 G1J 46 G1J H11 H11 H 0 1 N N N -17.728 -22.363 -7.178 6.824 -0.406 1.413 H11 G1J 47 G1J H12 H12 H 0 1 N N N -21.484 -22.342 -9.112 5.273 -3.205 -1.414 H12 G1J 48 G1J H13 H13 H 0 1 N N N -22.685 -19.055 -9.197 -3.075 3.116 -0.527 H13 G1J 49 G1J H14 H14 H 0 1 N N N -21.826 -18.802 -7.640 -3.184 2.000 -1.909 H14 G1J 50 G1J H15 H15 H 0 1 N N N -19.639 -17.653 -7.651 -4.869 3.254 1.103 H15 G1J 51 G1J H16 H16 H 0 1 N N N -17.507 -17.596 -8.782 -7.277 2.961 1.529 H16 G1J 52 G1J H17 H17 H 0 1 N N N -17.388 -18.242 -11.174 -8.609 1.472 0.090 H17 G1J 53 G1J H18 H18 H 0 1 N N N -19.429 -18.962 -12.359 -7.534 0.275 -1.773 H18 G1J 54 G1J H19 H19 H 0 1 N N N -27.944 -14.876 -8.842 -6.812 -1.825 -1.384 H19 G1J 55 G1J H20 H20 H 0 1 N N N -27.187 -13.514 -9.736 -7.578 -2.428 0.105 H20 G1J 56 G1J H21 H21 H 0 1 N N N -28.506 -14.466 -10.498 -6.571 -0.961 0.154 H21 G1J 57 G1J H22 H22 H 0 1 N N N -27.434 -17.283 -9.578 -6.179 -3.448 1.906 H22 G1J 58 G1J H23 H23 H 0 1 N N N -28.048 -16.869 -11.215 -4.415 -3.572 1.700 H23 G1J 59 G1J H24 H24 H 0 1 N N N -26.398 -17.552 -11.021 -5.172 -1.981 1.955 H24 G1J 60 G1J H25 H25 H 0 1 N N N -25.789 -13.911 -11.686 -5.749 -4.058 -1.741 H25 G1J 61 G1J H26 H26 H 0 1 N N N -25.434 -15.576 -12.259 -4.752 -4.785 -0.458 H26 G1J 62 G1J H27 H27 H 0 1 N N N -27.084 -14.892 -12.453 -6.516 -4.661 -0.252 H27 G1J 63 G1J H28 H28 H 0 1 N N N -22.365 -16.288 -9.022 -2.849 1.132 0.997 H28 G1J 64 G1J H29 H29 H 0 1 N N N -22.742 -15.577 -6.840 -0.825 1.274 -1.284 H29 G1J 65 G1J H30 H30 H 0 1 N N N -23.669 -17.053 -6.406 -0.849 2.329 0.149 H30 G1J 66 G1J H31 H31 H 0 1 N N N -17.876 -23.035 -11.285 9.248 -1.674 -1.708 H31 G1J 67 G1J H32 H32 H 0 1 N N N -20.368 -22.809 -11.246 7.462 -3.120 -2.591 H32 G1J 68 G1J H33 H33 H 0 1 N N N -21.576 -19.006 -11.197 -5.127 0.571 -2.202 H33 G1J 69 G1J H34 H34 H 0 1 N N N -24.417 -18.207 -9.165 -2.342 -0.677 -1.239 H34 G1J 70 G1J H35 H35 H 0 1 N N N -22.284 -20.967 -6.663 4.015 -0.210 -0.434 H35 G1J 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 G1J C04 C02 SING N N 1 G1J C35 C36 DOUB Y N 2 G1J C35 C34 SING Y N 3 G1J C36 C31 SING Y N 4 G1J C34 C33 DOUB Y N 5 G1J C03 C02 SING N N 6 G1J C02 C01 SING N N 7 G1J C02 O05 SING N N 8 G1J C27 C28 DOUB Y N 9 G1J C27 N26 SING Y N 10 G1J C28 C29 SING Y N 11 G1J O05 C06 SING N N 12 G1J C31 C32 DOUB Y N 13 G1J C31 C30 SING N N 14 G1J C33 C32 SING Y N 15 G1J N26 C25 DOUB Y N 16 G1J C29 C24 DOUB Y N 17 G1J N08 C06 SING N N 18 G1J N08 C09 SING N N 19 G1J C30 C09 SING N N 20 G1J C06 O07 DOUB N N 21 G1J C09 C10 SING N N 22 G1J C25 C24 SING Y N 23 G1J C24 C23 SING N N 24 G1J C10 S11 SING N N 25 G1J C23 N22 SING N N 26 G1J N22 C20 SING N N 27 G1J S11 C12 SING N N 28 G1J C19 C18 DOUB Y N 29 G1J C19 C14 SING Y N 30 G1J C18 C17 SING Y N 31 G1J C20 O21 DOUB N N 32 G1J C20 C12 SING N N 33 G1J C13 C14 SING N N 34 G1J C13 C12 SING N N 35 G1J C14 C15 DOUB Y N 36 G1J C17 C16 DOUB Y N 37 G1J C15 C16 SING Y N 38 G1J C12 H1 SING N N 39 G1J C13 H2 SING N N 40 G1J C13 H3 SING N N 41 G1J C15 H4 SING N N 42 G1J C16 H5 SING N N 43 G1J C17 H6 SING N N 44 G1J C18 H7 SING N N 45 G1J C19 H8 SING N N 46 G1J C23 H9 SING N N 47 G1J C23 H10 SING N N 48 G1J C25 H11 SING N N 49 G1J C29 H12 SING N N 50 G1J C30 H13 SING N N 51 G1J C30 H14 SING N N 52 G1J C32 H15 SING N N 53 G1J C33 H16 SING N N 54 G1J C34 H17 SING N N 55 G1J C35 H18 SING N N 56 G1J C01 H19 SING N N 57 G1J C01 H20 SING N N 58 G1J C01 H21 SING N N 59 G1J C03 H22 SING N N 60 G1J C03 H23 SING N N 61 G1J C03 H24 SING N N 62 G1J C04 H25 SING N N 63 G1J C04 H26 SING N N 64 G1J C04 H27 SING N N 65 G1J C09 H28 SING N N 66 G1J C10 H29 SING N N 67 G1J C10 H30 SING N N 68 G1J C27 H31 SING N N 69 G1J C28 H32 SING N N 70 G1J C36 H33 SING N N 71 G1J N08 H34 SING N N 72 G1J 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 G1J SMILES ACDLabs 12.01 "C(Cc1ccccc1)(C(=O)NCc2cnccc2)SCC(Cc3ccccc3)NC(=O)OC(C)(C)C" G1J 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" G1J InChIKey InChI 1.03 DPUYQVBTNSUNNA-FTJBHMTQSA-N G1J SMILES_CANONICAL CACTVS 3.385 "CC(C)(C)OC(=O)N[C@@H](CS[C@@H](Cc1ccccc1)C(=O)NCc2cccnc2)Cc3ccccc3" G1J SMILES CACTVS 3.385 "CC(C)(C)OC(=O)N[CH](CS[CH](Cc1ccccc1)C(=O)NCc2cccnc2)Cc3ccccc3" G1J SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)CS[C@@H](Cc2ccccc2)C(=O)NCc3cccnc3" G1J 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 G1J "SYSTEMATIC NAME" ACDLabs 12.01 "tert-butyl [(2R)-1-{[(2S)-1-oxo-3-phenyl-1-{[(pyridin-3-yl)methyl]amino}propan-2-yl]sulfanyl}-3-phenylpropan-2-yl]carbamate" G1J "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{tert}-butyl ~{N}-[(2~{R})-1-[(2~{S})-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 G1J "Create component" 2018-05-02 RCSB G1J "Initial release" 2019-04-03 RCSB ##