data_1YG # _chem_comp.id 1YG _chem_comp.name "(2S)-N-(5-{[(5-tert-butyl-1,3-oxazol-2-yl)methyl]sulfanyl}-1,3-thiazol-2-yl)-2-phenylpropanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H23 N3 O2 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-08-02 _chem_comp.pdbx_modified_date 2013-09-27 _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 401.546 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1YG _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 4LYN _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 1YG C5 C5 C 0 1 Y N N 28.582 28.022 24.857 -6.608 0.078 0.012 C5 1YG 1 1YG C7 C7 C 0 1 Y N N 29.939 28.279 24.992 -6.488 0.338 1.325 C7 1YG 2 1YG C8 C8 C 0 1 N N N 27.811 26.730 24.587 -7.885 -0.227 -0.728 C8 1YG 3 1YG C9 C9 C 0 1 Y N N 27.200 31.394 28.137 -0.500 -0.578 0.358 C9 1YG 4 1YG C10 C10 C 0 1 N N N 28.720 25.515 24.764 -8.848 0.954 -0.590 C10 1YG 5 1YG C11 C11 C 0 1 N N N 27.276 26.738 23.156 -7.573 -0.461 -2.207 C11 1YG 6 1YG C12 C12 C 0 1 N N N 26.641 26.606 25.563 -8.529 -1.482 -0.137 C12 1YG 7 1YG C14 C14 C 0 1 Y N N 26.315 32.263 28.688 0.524 -1.437 0.452 C14 1YG 8 1YG C15 C15 C 0 1 Y N N 25.114 30.455 28.944 1.783 0.353 0.008 C15 1YG 9 1YG N4 N4 N 0 1 Y N N 30.129 29.596 25.308 -5.187 0.562 1.580 N4 1YG 10 1YG C1 C1 C 0 1 Y N N 28.907 30.119 25.354 -4.518 0.447 0.469 C1 1YG 11 1YG O2 O2 O 0 1 Y N N 27.922 29.214 25.074 -5.371 0.148 -0.519 O2 1YG 12 1YG C3 C3 C 0 1 N N N 28.542 31.489 25.762 -3.029 0.622 0.319 C3 1YG 13 1YG S6 S6 S 0 1 N N N 28.838 31.581 27.534 -2.204 -0.975 0.568 S6 1YG 14 1YG N16 N16 N 0 1 Y N N 25.146 31.738 29.171 1.724 -0.917 0.262 N16 1YG 15 1YG N17 N17 N 0 1 N N N 23.948 29.752 29.183 2.950 1.076 -0.220 N17 1YG 16 1YG C18 C18 C 0 1 N N N 23.678 28.477 28.765 4.146 0.454 -0.185 C18 1YG 17 1YG O20 O20 O 0 1 N N N 24.464 27.799 28.109 4.204 -0.735 0.045 O20 1YG 18 1YG C19 C19 C 0 1 N N S 22.283 27.969 29.123 5.410 1.237 -0.432 C19 1YG 19 1YG C22 C22 C 0 1 N N N 21.590 27.437 27.868 5.537 2.344 0.617 C22 1YG 20 1YG C21 C21 C 0 1 Y N N 22.416 26.939 30.238 6.598 0.315 -0.336 C21 1YG 21 1YG C24 C24 C 0 1 Y N N 22.729 25.609 29.975 6.848 -0.371 0.837 C24 1YG 22 1YG C26 C26 C 0 1 Y N N 22.757 24.672 30.997 7.938 -1.217 0.924 C26 1YG 23 1YG C27 C27 C 0 1 Y N N 22.490 25.056 32.297 8.778 -1.376 -0.162 C27 1YG 24 1YG C25 C25 C 0 1 Y N N 22.216 26.380 32.576 8.527 -0.691 -1.336 C25 1YG 25 1YG C23 C23 C 0 1 Y N N 22.178 27.316 31.553 7.435 0.152 -1.425 C23 1YG 26 1YG S13 S13 S 0 1 Y N N 26.523 29.784 28.175 0.152 1.019 -0.004 S13 1YG 27 1YG H1 H1 H 0 1 N N N 30.726 27.550 24.867 -7.293 0.362 2.046 H1 1YG 28 1YG H2 H2 H 0 1 N N N 29.113 25.497 25.791 -8.389 1.849 -1.010 H2 1YG 29 1YG H3 H3 H 0 1 N N N 28.145 24.596 24.575 -9.772 0.733 -1.125 H3 1YG 30 1YG H4 H4 H 0 1 N N N 29.557 25.577 24.053 -9.070 1.121 0.465 H4 1YG 31 1YG H5 H5 H 0 1 N N N 26.619 27.609 23.014 -7.114 0.434 -2.628 H5 1YG 32 1YG H6 H6 H 0 1 N N N 28.118 26.795 22.450 -6.887 -1.301 -2.305 H6 1YG 33 1YG H7 H7 H 0 1 N N N 26.706 25.815 22.973 -8.497 -0.681 -2.742 H7 1YG 34 1YG H8 H8 H 0 1 N N N 27.023 26.600 26.595 -9.452 -1.703 -0.672 H8 1YG 35 1YG H9 H9 H 0 1 N N N 25.960 27.459 25.429 -7.842 -2.323 -0.235 H9 1YG 36 1YG H10 H10 H 0 1 N N N 26.098 25.669 25.367 -8.750 -1.316 0.917 H10 1YG 37 1YG H11 H11 H 0 1 N N N 26.523 33.321 28.743 0.379 -2.485 0.670 H11 1YG 38 1YG H12 H12 H 0 1 N N N 29.166 32.224 25.232 -2.805 0.995 -0.680 H12 1YG 39 1YG H13 H13 H 0 1 N N N 27.482 31.683 25.542 -2.670 1.335 1.061 H13 1YG 40 1YG H14 H14 H 0 1 N N N 23.237 30.218 29.709 2.904 2.027 -0.405 H14 1YG 41 1YG H15 H15 H 0 1 N N N 21.696 28.817 29.506 5.373 1.682 -1.426 H15 1YG 42 1YG H16 H16 H 0 1 N N N 20.586 27.072 28.130 6.451 2.910 0.439 H16 1YG 43 1YG H17 H17 H 0 1 N N N 21.505 28.245 27.126 4.678 3.010 0.549 H17 1YG 44 1YG H18 H18 H 0 1 N N N 22.181 26.611 27.445 5.573 1.899 1.612 H18 1YG 45 1YG H19 H19 H 0 1 N N N 22.953 25.303 28.964 6.192 -0.246 1.686 H19 1YG 46 1YG H20 H20 H 0 1 N N N 22.988 23.640 30.776 8.134 -1.752 1.842 H20 1YG 47 1YG H21 H21 H 0 1 N N N 22.496 24.324 33.091 9.630 -2.036 -0.094 H21 1YG 48 1YG H22 H22 H 0 1 N N N 22.031 26.688 33.594 9.183 -0.815 -2.185 H22 1YG 49 1YG H23 H23 H 0 1 N N N 21.961 28.349 31.782 7.236 0.684 -2.343 H23 1YG 50 # 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 1YG C11 C8 SING N N 1 1YG C8 C10 SING N N 2 1YG C8 C5 SING N N 3 1YG C8 C12 SING N N 4 1YG C5 C7 DOUB Y N 5 1YG C5 O2 SING Y N 6 1YG C7 N4 SING Y N 7 1YG O2 C1 SING Y N 8 1YG N4 C1 DOUB Y N 9 1YG C1 C3 SING N N 10 1YG C3 S6 SING N N 11 1YG S6 C9 SING N N 12 1YG C22 C19 SING N N 13 1YG O20 C18 DOUB N N 14 1YG C9 S13 SING Y N 15 1YG C9 C14 DOUB Y N 16 1YG S13 C15 SING Y N 17 1YG C14 N16 SING Y N 18 1YG C18 C19 SING N N 19 1YG C18 N17 SING N N 20 1YG C15 N16 DOUB Y N 21 1YG C15 N17 SING N N 22 1YG C19 C21 SING N N 23 1YG C24 C21 DOUB Y N 24 1YG C24 C26 SING Y N 25 1YG C21 C23 SING Y N 26 1YG C26 C27 DOUB Y N 27 1YG C23 C25 DOUB Y N 28 1YG C27 C25 SING Y N 29 1YG C7 H1 SING N N 30 1YG C10 H2 SING N N 31 1YG C10 H3 SING N N 32 1YG C10 H4 SING N N 33 1YG C11 H5 SING N N 34 1YG C11 H6 SING N N 35 1YG C11 H7 SING N N 36 1YG C12 H8 SING N N 37 1YG C12 H9 SING N N 38 1YG C12 H10 SING N N 39 1YG C14 H11 SING N N 40 1YG C3 H12 SING N N 41 1YG C3 H13 SING N N 42 1YG N17 H14 SING N N 43 1YG C19 H15 SING N N 44 1YG C22 H16 SING N N 45 1YG C22 H17 SING N N 46 1YG C22 H18 SING N N 47 1YG C24 H19 SING N N 48 1YG C26 H20 SING N N 49 1YG C27 H21 SING N N 50 1YG C25 H22 SING N N 51 1YG C23 H23 SING N N 52 # 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 1YG SMILES ACDLabs 12.01 "O=C(Nc2ncc(SCc1ncc(o1)C(C)(C)C)s2)C(c3ccccc3)C" 1YG InChI InChI 1.03 "InChI=1S/C20H23N3O2S2/c1-13(14-8-6-5-7-9-14)18(24)23-19-22-11-17(27-19)26-12-16-21-10-15(25-16)20(2,3)4/h5-11,13H,12H2,1-4H3,(H,22,23,24)/t13-/m0/s1" 1YG InChIKey InChI 1.03 FIZSPBCJAWUURL-ZDUSSCGKSA-N 1YG SMILES_CANONICAL CACTVS 3.385 "C[C@H](C(=O)Nc1sc(SCc2oc(cn2)C(C)(C)C)cn1)c3ccccc3" 1YG SMILES CACTVS 3.385 "C[CH](C(=O)Nc1sc(SCc2oc(cn2)C(C)(C)C)cn1)c3ccccc3" 1YG SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C[C@@H](c1ccccc1)C(=O)Nc2ncc(s2)SCc3ncc(o3)C(C)(C)C" 1YG SMILES "OpenEye OEToolkits" 1.7.6 "CC(c1ccccc1)C(=O)Nc2ncc(s2)SCc3ncc(o3)C(C)(C)C" # 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 1YG "SYSTEMATIC NAME" ACDLabs 12.01 "(2S)-N-(5-{[(5-tert-butyl-1,3-oxazol-2-yl)methyl]sulfanyl}-1,3-thiazol-2-yl)-2-phenylpropanamide" 1YG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2S)-N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-2-phenyl-propanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 1YG "Create component" 2013-08-02 RCSB 1YG "Initial release" 2013-10-02 RCSB #