data_MWY # _chem_comp.id MWY _chem_comp.name "(3aS,4R,5S,6R,8R,9R,9aR,10R)-6-ethyl-5-hydroxy-4,6,9,10-tetramethyl-1-oxodecahydro-3a,9-propanocyclopenta[8]annulen-8-yl [(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H38 N4 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-04-23 _chem_comp.pdbx_modified_date 2019-09-06 _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 478.648 _chem_comp.one_letter_code ? _chem_comp.three_letter_code MWY _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 6OOA _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 MWY C01 C1 C 0 1 N N N -23.302 -19.801 -5.251 -0.622 3.033 -0.738 C01 MWY 1 MWY C02 C2 C 0 1 N N N -21.971 -19.240 -5.768 0.663 2.822 0.066 C02 MWY 2 MWY C03 C3 C 0 1 N N R -21.992 -18.058 -6.750 1.765 2.314 -0.860 C03 MWY 3 MWY C04 C4 C 0 1 N N N -22.826 -18.440 -8.076 1.487 0.993 -1.407 C04 MWY 4 MWY C05 C5 C 0 1 N N R -22.377 -19.820 -8.693 0.950 0.000 -0.456 C05 MWY 5 MWY C06 C6 C 0 1 N N R -21.611 -19.603 -10.097 1.918 -1.166 -0.616 C06 MWY 6 MWY C07 C7 C 0 1 N N R -20.821 -20.881 -10.573 1.593 -2.303 0.356 C07 MWY 7 MWY C08 C8 C 0 1 N N N -19.348 -20.613 -10.838 1.827 -1.767 1.769 C08 MWY 8 MWY C09 C9 C 0 1 N N N -18.675 -20.077 -9.546 3.313 -1.418 1.857 C09 MWY 9 MWY C10 C10 C 0 1 N N S -19.312 -18.799 -8.991 3.749 -0.382 0.804 C10 MWY 10 MWY C11 C11 C 0 1 N N R -20.583 -18.389 -9.826 3.458 -0.829 -0.590 C11 MWY 11 MWY C12 C12 C 0 1 N N N -19.945 -17.622 -11.047 4.419 -1.996 -0.766 C12 MWY 12 MWY C14 C13 C 0 1 N N N -18.499 -17.283 -10.718 5.617 -1.728 0.103 C14 MWY 13 MWY C15 C14 C 0 1 N N N -18.371 -17.595 -9.193 5.308 -0.374 0.733 C15 MWY 14 MWY C16 C15 C 0 1 N N R -19.662 -18.948 -7.491 3.188 1.023 1.029 C16 MWY 15 MWY C17 C16 C 0 1 N N S -20.523 -17.713 -7.026 3.111 2.060 -0.094 C17 MWY 16 MWY C19 C17 C 0 1 N N N -18.454 -19.227 -6.631 4.023 1.667 2.147 C19 MWY 17 MWY C20 C18 C 0 1 N N N -20.796 -21.988 -9.611 0.179 -2.839 0.193 C20 MWY 18 MWY C21 C19 C 0 1 N N N -22.649 -19.227 -11.162 1.625 -1.777 -1.995 C21 MWY 19 MWY C23 C20 C 0 1 N N N -24.525 -21.211 -9.059 -1.404 -0.054 -0.024 C23 MWY 20 MWY C25 C21 C 0 1 N N N -25.409 -22.312 -8.523 -2.836 -0.287 -0.431 C25 MWY 21 MWY C27 C22 C 0 1 Y N N -28.222 -23.374 -8.641 -5.540 -0.127 0.273 C27 MWY 22 MWY C29 C23 C 0 1 Y N N -29.384 -25.058 -8.119 -7.701 -0.274 0.137 C29 MWY 23 MWY C33 C24 C 0 1 N N N -22.623 -16.834 -6.083 1.990 3.320 -2.003 C33 MWY 24 MWY N28 N1 N 0 1 Y N N -28.362 -24.684 -8.912 -6.698 0.085 0.910 N28 MWY 25 MWY N30 N2 N 0 1 Y N N -29.857 -24.023 -7.383 -7.188 -0.728 -1.026 N30 MWY 26 MWY N31 N3 N 0 1 Y N N -29.101 -22.933 -7.723 -5.793 -0.623 -0.914 N31 MWY 27 MWY N32 N4 N 0 1 N N N -29.906 -26.439 -8.078 -9.043 -0.199 0.460 N32 MWY 28 MWY O13 O1 O 0 1 N N N -20.462 -17.337 -12.098 4.265 -2.963 -1.472 O13 MWY 29 MWY O18 O2 O 0 1 N N N -19.985 -17.146 -5.825 3.528 3.315 0.456 O18 MWY 30 MWY O22 O3 O 0 1 N N N -23.283 -21.000 -8.409 -0.408 -0.354 -0.873 O22 MWY 31 MWY O24 O4 O 0 1 N N N -24.906 -20.563 -10.007 -1.152 0.404 1.065 O24 MWY 32 MWY S26 S1 S 0 1 N N N -26.968 -22.311 -9.479 -3.938 0.214 0.921 S26 MWY 33 MWY H1 H1 H 0 1 N N N -23.106 -20.637 -4.563 -1.438 3.283 -0.060 H1 MWY 34 MWY H2 H2 H 0 1 N N N -23.851 -19.010 -4.719 -0.476 3.847 -1.448 H2 MWY 35 MWY H3 H3 H 0 1 N N N -23.904 -20.158 -6.100 -0.866 2.119 -1.279 H3 MWY 36 MWY H4 H4 H 0 1 N N N -21.446 -20.066 -6.269 0.970 3.767 0.514 H4 MWY 37 MWY H5 H5 H 0 1 N N N -21.393 -18.918 -4.889 0.482 2.089 0.853 H5 MWY 38 MWY H6 H6 H 0 1 N N N -22.675 -17.651 -8.828 0.723 1.130 -2.197 H6 MWY 39 MWY H7 H7 H 0 1 N N N -23.893 -18.500 -7.817 2.372 0.638 -1.919 H7 MWY 40 MWY H8 H8 H 0 1 N N N -21.522 -20.057 -8.043 0.919 0.351 0.573 H8 MWY 41 MWY H9 H9 H 0 1 N N N -21.283 -21.229 -11.509 2.305 -3.125 0.173 H9 MWY 42 MWY H10 H10 H 0 1 N N N -18.856 -21.547 -11.147 1.220 -0.885 1.952 H10 MWY 43 MWY H11 H11 H 0 1 N N N -19.250 -19.865 -11.639 1.589 -2.540 2.502 H11 MWY 44 MWY H12 H12 H 0 1 N N N -18.739 -20.858 -8.774 3.521 -1.026 2.851 H12 MWY 45 MWY H13 H13 H 0 1 N N N -17.618 -19.867 -9.769 3.891 -2.330 1.715 H13 MWY 46 MWY H14 H14 H 0 1 N N N -21.130 -17.643 -9.231 3.712 -0.053 -1.305 H14 MWY 47 MWY H15 H15 H 0 1 N N N -17.809 -17.908 -11.304 5.720 -2.497 0.869 H15 MWY 48 MWY H16 H16 H 0 1 N N N -18.292 -16.221 -10.918 6.525 -1.673 -0.500 H16 MWY 49 MWY H17 H17 H 0 1 N N N -17.335 -17.857 -8.931 5.664 0.439 0.099 H17 MWY 50 MWY H18 H18 H 0 1 N N N -18.696 -16.736 -8.587 5.748 -0.313 1.729 H18 MWY 51 MWY H19 H19 H 0 1 N N N -20.320 -19.826 -7.411 2.194 0.909 1.456 H19 MWY 52 MWY H20 H20 H 0 1 N N N -20.493 -16.964 -7.831 3.864 1.794 -0.840 H20 MWY 53 MWY H21 H21 H 0 1 N N N -18.765 -19.322 -5.580 5.068 1.713 1.839 H21 MWY 54 MWY H22 H22 H 0 1 N N N -17.979 -20.163 -6.959 3.656 2.674 2.340 H22 MWY 55 MWY H23 H23 H 0 1 N N N -17.737 -18.399 -6.727 3.938 1.069 3.054 H23 MWY 56 MWY H24 H24 H 0 1 N N N -21.826 -22.267 -9.346 0.050 -3.223 -0.819 H24 MWY 57 MWY H25 H25 H 0 1 N N N -20.286 -22.853 -10.060 0.010 -3.642 0.910 H25 MWY 58 MWY H26 H26 H 0 1 N N N -20.257 -21.674 -8.705 -0.537 -2.037 0.371 H26 MWY 59 MWY H27 H27 H 0 1 N N N -23.204 -18.335 -10.835 2.222 -2.680 -2.127 H27 MWY 60 MWY H28 H28 H 0 1 N N N -22.138 -19.013 -12.112 0.567 -2.029 -2.063 H28 MWY 61 MWY H29 H29 H 0 1 N N N -23.349 -20.063 -11.303 1.878 -1.057 -2.773 H29 MWY 62 MWY H30 H30 H 0 1 N N N -25.624 -22.132 -7.459 -3.062 0.301 -1.320 H30 MWY 63 MWY H31 H31 H 0 1 N N N -24.904 -23.283 -8.635 -2.984 -1.345 -0.647 H31 MWY 64 MWY H32 H32 H 0 1 N N N -22.053 -16.574 -5.179 2.284 4.284 -1.587 H32 MWY 65 MWY H33 H33 H 0 1 N N N -22.606 -15.986 -6.783 2.778 2.952 -2.660 H33 MWY 66 MWY H34 H34 H 0 1 N N N -23.663 -17.062 -5.808 1.068 3.436 -2.572 H34 MWY 67 MWY H36 H36 H 0 1 N N N -29.387 -27.011 -8.714 -9.712 -0.490 -0.179 H36 MWY 68 MWY H37 H37 H 0 1 N N N -29.814 -26.803 -7.151 -9.315 0.144 1.325 H37 MWY 69 MWY H38 H38 H 0 1 N N N -20.515 -16.404 -5.559 4.429 3.310 0.806 H38 MWY 70 MWY H35 H35 H 0 1 N N N -30.608 -24.050 -6.723 -7.687 -1.062 -1.789 H35 MWY 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 MWY O13 C12 DOUB N N 1 MWY C21 C06 SING N N 2 MWY C12 C14 SING N N 3 MWY C12 C11 SING N N 4 MWY C08 C07 SING N N 5 MWY C08 C09 SING N N 6 MWY C14 C15 SING N N 7 MWY C07 C06 SING N N 8 MWY C07 C20 SING N N 9 MWY C06 C11 SING N N 10 MWY C06 C05 SING N N 11 MWY O24 C23 DOUB N N 12 MWY C11 C10 SING N N 13 MWY C09 C10 SING N N 14 MWY S26 C27 SING N N 15 MWY S26 C25 SING N N 16 MWY C15 C10 SING N N 17 MWY C23 C25 SING N N 18 MWY C23 O22 SING N N 19 MWY C10 C16 SING N N 20 MWY N28 C27 SING Y N 21 MWY N28 C29 DOUB Y N 22 MWY C05 O22 SING N N 23 MWY C05 C04 SING N N 24 MWY C27 N31 DOUB Y N 25 MWY C29 N32 SING N N 26 MWY C29 N30 SING Y N 27 MWY C04 C03 SING N N 28 MWY N31 N30 SING Y N 29 MWY C16 C17 SING N N 30 MWY C16 C19 SING N N 31 MWY C17 C03 SING N N 32 MWY C17 O18 SING N N 33 MWY C03 C33 SING N N 34 MWY C03 C02 SING N N 35 MWY C02 C01 SING N N 36 MWY C01 H1 SING N N 37 MWY C01 H2 SING N N 38 MWY C01 H3 SING N N 39 MWY C02 H4 SING N N 40 MWY C02 H5 SING N N 41 MWY C04 H6 SING N N 42 MWY C04 H7 SING N N 43 MWY C05 H8 SING N N 44 MWY C07 H9 SING N N 45 MWY C08 H10 SING N N 46 MWY C08 H11 SING N N 47 MWY C09 H12 SING N N 48 MWY C09 H13 SING N N 49 MWY C11 H14 SING N N 50 MWY C14 H15 SING N N 51 MWY C14 H16 SING N N 52 MWY C15 H17 SING N N 53 MWY C15 H18 SING N N 54 MWY C16 H19 SING N N 55 MWY C17 H20 SING N N 56 MWY C19 H21 SING N N 57 MWY C19 H22 SING N N 58 MWY C19 H23 SING N N 59 MWY C20 H24 SING N N 60 MWY C20 H25 SING N N 61 MWY C20 H26 SING N N 62 MWY C21 H27 SING N N 63 MWY C21 H28 SING N N 64 MWY C21 H29 SING N N 65 MWY C25 H30 SING N N 66 MWY C25 H31 SING N N 67 MWY C33 H32 SING N N 68 MWY C33 H33 SING N N 69 MWY C33 H34 SING N N 70 MWY N32 H36 SING N N 71 MWY N32 H37 SING N N 72 MWY O18 H38 SING N N 73 MWY N30 H35 SING N N 74 # # 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 MWY SMILES ACDLabs 12.01 "CCC3(C)CC(OC(CSc1nnc(N)n1)=O)C2(C4C(CCC2C)(C(C3O)C)CCC4=O)C" MWY InChI InChI 1.03 "InChI=1S/C24H38N4O4S/c1-6-22(4)11-16(32-17(30)12-33-21-26-20(25)27-28-21)23(5)13(2)7-9-24(14(3)19(22)31)10-8-15(29)18(23)24/h13-14,16,18-19,31H,6-12H2,1-5H3,(H3,25,26,27,28)/t13-,14+,16-,18+,19+,22-,23+,24+/m1/s1" MWY InChIKey InChI 1.03 FMHQJXGMLMSMLC-WBUYAQKGSA-N MWY SMILES_CANONICAL CACTVS 3.385 "CC[C@]1(C)C[C@@H](OC(=O)CSc2n[nH]c(N)n2)[C@]3(C)[C@H](C)CC[C@]4(CCC(=O)[C@@H]34)[C@@H](C)[C@@H]1O" MWY SMILES CACTVS 3.385 "CC[C]1(C)C[CH](OC(=O)CSc2n[nH]c(N)n2)[C]3(C)[CH](C)CC[C]4(CCC(=O)[CH]34)[CH](C)[CH]1O" MWY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC[C@@]1(C[C@H]([C@@]2([C@@H](CC[C@@]3([C@H]2C(=O)CC3)[C@H]([C@@H]1O)C)C)C)OC(=O)CSc4nc([nH]n4)N)C" MWY SMILES "OpenEye OEToolkits" 2.0.7 "CCC1(CC(C2(C(CCC3(C2C(=O)CC3)C(C1O)C)C)C)OC(=O)CSc4nc([nH]n4)N)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 MWY "SYSTEMATIC NAME" ACDLabs 12.01 "(3aS,4R,5S,6R,8R,9R,9aR,10R)-6-ethyl-5-hydroxy-4,6,9,10-tetramethyl-1-oxodecahydro-3a,9-propanocyclopenta[8]annulen-8-yl [(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetate" MWY "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "[(1~{S},2~{R},3~{S},4~{R},6~{R},7~{R},8~{R},14~{R})-4-ethyl-2,4,7,14-tetramethyl-3-oxidanyl-9-oxidanylidene-6-tricyclo[5.4.3.0^{1,8}]tetradecanyl] 2-[(5-azanyl-1~{H}-1,2,4-triazol-3-yl)sulfanyl]ethanoate" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site MWY "Create component" 2019-04-23 RCSB MWY "Initial release" 2019-09-11 RCSB ##