data_MYX # _chem_comp.id MYX _chem_comp.name ;(2Z,6E)-7-{2'-[(2E,4E)-1,6-DIMETHYLHEPTA-2,4-DIENYL]-2,4'-BI-1,3-THIAZOL-4-YL}-3,5-DIMETHOXY-4-METHYLHEPTA-2,6-DIENAMID E ; _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C25 H33 N3 O3 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ;7-[2'-(1,6-DIMETHYL-HEPTA-2,4-DIENYL)-[2,4']BITHIAZOLYL-4-YL]-3,5-DIMETHOXY-4-METHYL-HEPTA-2,6-DIENOIC ACID AMIDE; MYXOTHIAZOL ; _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2004-03-29 _chem_comp.pdbx_modified_date 2020-06-17 _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 487.678 _chem_comp.one_letter_code ? _chem_comp.three_letter_code MYX _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 ? _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 MYX O1 O1 O 0 1 N N N 66.554 58.632 168.098 -5.391 2.096 1.136 O1 MYX 1 MYX C1 C1 C 0 1 N N N 67.384 59.546 168.106 -6.487 2.534 0.841 C1 MYX 2 MYX N1 N1 N 0 1 N N N 67.202 60.586 167.294 -7.042 3.516 1.579 N1 MYX 3 MYX C2 C2 C 0 1 N N N 68.636 59.504 168.989 -7.178 2.016 -0.284 C2 MYX 4 MYX C3 C3 C 0 1 N N N 69.003 58.527 169.917 -6.583 1.111 -1.080 C3 MYX 5 MYX O2 O2 O 0 1 N N N 70.229 58.673 170.708 -7.304 0.456 -2.012 O2 MYX 6 MYX C4 C4 C 0 1 N N N 71.102 59.784 170.644 -8.717 0.778 -2.099 C4 MYX 7 MYX C5 C5 C 0 1 N N R 68.217 57.232 170.139 -5.110 0.829 -0.931 C5 MYX 8 MYX C6 C6 C 0 1 N N N 67.561 57.278 171.523 -4.489 0.620 -2.313 C6 MYX 9 MYX C7 C7 C 0 1 N N S 69.139 56.016 169.971 -4.916 -0.432 -0.087 C7 MYX 10 MYX O3 O3 O 0 1 N N N 68.633 54.786 170.518 -5.428 -1.563 -0.796 O3 MYX 11 MYX C8 C8 C 0 1 N N N 69.630 53.965 171.145 -5.930 -2.600 0.049 C8 MYX 12 MYX C9 C9 C 0 1 N N N 69.678 55.874 168.554 -3.447 -0.633 0.185 C9 MYX 13 MYX C10 C10 C 0 1 N N N 69.375 54.867 167.727 -3.001 -0.654 1.433 C10 MYX 14 MYX C11 C11 C 0 1 Y N N 70.085 54.748 166.406 -1.561 -0.851 1.700 C11 MYX 15 MYX C12 C12 C 0 1 Y N N 69.783 53.722 165.606 -1.056 -0.880 2.951 C12 MYX 16 MYX N2 N2 N 0 1 Y N N 70.996 55.632 165.960 -0.677 -1.016 0.729 N2 MYX 17 MYX C13 C13 C 0 1 Y N N 71.432 55.257 164.641 0.563 -1.181 1.081 C13 MYX 18 MYX C14 C14 C 0 1 Y N N 72.452 55.882 163.824 1.696 -1.379 0.153 C14 MYX 19 MYX C15 C15 C 0 1 Y N N 73.230 56.931 164.281 1.550 -1.409 -1.190 C15 MYX 20 MYX N3 N3 N 0 1 Y N N 72.801 55.409 162.564 2.947 -1.538 0.562 N3 MYX 21 MYX C16 C16 C 0 1 Y N N 73.860 56.209 162.011 3.846 -1.702 -0.345 C16 MYX 22 MYX C17 C17 C 0 1 N N S 74.538 55.912 160.668 5.315 -1.896 -0.072 C17 MYX 23 MYX C18 C18 C 0 1 N N N 73.700 54.998 159.800 5.764 -3.246 -0.637 C18 MYX 24 MYX C19 C19 C 0 1 N N N 74.993 57.164 159.926 6.099 -0.790 -0.730 C19 MYX 25 MYX C20 C20 C 0 1 N N N 76.346 57.417 159.836 6.853 0.018 0.006 C20 MYX 26 MYX C21 C21 C 0 1 N N N 76.830 58.675 159.112 7.619 1.098 -0.636 C21 MYX 27 MYX C22 C22 C 0 1 N N N 78.174 58.938 159.017 8.373 1.907 0.101 C22 MYX 28 MYX C23 C23 C 0 1 N N N 78.651 60.193 158.304 9.157 3.013 -0.557 C23 MYX 29 MYX C24 C24 C 0 1 N N N 79.185 61.195 159.320 8.708 4.362 0.007 C24 MYX 30 MYX C25 C25 C 0 1 N N N 79.711 59.880 157.248 10.649 2.815 -0.281 C25 MYX 31 MYX S1 S1 S 0 1 Y N N 70.641 53.834 164.157 0.684 -1.133 2.837 S1 MYX 32 MYX S2 S2 S 0 1 Y N N 74.430 57.393 163.143 3.141 -1.665 -1.901 S2 MYX 33 MYX HN11 1HN1 H 0 0 N N N 66.368 60.613 166.706 -6.568 3.873 2.346 HN11 MYX 34 MYX HN12 2HN1 H 0 0 N N N 67.887 61.341 167.300 -7.916 3.865 1.344 HN12 MYX 35 MYX H2 H2 H 0 1 N N N 69.393 60.304 168.950 -8.183 2.349 -0.501 H2 MYX 36 MYX H41 1H4 H 0 1 N N N 72.034 59.895 171.245 -9.200 0.557 -1.146 H41 MYX 37 MYX H42 2H4 H 0 1 N N N 71.392 59.905 169.574 -8.835 1.837 -2.329 H42 MYX 38 MYX H43 3H4 H 0 1 N N N 70.483 60.691 170.836 -9.178 0.182 -2.886 H43 MYX 39 MYX H5 H5 H 0 1 N N N 67.410 57.133 169.375 -4.627 1.673 -0.439 H5 MYX 40 MYX H61 1H6 H 0 1 N N N 66.988 56.334 171.684 -4.628 1.518 -2.914 H61 MYX 41 MYX H62 2H6 H 0 1 N N N 68.298 57.471 172.336 -3.424 0.416 -2.205 H62 MYX 42 MYX H63 3H6 H 0 1 N N N 66.930 58.186 171.664 -4.973 -0.225 -2.805 H63 MYX 43 MYX H7 H7 H 0 1 N N N 70.017 56.245 170.618 -5.449 -0.324 0.857 H7 MYX 44 MYX H81 1H8 H 0 1 N N N 69.237 53.011 171.569 -5.133 -2.955 0.702 H81 MYX 45 MYX H82 2H8 H 0 1 N N N 70.468 53.761 170.438 -6.749 -2.210 0.654 H82 MYX 46 MYX H83 3H8 H 0 1 N N N 70.176 54.543 171.926 -6.292 -3.425 -0.564 H83 MYX 47 MYX H9 H9 H 0 1 N N N 70.369 56.584 168.069 -2.758 -0.760 -0.637 H9 MYX 48 MYX H10 H10 H 0 1 N N N 68.596 54.184 168.106 -3.690 -0.527 2.255 H10 MYX 49 MYX H12 H12 H 0 1 N N N 69.051 53.004 166.015 -1.621 -0.768 3.865 H12 MYX 50 MYX H15 H15 H 0 1 N N N 72.964 57.300 165.285 0.622 -1.297 -1.732 H15 MYX 51 MYX H17 H17 H 0 1 N N N 75.474 55.360 160.915 5.491 -1.876 1.003 H17 MYX 52 MYX H181 1H18 H 0 0 N N N 74.193 54.782 158.823 5.588 -3.266 -1.712 H181 MYX 53 MYX H182 2H18 H 0 0 N N N 73.438 54.057 160.337 6.827 -3.387 -0.440 H182 MYX 54 MYX H183 3H18 H 0 0 N N N 72.673 55.408 159.653 5.197 -4.046 -0.161 H183 MYX 55 MYX H19 H19 H 0 1 N N N 74.329 57.902 159.444 6.048 -0.655 -1.800 H19 MYX 56 MYX H20 H20 H 0 1 N N N 76.997 56.664 160.311 6.904 -0.117 1.077 H20 MYX 57 MYX H21 H21 H 0 1 N N N 76.179 59.427 158.636 7.568 1.233 -1.706 H21 MYX 58 MYX H22 H22 H 0 1 N N N 78.831 58.186 159.485 8.424 1.772 1.171 H22 MYX 59 MYX H23 H23 H 0 1 N N N 77.778 60.638 157.772 8.981 2.993 -1.633 H23 MYX 60 MYX H241 1H24 H 0 0 N N N 79.534 62.115 158.797 8.884 4.382 1.083 H241 MYX 61 MYX H242 2H24 H 0 0 N N N 78.437 61.423 160.115 9.275 5.162 -0.468 H242 MYX 62 MYX H243 3H24 H 0 0 N N N 79.979 60.753 159.966 7.645 4.503 -0.190 H243 MYX 63 MYX H251 1H25 H 0 0 N N N 80.060 60.800 156.725 10.968 1.854 -0.683 H251 MYX 64 MYX H252 2H25 H 0 0 N N N 80.565 59.313 157.686 11.216 3.615 -0.757 H252 MYX 65 MYX H253 3H25 H 0 0 N N N 79.347 59.115 156.522 10.824 2.835 0.795 H253 MYX 66 # # 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 MYX O1 C1 DOUB N N 1 MYX C1 N1 SING N N 2 MYX C1 C2 SING N N 3 MYX N1 HN11 SING N N 4 MYX N1 HN12 SING N N 5 MYX C2 C3 DOUB N E 6 MYX C2 H2 SING N N 7 MYX C3 O2 SING N N 8 MYX C3 C5 SING N N 9 MYX O2 C4 SING N N 10 MYX C4 H41 SING N N 11 MYX C4 H42 SING N N 12 MYX C4 H43 SING N N 13 MYX C5 C6 SING N N 14 MYX C5 C7 SING N N 15 MYX C5 H5 SING N N 16 MYX C6 H61 SING N N 17 MYX C6 H62 SING N N 18 MYX C6 H63 SING N N 19 MYX C7 O3 SING N N 20 MYX C7 C9 SING N N 21 MYX C7 H7 SING N N 22 MYX O3 C8 SING N N 23 MYX C8 H81 SING N N 24 MYX C8 H82 SING N N 25 MYX C8 H83 SING N N 26 MYX C9 C10 DOUB N E 27 MYX C9 H9 SING N N 28 MYX C10 C11 SING N N 29 MYX C10 H10 SING N N 30 MYX C11 C12 DOUB Y N 31 MYX C11 N2 SING Y N 32 MYX C12 S1 SING Y N 33 MYX C12 H12 SING N N 34 MYX N2 C13 DOUB Y N 35 MYX C13 C14 SING Y N 36 MYX C13 S1 SING Y N 37 MYX C14 C15 DOUB Y N 38 MYX C14 N3 SING Y N 39 MYX C15 S2 SING Y N 40 MYX C15 H15 SING N N 41 MYX N3 C16 DOUB Y N 42 MYX C16 C17 SING N N 43 MYX C16 S2 SING Y N 44 MYX C17 C18 SING N N 45 MYX C17 C19 SING N N 46 MYX C17 H17 SING N N 47 MYX C18 H181 SING N N 48 MYX C18 H182 SING N N 49 MYX C18 H183 SING N N 50 MYX C19 C20 DOUB N E 51 MYX C19 H19 SING N N 52 MYX C20 C21 SING N N 53 MYX C20 H20 SING N N 54 MYX C21 C22 DOUB N E 55 MYX C21 H21 SING N N 56 MYX C22 C23 SING N N 57 MYX C22 H22 SING N N 58 MYX C23 C24 SING N N 59 MYX C23 C25 SING N N 60 MYX C23 H23 SING N N 61 MYX C24 H241 SING N N 62 MYX C24 H242 SING N N 63 MYX C24 H243 SING N N 64 MYX C25 H251 SING N N 65 MYX C25 H252 SING N N 66 MYX C25 H253 SING N N 67 # # 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 MYX SMILES ACDLabs 10.04 "O=C(N)\C=C(\OC)C(C)C(OC)/C=C/c1nc(sc1)c2nc(sc2)C(\C=C\C=C\C(C)C)C" MYX InChI InChI 1.03 "InChI=1S/C25H33N3O3S2/c1-16(2)9-7-8-10-17(3)24-28-20(15-33-24)25-27-19(14-32-25)11-12-21(30-5)18(4)22(31-6)13-23(26)29/h7-18,21H,1-6H3,(H2,26,29)/b9-7+,10-8+,12-11+,22-13+/t17-,18+,21-/m0/s1" MYX InChIKey InChI 1.03 XKTFQMCPGMTBMD-FYHMSGCOSA-N MYX SMILES_CANONICAL CACTVS 3.385 "CO[C@@H](\C=C\c1csc(n1)c2csc(n2)[C@@H](C)\C=C\C=C\C(C)C)[C@@H](C)C(\OC)=C/C(N)=O" MYX SMILES CACTVS 3.385 "CO[CH](C=Cc1csc(n1)c2csc(n2)[CH](C)C=CC=CC(C)C)[CH](C)C(OC)=CC(N)=O" MYX SMILES_CANONICAL "OpenEye OEToolkits" 1.7.5 "C[C@@H](/C=C/C=C/C(C)C)c1nc(cs1)c2nc(cs2)/C=C/[C@@H]([C@@H](C)/C(=C\C(=O)N)/OC)OC" MYX SMILES "OpenEye OEToolkits" 1.7.5 "CC(C)C=CC=CC(C)c1nc(cs1)c2nc(cs2)C=CC(C(C)C(=CC(=O)N)OC)OC" # # 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 MYX "SYSTEMATIC NAME" ACDLabs 10.04 "(2E,4R,5S,6E)-7-{2'-[(1S,2E,4E)-1,6-dimethylhepta-2,4-dien-1-yl]-2,4'-bi-1,3-thiazol-4-yl}-3,5-dimethoxy-4-methylhepta-2,6-dienamide" MYX "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2E,4R,5S,6E)-3,5-dimethoxy-4-methyl-7-[2-[2-[(2S,3E,5E)-7-methylocta-3,5-dien-2-yl]-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]hepta-2,6-dienamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site MYX "Create component" 2004-03-29 RCSB MYX "Modify aromatic_flag" 2011-06-04 RCSB MYX "Modify descriptor" 2011-06-04 RCSB MYX "Modify descriptor" 2012-01-05 RCSB MYX "Modify coordinates" 2012-01-05 RCSB MYX "Modify synonyms" 2020-06-05 PDBE # # loop_ _pdbx_chem_comp_synonyms.ordinal _pdbx_chem_comp_synonyms.comp_id _pdbx_chem_comp_synonyms.name _pdbx_chem_comp_synonyms.provenance _pdbx_chem_comp_synonyms.type 1 MYX "7-[2'-(1,6-DIMETHYL-HEPTA-2,4-DIENYL)-[2,4']BITHIAZOLYL-4-YL]-3,5-DIMETHOXY-4-METHYL-HEPTA-2,6-DIENOIC ACID AMIDE" ? ? 2 MYX MYXOTHIAZOL ? ? ##