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-DIENAMIDE" 
_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                    2008-10-14 
_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        ? 
_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 4.412   -3.358 -1.168 O1   MYX 1  
MYX C1   C1   C 0 1 N N N 67.384 59.546 168.106 5.475   -3.475 -0.586 C1   MYX 2  
MYX N1   N1   N 0 1 N N N 67.202 60.586 167.294 6.239   -4.566 -0.791 N1   MYX 3  
MYX C2   C2   C 0 1 N N N 68.636 59.504 168.989 5.910   -2.462 0.306  C2   MYX 4  
MYX C3   C3   C 0 1 N N N 69.003 58.527 169.917 5.102   -1.427 0.593  C3   MYX 5  
MYX O2   O2   O 0 1 N N N 70.229 58.673 170.708 3.837   -1.410 0.128  O2   MYX 6  
MYX C4   C4   C 0 1 N N N 71.102 59.784 170.644 2.723   -1.549 1.048  C4   MYX 7  
MYX C5   C5   C 0 1 N N R 68.217 57.232 170.139 5.611   -0.285 1.435  C5   MYX 8  
MYX C6   C6   C 0 1 N N N 67.561 57.278 171.523 4.834   -0.237 2.752  C6   MYX 9  
MYX C7   C7   C 0 1 N N S 69.139 56.016 169.971 5.417   1.031  0.680  C7   MYX 10 
MYX O3   O3   O 0 1 N N N 68.633 54.786 170.518 6.083   0.959  -0.583 O3   MYX 11 
MYX C8   C8   C 0 1 N N N 69.630 53.965 171.145 7.438   1.354  -0.358 C8   MYX 12 
MYX C9   C9   C 0 1 N N N 69.678 55.874 168.554 3.946   1.271  0.458  C9   MYX 13 
MYX C10  C10  C 0 1 N N N 69.375 54.867 167.727 3.369   2.358  0.955  C10  MYX 14 
MYX C11  C11  C 0 1 Y N N 70.085 54.748 166.406 1.927   2.593  0.738  C11  MYX 15 
MYX C12  C12  C 0 1 Y N N 69.783 53.722 165.606 1.323   3.714  1.248  C12  MYX 16 
MYX N2   N2   N 0 1 Y N N 70.996 55.632 165.960 1.205   1.728  0.045  N2   MYX 17 
MYX C13  C13  C 0 1 Y N N 71.432 55.257 164.641 -0.089  1.918  -0.156 C13  MYX 18 
MYX C14  C14  C 0 1 Y N N 72.452 55.882 163.824 -1.054  1.075  -0.891 C14  MYX 19 
MYX C15  C15  C 0 1 Y N N 73.230 56.931 164.281 -0.663  -0.099 -1.483 C15  MYX 20 
MYX N3   N3   N 0 1 Y N N 72.801 55.409 162.564 -2.329  1.424  -0.994 N3   MYX 21 
MYX C16  C16  C 0 1 Y N N 73.860 56.209 162.011 -3.190  0.684  -1.648 C16  MYX 22 
MYX C17  C17  C 0 1 N N S 74.538 55.912 160.668 -4.661  0.924  -1.870 C17  MYX 23 
MYX C18  C18  C 0 1 N N N 73.700 54.998 159.800 -4.943  1.007  -3.372 C18  MYX 24 
MYX C19  C19  C 0 1 N N N 74.993 57.164 159.926 -5.451  -0.212 -1.273 C19  MYX 25 
MYX C20  C20  C 0 1 N N N 76.346 57.417 159.836 -6.339  0.028  -0.315 C20  MYX 26 
MYX C21  C21  C 0 1 N N N 76.830 58.675 159.112 -7.111  -1.081 0.268  C21  MYX 27 
MYX C22  C22  C 0 1 N N N 78.174 58.938 159.017 -7.999  -0.841 1.226  C22  MYX 28 
MYX C23  C23  C 0 1 N N N 78.651 60.193 158.304 -8.789  -1.977 1.823  C23  MYX 29 
MYX C24  C24  C 0 1 N N N 79.185 61.195 159.320 -8.508  -2.060 3.325  C24  MYX 30 
MYX C25  C25  C 0 1 N N N 79.711 59.880 157.248 -10.283 -1.734 1.597  C25  MYX 31 
MYX S1   S1   S 0 1 Y N N 70.641 53.834 164.157 -0.358  3.469  0.690  S1   MYX 32 
MYX S2   S2   S 0 1 Y N N 74.430 57.393 163.143 -2.212  -0.645 -2.187 S2   MYX 33 
MYX HN11 1HN1 H 0 0 N N N 66.368 60.613 166.706 7.086   -4.659 -0.327 HN11 MYX 34 
MYX HN12 2HN1 H 0 0 N N N 67.887 61.341 167.300 5.942   -5.259 -1.401 HN12 MYX 35 
MYX H2   H2   H 0 1 N N N 69.393 60.304 168.950 6.890   -2.523 0.756  H2   MYX 36 
MYX H41  1H4  H 0 1 N N N 72.034 59.895 171.245 2.649   -0.654 1.667  H41  MYX 37 
MYX H42  2H4  H 0 1 N N N 71.392 59.905 169.574 1.799   -1.677 0.484  H42  MYX 38 
MYX H43  3H4  H 0 1 N N N 70.483 60.691 170.836 2.884   -2.418 1.685  H43  MYX 39 
MYX H5   H5   H 0 1 N N N 67.410 57.133 169.375 6.671   -0.432 1.644  H5   MYX 40 
MYX H61  1H6  H 0 1 N N N 66.988 56.334 171.684 3.806   0.068  2.556  H61  MYX 41 
MYX H62  2H6  H 0 1 N N N 68.298 57.471 172.336 4.838   -1.225 3.213  H62  MYX 42 
MYX H63  3H6  H 0 1 N N N 66.930 58.186 171.664 5.303   0.480  3.425  H63  MYX 43 
MYX H7   H7   H 0 1 N N N 70.017 56.245 170.618 5.835   1.851  1.264  H7   MYX 44 
MYX H81  1H8  H 0 1 N N N 69.237 53.011 171.569 7.465   2.399  -0.048 H81  MYX 45 
MYX H82  2H8  H 0 1 N N N 70.468 53.761 170.438 7.873   0.732  0.424  H82  MYX 46 
MYX H83  3H8  H 0 1 N N N 70.176 54.543 171.926 8.009   1.233  -1.279 H83  MYX 47 
MYX H9   H9   H 0 1 N N N 70.369 56.584 168.069 3.361   0.559  -0.105 H9   MYX 48 
MYX H10  H10  H 0 1 N N N 68.596 54.184 168.106 3.954   3.070  1.518  H10  MYX 49 
MYX H12  H12  H 0 1 N N N 69.051 53.004 166.015 1.746   4.521  1.828  H12  MYX 50 
MYX H15  H15  H 0 1 N N N 72.964 57.300 165.285 0.312   -0.564 -1.516 H15  MYX 51 
MYX H17  H17  H 0 1 N N N 75.474 55.360 160.915 -4.953  1.859  -1.394 H17  MYX 52 
MYX H181 1H18 H 0 0 N N N 74.193 54.782 158.823 -6.007  1.180  -3.533 H181 MYX 53 
MYX H182 2H18 H 0 0 N N N 73.438 54.057 160.337 -4.371  1.829  -3.804 H182 MYX 54 
MYX H183 3H18 H 0 0 N N N 72.673 55.408 159.653 -4.651  0.071  -3.849 H183 MYX 55 
MYX H19  H19  H 0 1 N N N 74.329 57.902 159.444 -5.295  -1.222 -1.624 H19  MYX 56 
MYX H20  H20  H 0 1 N N N 76.997 56.664 160.311 -6.496  1.037  0.036  H20  MYX 57 
MYX H21  H21  H 0 1 N N N 76.179 59.427 158.636 -6.955  -2.091 -0.083 H21  MYX 58 
MYX H22  H22  H 0 1 N N N 78.831 58.186 159.485 -8.155  0.168  1.577  H22  MYX 59 
MYX H23  H23  H 0 1 N N N 77.778 60.638 157.772 -8.497  -2.913 1.346  H23  MYX 60 
MYX H241 1H24 H 0 0 N N N 79.534 62.115 158.797 -7.444  -2.233 3.486  H241 MYX 61 
MYX H242 2H24 H 0 0 N N N 78.437 61.423 160.115 -8.800  -1.125 3.801  H242 MYX 62 
MYX H243 3H24 H 0 0 N N N 79.979 60.753 159.966 -9.079  -2.882 3.756  H243 MYX 63 
MYX H251 1H25 H 0 0 N N N 80.060 60.800 156.725 -10.483 -1.675 0.527  H251 MYX 64 
MYX H252 2H25 H 0 0 N N N 80.565 59.313 157.686 -10.854 -2.555 2.029  H252 MYX 65 
MYX H253 3H25 H 0 0 N N N 79.347 59.115 156.522 -10.575 -0.798 2.074  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 N 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                1.02b InChI=1/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/f/h26H2 
MYX InChIKey         InChI                1.02b XKTFQMCPGMTBMD-NGDVEHSZDS                                                                                                                                                                             
MYX SMILES_CANONICAL CACTVS               3.341 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               3.341 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" 1.5.0 CC(C)\C=C\C=C\[C@H](C)c1nc(cs1)c2nc(cs2)\C=C\[C@@H]([C@@H](C)/C(=C\C(=O)N)/OC)OC                                                                                                                      
MYX SMILES           "OpenEye OEToolkits" 1.5.0 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 
# 
