data_CRT
# 
_chem_comp.id                                    CRT 
_chem_comp.name                                  SPIRILLOXANTHIN 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C42 H60 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         RHODOVIOLASCIN 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_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                        596.925 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     CRT 
_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        1EYS 
_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 
CRT C1M  C1M  C 0 1 N N N -0.813  -2.328 48.165 -2.369 -0.870 16.746  C1M  CRT 1   
CRT O1   O1   O 0 1 N N N -0.045  -1.378 48.881 -2.534 0.086  15.697  O1   CRT 2   
CRT C1   C1   C 0 1 N N N 1.100   -1.874 49.616 -3.539 -0.429 14.822  C1   CRT 3   
CRT C2   C2   C 0 1 N N N 2.146   -2.531 48.704 -3.077 -1.770 14.249  C2   CRT 4   
CRT C3   C3   C 0 1 N N N 0.687   -2.883 50.692 -4.840 -0.629 15.602  C3   CRT 5   
CRT C4   C4   C 0 1 N N N 1.699   -0.600 50.309 -3.776 0.559  13.679  C4   CRT 6   
CRT C5   C5   C 0 1 N N N 2.257   0.479  49.371 -2.495 0.755  12.911  C5   CRT 7   
CRT C6   C6   C 0 1 N N N 1.411   1.760  49.435 -2.442 0.453  11.610  C6   CRT 8   
CRT C7   C7   C 0 1 N N N 1.574   2.761  48.335 -1.237 0.638  10.888  C7   CRT 9   
CRT C8   C8   C 0 1 N N N 2.066   2.307  47.015 -0.014 1.176  11.586  C8   CRT 10  
CRT C9   C9   C 0 1 N N N 1.240   4.060  48.585 -1.183 0.330  9.565   C9   CRT 11  
CRT C10  C10  C 0 1 N N N 1.309   5.148  47.656 0.039  0.400  8.876   C10  CRT 12  
CRT C11  C11  C 0 1 N N N 0.896   6.451  48.062 0.076  0.194  7.527   C11  CRT 13  
CRT C12  C12  C 0 1 N N N 0.907   7.644  47.290 1.295  0.264  6.840   C12  CRT 14  
CRT C13  C13  C 0 1 N N N 1.403   7.645  45.896 2.566  0.566  7.591   C13  CRT 15  
CRT C14  C14  C 0 1 N N N 0.438   8.815  47.911 1.332  0.056  5.478   C14  CRT 16  
CRT C15  C15  C 0 1 N N N 0.419   10.121 47.368 2.556  0.075  4.801   C15  CRT 17  
CRT C16  C16  C 0 1 N N N -0.073  11.227 48.142 2.584  -0.030 3.426   C16  CRT 18  
CRT C17  C17  C 0 1 N N N -0.174  12.562 47.704 3.807  -0.012 2.749   C17  CRT 19  
CRT C18  C18  C 0 1 N N N 0.360   12.941 46.382 5.094  0.123  3.521   C18  CRT 20  
CRT C19  C19  C 0 1 N N N -0.793  13.515 48.554 3.836  -0.118 1.373   C19  CRT 21  
CRT C20  C20  C 0 1 N N N -0.949  14.873 48.243 5.054  -0.045 0.692   C20  CRT 22  
CRT C21  C21  C 0 1 N N N -1.507  15.783 49.073 5.073  -0.037 -0.688  C21  CRT 23  
CRT C22  C22  C 0 1 N N N -2.148  15.449 50.285 3.875  -0.102 -1.404  C22  CRT 24  
CRT C23  C23  C 0 1 N N N -2.656  16.376 51.239 3.894  -0.094 -2.784  C23  CRT 25  
CRT C24  C24  C 0 1 N N N -2.426  17.832 51.112 5.208  -0.015 -3.518  C24  CRT 26  
CRT C25  C25  C 0 1 N N N -3.415  15.867 52.306 2.696  -0.160 -3.500  C25  CRT 27  
CRT C26  C26  C 0 1 N N N -3.468  16.372 53.632 2.707  -0.051 -4.875  C26  CRT 28  
CRT C27  C27  C 0 1 N N N -4.268  15.736 54.602 1.528  -0.245 -5.602  C27  CRT 29  
CRT C28  C28  C 0 1 N N N -4.406  16.119 55.938 1.539  -0.137 -6.975  C28  CRT 30  
CRT C29  C29  C 0 1 N N N -3.665  17.298 56.447 2.822  0.190  -7.695  C29  CRT 31  
CRT C30  C30  C 0 1 N N N -5.267  15.363 56.768 0.358  -0.330 -7.703  C30  CRT 32  
CRT C31  C31  C 0 1 N N N -5.454  15.474 58.187 0.386  -0.311 -9.068  C31  CRT 33  
CRT C32  C32  C 0 1 N N N -6.435  14.668 58.875 -0.781 -0.589 -9.799  C32  CRT 34  
CRT C33  C33  C 0 1 N N N -6.695  14.654 60.234 -0.753 -0.570 -11.158 C33  CRT 35  
CRT C34  C34  C 0 1 N N N -5.990  15.514 61.217 0.529  -0.249 -11.881 C34  CRT 36  
CRT C35  C35  C 0 1 N N N -7.723  13.715 60.730 -1.930 -0.851 -11.896 C35  CRT 37  
CRT C36  C36  C 0 1 N N N -8.192  13.877 62.172 -1.926 -0.742 -13.228 C36  CRT 38  
CRT C37  C37  C 0 1 N N N -9.265  12.836 62.456 -3.135 -1.168 -14.022 C37  CRT 39  
CRT C38  C38  C 0 1 N N N -10.437 13.272 63.366 -3.674 0.027  -14.809 C38  CRT 40  
CRT C39  C39  C 0 1 N N N -11.516 12.172 63.324 -2.593 0.541  -15.762 C39  CRT 41  
CRT C40  C40  C 0 1 N N N -9.961  13.420 64.823 -4.901 -0.404 -15.615 C40  CRT 42  
CRT O2   O2   O 0 1 N N N -10.885 14.518 62.795 -4.043 1.068  -13.901 O2   CRT 43  
CRT C2M  C2M  C 0 1 N N N -12.010 15.139 63.428 -4.480 2.172  -14.695 C2M  CRT 44  
CRT H1M1 1H1M H 0 0 N N N -1.694  -1.946 47.599 -2.046 -1.821 16.323  H1M1 CRT 45  
CRT H1M2 2H1M H 0 0 N N N -0.148  -2.899 47.475 -1.618 -0.511 17.450  H1M2 CRT 46  
CRT H1M3 3H1M H 0 0 N N N -1.139  -3.139 48.857 -3.318 -1.007 17.265  H1M3 CRT 47  
CRT H21A 1H2  H 0 0 N N N 3.027   -2.912 49.269 -2.086 -1.656 13.809  H21A CRT 48  
CRT H22A 2H2  H 0 0 N N N 1.687   -3.336 48.084 -3.037 -2.512 15.047  H22A CRT 49  
CRT H23  3H2  H 0 1 N N N 2.461   -1.836 47.890 -3.779 -2.099 13.483  H23  CRT 50  
CRT H31A 1H3  H 0 0 N N N 1.568   -3.264 51.257 -5.098 0.293  16.121  H31A CRT 51  
CRT H32A 2H3  H 0 0 N N N -0.082  -2.455 51.376 -5.641 -0.893 14.911  H32A CRT 52  
CRT H33  3H3  H 0 1 N N N 0.088   -3.718 50.258 -4.709 -1.430 16.329  H33  CRT 53  
CRT H41  1H4  H 0 1 N N N 0.941   -0.150 50.993 -4.543 0.165  13.012  H41  CRT 54  
CRT H42  2H4  H 0 1 N N N 2.480   -0.902 51.044 -4.105 1.514  14.088  H42  CRT 55  
CRT H5   H5   H 0 1 N N N 3.148   0.350  48.734 -1.619 1.141  13.412  H5   CRT 56  
CRT H6   H6   H 0 1 N N N 0.700   1.957  50.255 -3.318 0.068  11.109  H6   CRT 57  
CRT H81  1H8  H 0 1 N N N 2.187   3.053  46.195 0.585  0.346  11.960  H81  CRT 58  
CRT H82  2H8  H 0 1 N N N 3.033   1.771  47.158 0.575  1.764  10.884  H82  CRT 59  
CRT H83  3H8  H 0 1 N N N 1.410   1.480  46.653 -0.321 1.806  12.421  H83  CRT 60  
CRT H9   H9   H 0 1 N N N 0.888   4.244  49.614 -2.080 0.032  9.043   H9   CRT 61  
CRT H10  H10  H 0 1 N N N 1.679   4.982  46.630 0.950  0.617  9.414   H10  CRT 62  
CRT H11  H11  H 0 1 N N N 0.523   6.547  49.095 -0.834 -0.021 6.989   H11  CRT 63  
CRT H131 1H13 H 0 0 N N N 1.411   8.581  45.290 2.498  0.159  8.600   H131 CRT 64  
CRT H132 2H13 H 0 0 N N N 2.434   7.222  45.895 3.411  0.112  7.072   H132 CRT 65  
CRT H133 3H13 H 0 0 N N N 0.838   6.869  45.327 2.710  1.646  7.643   H133 CRT 66  
CRT H14  H14  H 0 1 N N N 0.042   8.696  48.933 0.416  -0.120 4.934   H14  CRT 67  
CRT H15  H15  H 0 1 N N N 0.788   10.277 46.340 3.478  0.172  5.354   H15  CRT 68  
CRT H16  H16  H 0 1 N N N -0.406  11.031 49.175 1.662  -0.128 2.872   H16  CRT 69  
CRT H181 1H18 H 0 0 N N N 0.280   13.997 46.035 4.902  0.649  4.456   H181 CRT 70  
CRT H182 2H18 H 0 0 N N N 1.429   12.631 46.330 5.495  -0.866 3.736   H182 CRT 71  
CRT H183 3H18 H 0 0 N N N -0.100  12.279 45.611 5.815  0.686  2.929   H183 CRT 72  
CRT H19  H19  H 0 1 N N N -1.181  13.175 49.528 2.917  -0.258 0.823   H19  CRT 73  
CRT H20  H20  H 0 1 N N N -0.605  15.256 47.267 5.980  0.005  1.245   H20  CRT 74  
CRT H21  H21  H 0 1 N N N -1.436  16.835 48.749 6.014  0.019  -1.214  H21  CRT 75  
CRT H22  H22  H 0 1 N N N -2.261  14.374 50.504 2.934  -0.159 -0.877  H22  CRT 76  
CRT H241 1H24 H 0 0 N N N -2.823  18.557 51.859 5.031  -0.108 -4.590  H241 CRT 77  
CRT H242 2H24 H 0 0 N N N -1.326  17.997 51.028 5.683  0.943  -3.310  H242 CRT 78  
CRT H243 3H24 H 0 0 N N N -2.786  18.147 50.105 5.859  -0.823 -3.186  H243 CRT 79  
CRT H25  H25  H 0 1 N N N -4.031  14.981 52.079 1.761  -0.296 -2.977  H25  CRT 80  
CRT H26  H26  H 0 1 N N N -2.883  17.264 53.910 3.627  0.182  -5.391  H26  CRT 81  
CRT H27  H27  H 0 1 N N N -4.843  14.850 54.283 0.608  -0.479 -5.086  H27  CRT 82  
CRT H291 1H29 H 0 0 N N N -3.775  17.603 57.513 2.618  0.330  -8.756  H291 CRT 83  
CRT H292 2H29 H 0 0 N N N -2.580  17.155 56.230 3.247  1.105  -7.282  H292 CRT 84  
CRT H293 3H29 H 0 0 N N N -3.907  18.174 55.801 3.530  -0.629 -7.566  H293 CRT 85  
CRT H30  H30  H 0 1 N N N -5.863  14.595 56.246 -0.574 -0.495 -7.185  H30  CRT 86  
CRT H31  H31  H 0 1 N N N -4.835  16.188 58.756 1.305  -0.081 -9.586  H31  CRT 87  
CRT H32  H32  H 0 1 N N N -7.064  13.976 58.289 -1.700 -0.819 -9.281  H32  CRT 88  
CRT H341 1H34 H 0 0 N N N -6.199  15.502 62.312 0.344  -0.219 -12.955 H341 CRT 89  
CRT H342 2H34 H 0 0 N N N -4.897  15.331 61.089 0.901  0.720  -11.549 H342 CRT 90  
CRT H343 3H34 H 0 0 N N N -6.102  16.568 60.871 1.272  -1.017 -11.662 H343 CRT 91  
CRT H35  H35  H 0 1 N N N -8.119  12.934 60.059 -2.830 -1.152 -11.381 H35  CRT 92  
CRT H36  H36  H 0 1 N N N -7.816  14.624 62.891 -1.057 -0.350 -13.735 H36  CRT 93  
CRT H371 1H37 H 0 0 N N N -9.666  12.442 61.493 -2.853 -1.961 -14.714 H371 CRT 94  
CRT H372 2H37 H 0 0 N N N -8.791  11.916 62.872 -3.905 -1.534 -13.343 H372 CRT 95  
CRT H391 1H39 H 0 0 N N N -12.361 12.486 63.980 -1.788 0.997  -15.185 H391 CRT 96  
CRT H392 2H39 H 0 0 N N N -11.844 11.931 62.285 -2.196 -0.290 -16.344 H392 CRT 97  
CRT H393 3H39 H 0 0 N N N -11.115 11.166 63.591 -3.024 1.282  -16.435 H393 CRT 98  
CRT H401 1H40 H 0 0 N N N -10.806 13.734 65.479 -5.712 -0.660 -14.933 H401 CRT 99  
CRT H402 2H40 H 0 0 N N N -9.470  12.490 65.195 -5.216 0.413  -16.263 H402 CRT 100 
CRT H403 3H40 H 0 0 N N N -9.091  14.112 64.906 -4.649 -1.273 -16.223 H403 CRT 101 
CRT H2M1 1H2M H 0 0 N N N -12.356 16.102 62.986 -4.777 2.994  -14.043 H2M1 CRT 102 
CRT H2M2 2H2M H 0 0 N N N -12.860 14.419 63.474 -3.667 2.499  -15.343 H2M2 CRT 103 
CRT H2M3 3H2M H 0 0 N N N -11.801 15.276 64.514 -5.331 1.868  -15.305 H2M3 CRT 104 
# 
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 
CRT C1M O1   SING N N 1   
CRT C1M H1M1 SING N N 2   
CRT C1M H1M2 SING N N 3   
CRT C1M H1M3 SING N N 4   
CRT O1  C1   SING N N 5   
CRT C1  C2   SING N N 6   
CRT C1  C3   SING N N 7   
CRT C1  C4   SING N N 8   
CRT C2  H21A SING N N 9   
CRT C2  H22A SING N N 10  
CRT C2  H23  SING N N 11  
CRT C3  H31A SING N N 12  
CRT C3  H32A SING N N 13  
CRT C3  H33  SING N N 14  
CRT C4  C5   SING N N 15  
CRT C4  H41  SING N N 16  
CRT C4  H42  SING N N 17  
CRT C5  C6   DOUB N E 18  
CRT C5  H5   SING N N 19  
CRT C6  C7   SING N N 20  
CRT C6  H6   SING N N 21  
CRT C7  C8   SING N N 22  
CRT C7  C9   DOUB N E 23  
CRT C8  H81  SING N N 24  
CRT C8  H82  SING N N 25  
CRT C8  H83  SING N N 26  
CRT C9  C10  SING N N 27  
CRT C9  H9   SING N N 28  
CRT C10 C11  DOUB N E 29  
CRT C10 H10  SING N N 30  
CRT C11 C12  SING N N 31  
CRT C11 H11  SING N N 32  
CRT C12 C13  SING N N 33  
CRT C12 C14  DOUB N E 34  
CRT C13 H131 SING N N 35  
CRT C13 H132 SING N N 36  
CRT C13 H133 SING N N 37  
CRT C14 C15  SING N N 38  
CRT C14 H14  SING N N 39  
CRT C15 C16  DOUB N E 40  
CRT C15 H15  SING N N 41  
CRT C16 C17  SING N N 42  
CRT C16 H16  SING N N 43  
CRT C17 C18  SING N N 44  
CRT C17 C19  DOUB N E 45  
CRT C18 H181 SING N N 46  
CRT C18 H182 SING N N 47  
CRT C18 H183 SING N N 48  
CRT C19 C20  SING N N 49  
CRT C19 H19  SING N N 50  
CRT C20 C21  DOUB N Z 51  
CRT C20 H20  SING N N 52  
CRT C21 C22  SING N N 53  
CRT C21 H21  SING N N 54  
CRT C22 C23  DOUB N E 55  
CRT C22 H22  SING N N 56  
CRT C23 C24  SING N N 57  
CRT C23 C25  SING N N 58  
CRT C24 H241 SING N N 59  
CRT C24 H242 SING N N 60  
CRT C24 H243 SING N N 61  
CRT C25 C26  DOUB N E 62  
CRT C25 H25  SING N N 63  
CRT C26 C27  SING N N 64  
CRT C26 H26  SING N N 65  
CRT C27 C28  DOUB N E 66  
CRT C27 H27  SING N N 67  
CRT C28 C29  SING N N 68  
CRT C28 C30  SING N N 69  
CRT C29 H291 SING N N 70  
CRT C29 H292 SING N N 71  
CRT C29 H293 SING N N 72  
CRT C30 C31  DOUB N E 73  
CRT C30 H30  SING N N 74  
CRT C31 C32  SING N N 75  
CRT C31 H31  SING N N 76  
CRT C32 C33  DOUB N E 77  
CRT C32 H32  SING N N 78  
CRT C33 C34  SING N N 79  
CRT C33 C35  SING N N 80  
CRT C34 H341 SING N N 81  
CRT C34 H342 SING N N 82  
CRT C34 H343 SING N N 83  
CRT C35 C36  DOUB N E 84  
CRT C35 H35  SING N N 85  
CRT C36 C37  SING N N 86  
CRT C36 H36  SING N N 87  
CRT C37 C38  SING N N 88  
CRT C37 H371 SING N N 89  
CRT C37 H372 SING N N 90  
CRT C38 C39  SING N N 91  
CRT C38 C40  SING N N 92  
CRT C38 O2   SING N N 93  
CRT C39 H391 SING N N 94  
CRT C39 H392 SING N N 95  
CRT C39 H393 SING N N 96  
CRT C40 H401 SING N N 97  
CRT C40 H402 SING N N 98  
CRT C40 H403 SING N N 99  
CRT O2  C2M  SING N N 100 
CRT C2M H2M1 SING N N 101 
CRT C2M H2M2 SING N N 102 
CRT C2M H2M3 SING N N 103 
# 
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 
CRT SMILES           ACDLabs              10.04 O(C)C(C)(C)C/C=C/C(=C/C=C/C(=C/C=C/C(=C/C=C\C=C(\C=C\C=C(\C=C\C=C(\C=C\CC(OC)(C)C)C)C)C)C)C)C 
CRT InChI            InChI                1.02b 
;InChI=1/C42H60O2/c1-35(23-15-25-37(3)27-17-29-39(5)31-19-33-41(7,8)43-11)21-13-14-22-36(2)24-16-26-38(4)28-18-30-40(6)32-20-34-42(9,10)44-12/h13-32H,33-34H2,1-12H3/b14-13-,23-15+,24-16+,27-17+,28-18+,31-19+,32-20+,35-21+,36-22+,37-25+,38-26+,39-29+,40-30+
;
CRT InChIKey         InChI                1.02b VAZQBTJCYODOSV-RISZBRKMBF 
CRT SMILES_CANONICAL CACTVS               3.341 COC(C)(C)C\C=C\C(C)=C\C=C\C(C)=C\C=C\C(C)=C\C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(C)/C=C/CC(C)(C)OC 
CRT SMILES           CACTVS               3.341 COC(C)(C)CC=CC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC=C(C)C=CCC(C)(C)OC 
CRT SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C/C(=C\C=C\C(=C\C=C\C(=C\C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)/C=C/CC(C)(C)OC)\C)\C)/C=CCC(C)(C)OC 
CRT SMILES           "OpenEye OEToolkits" 1.5.0 CC(=CC=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC=C(C)C=CCC(C)(C)OC)C)C)C=CCC(C)(C)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 
CRT "SYSTEMATIC NAME" ACDLabs              10.04 "(3E,3'E,15cis)-1,1'-dimethoxy-3,3',4,4'-tetradehydro-1,1',2,2'-tetrahydro-psi,psi-carotene"                                                               
CRT "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (6E,8E,10E,12E,14E,16Z,18E,20E,22E,24E,26E,28E)-2,31-dimethoxy-2,6,10,14,19,23,27,31-octamethyl-dotriaconta-4,6,8,10,12,14,16,18,20,22,24,26,28-tridecaene 
# 
