data_ZEX
# 
_chem_comp.id                                    ZEX 
_chem_comp.name                                  
;(3S,5R,6S,3'S,5'R,6'S) BETA-CAROTENE-3,23-DIOL
;
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C40 H56 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ZEAXANTHIN 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2005-09-06 
_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                        568.871 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ZEX 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        "not provided" 
_chem_comp.pdbx_ideal_coordinates_missing_flag   Y 
_chem_comp.pdbx_model_coordinates_db_code        2AVL 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
ZEX C6   C6   C 0 1 N N N -6.401  12.007 109.335 ? ? ? C6   ZEX 1  
ZEX C17  C17  C 0 1 N N N -8.409  12.899 110.538 ? ? ? C17  ZEX 2  
ZEX C4   C4   C 0 1 N N N -4.581  12.727 111.044 ? ? ? C4   ZEX 3  
ZEX C3   C3   C 0 1 N N S -5.697  12.586 112.040 ? ? ? C3   ZEX 4  
ZEX O3   O3   O 0 1 N N N -5.472  12.984 113.348 ? ? ? O3   ZEX 5  
ZEX C2   C2   C 0 1 N N N -6.722  11.518 111.798 ? ? ? C2   ZEX 6  
ZEX C1   C1   C 0 1 N N N -7.407  11.730 110.433 ? ? ? C1   ZEX 7  
ZEX C5   C5   C 0 1 N N N -5.025  12.434 109.638 ? ? ? C5   ZEX 8  
ZEX C18  C18  C 0 1 N N N -4.037  12.661 108.527 ? ? ? C18  ZEX 9  
ZEX C16  C16  C 0 1 N N N -8.181  10.436 110.121 ? ? ? C16  ZEX 10 
ZEX O23  O23  O 0 1 N N N -13.798 18.513 84.027  ? ? ? O23  ZEX 11 
ZEX C26  C26  C 0 1 N N N -12.720 17.847 88.113  ? ? ? C26  ZEX 12 
ZEX C7   C7   C 0 1 N N N -6.796  11.850 107.892 ? ? ? C7   ZEX 13 
ZEX C8   C8   C 0 1 N N N -7.746  12.984 107.480 ? ? ? C8   ZEX 14 
ZEX C9   C9   C 0 1 N N N -7.558  13.231 106.018 ? ? ? C9   ZEX 15 
ZEX C19  C19  C 0 1 N N N -6.162  13.595 105.604 ? ? ? C19  ZEX 16 
ZEX C10  C10  C 0 1 N N N -8.705  13.906 105.330 ? ? ? C10  ZEX 17 
ZEX C11  C11  C 0 1 N N N -8.442  14.043 103.818 ? ? ? C11  ZEX 18 
ZEX C12  C12  C 0 1 N N N -9.466  15.052 103.272 ? ? ? C12  ZEX 19 
ZEX C13  C13  C 0 1 N N N -9.077  15.567 101.917 ? ? ? C13  ZEX 20 
ZEX C20  C20  C 0 1 N N N -7.631  15.819 101.595 ? ? ? C20  ZEX 21 
ZEX C14  C14  C 0 1 N N N -10.118 16.347 101.166 ? ? ? C14  ZEX 22 
ZEX C15  C15  C 0 1 N N N -10.073 15.957 99.678  ? ? ? C15  ZEX 23 
ZEX C35  C35  C 0 1 N N N -11.152 16.708 98.883  ? ? ? C35  ZEX 24 
ZEX C34  C34  C 0 1 N N N -11.336 15.989 97.532  ? ? ? C34  ZEX 25 
ZEX C33  C33  C 0 1 N N N -12.080 16.827 96.531  ? ? ? C33  ZEX 26 
ZEX C40  C40  C 0 1 N N N -13.248 17.653 97.005  ? ? ? C40  ZEX 27 
ZEX C32  C32  C 0 1 N N N -12.088 16.346 95.107  ? ? ? C32  ZEX 28 
ZEX C31  C31  C 0 1 N N N -12.503 17.499 94.174  ? ? ? C31  ZEX 29 
ZEX C30  C30  C 0 1 N N N -12.413 17.085 92.693  ? ? ? C30  ZEX 30 
ZEX C29  C29  C 0 1 N N N -13.303 17.956 91.857  ? ? ? C29  ZEX 31 
ZEX C39  C39  C 0 1 N N N -13.621 19.371 92.266  ? ? ? C39  ZEX 32 
ZEX C28  C28  C 0 1 N N N -13.592 17.502 90.457  ? ? ? C28  ZEX 33 
ZEX C27  C27  C 0 1 N N N -12.346 17.601 89.552  ? ? ? C27  ZEX 34 
ZEX C21  C21  C 0 1 N N N -13.378 19.156 87.718  ? ? ? C21  ZEX 35 
ZEX C36  C36  C 0 1 N N N -12.333 20.277 87.525  ? ? ? C36  ZEX 36 
ZEX C37  C37  C 0 1 N N N -14.375 19.644 88.780  ? ? ? C37  ZEX 37 
ZEX C22  C22  C 0 1 N N N -14.215 18.958 86.436  ? ? ? C22  ZEX 38 
ZEX C23  C23  C 0 1 N N R -13.462 18.247 85.349  ? ? ? C23  ZEX 39 
ZEX C24  C24  C 0 1 N N S -12.375 17.316 85.664  ? ? ? C24  ZEX 40 
ZEX C25  C25  C 0 1 N N N -11.887 17.127 87.078  ? ? ? C25  ZEX 41 
ZEX C38  C38  C 0 1 N N N -11.691 16.574 84.552  ? ? ? C38  ZEX 42 
ZEX H171 1H17 H 0 0 N N N -9.330  12.642 109.994 ? ? ? H171 ZEX 43 
ZEX H172 2H17 H 0 0 N N N -7.964  13.804 110.099 ? ? ? H172 ZEX 44 
ZEX H173 3H17 H 0 0 N N N -8.647  13.084 111.596 ? ? ? H173 ZEX 45 
ZEX H41  1H4  H 0 1 N N N -3.800  11.999 111.309 ? ? ? H41  ZEX 46 
ZEX H42  2H4  H 0 1 N N N -4.207  13.761 111.083 ? ? ? H42  ZEX 47 
ZEX H3   H3   H 0 1 N N N -6.284  13.461 111.723 ? ? ? H3   ZEX 48 
ZEX HO3  HO3  H 0 1 N N N -5.421  12.218 113.908 ? ? ? HO3  ZEX 49 
ZEX H21  1H2  H 0 1 N N N -7.483  11.567 112.591 ? ? ? H21  ZEX 50 
ZEX H22  2H2  H 0 1 N N N -6.228  10.535 111.805 ? ? ? H22  ZEX 51 
ZEX H181 1H18 H 0 0 N N N -3.319  11.828 108.500 ? ? ? H181 ZEX 52 
ZEX H182 2H18 H 0 0 N N N -3.499  13.604 108.702 ? ? ? H182 ZEX 53 
ZEX H183 3H18 H 0 0 N N N -4.571  12.716 107.567 ? ? ? H183 ZEX 54 
ZEX H161 1H16 H 0 0 N N N -9.142  10.446 110.657 ? ? ? H161 ZEX 55 
ZEX H162 2H16 H 0 0 N N N -7.589  9.568  110.445 ? ? ? H162 ZEX 56 
ZEX H163 3H16 H 0 0 N N N -8.366  10.370 109.039 ? ? ? H163 ZEX 57 
ZEX H1   H1   H 0 1 N N N -14.743 18.574 83.946  ? ? ? H1   ZEX 58 
ZEX H7   H7   H 0 1 N N N -6.461  11.056 107.241 ? ? ? H7   ZEX 59 
ZEX H8   H8   H 0 1 N N N -8.429  13.510 108.131 ? ? ? H8   ZEX 60 
ZEX H191 1H19 H 0 0 N N N -5.465  12.812 105.938 ? ? ? H191 ZEX 61 
ZEX H192 2H19 H 0 0 N N N -5.883  14.555 106.062 ? ? ? H192 ZEX 62 
ZEX H193 3H19 H 0 0 N N N -6.115  13.684 104.509 ? ? ? H193 ZEX 63 
ZEX H10  H10  H 0 1 N N N -9.599  14.251 105.828 ? ? ? H10  ZEX 64 
ZEX H11  H11  H 0 1 N N N -7.682  13.528 103.249 ? ? ? H11  ZEX 65 
ZEX H12  H12  H 0 1 N N N -10.358 15.354 103.800 ? ? ? H12  ZEX 66 
ZEX H201 1H20 H 0 0 N N N -7.019  14.995 101.990 ? ? ? H201 ZEX 67 
ZEX H202 2H20 H 0 0 N N N -7.313  16.766 102.055 ? ? ? H202 ZEX 68 
ZEX H203 3H20 H 0 0 N N N -7.503  15.881 100.504 ? ? ? H203 ZEX 69 
ZEX H14  H14  H 0 1 N N N -10.793 17.069 101.602 ? ? ? H14  ZEX 70 
ZEX H15  H15  H 0 1 N N N -9.377  15.251 99.250  ? ? ? H15  ZEX 71 
ZEX H35  H35  H 0 1 N N N -11.688 17.586 99.213  ? ? ? H35  ZEX 72 
ZEX H34  H34  H 0 1 N N N -10.971 14.993 97.328  ? ? ? H34  ZEX 73 
ZEX H401 1H40 H 0 0 N N N -14.183 17.102 96.825  ? ? ? H401 ZEX 74 
ZEX H402 2H40 H 0 0 N N N -13.271 18.605 96.455  ? ? ? H402 ZEX 75 
ZEX H403 3H40 H 0 0 N N N -13.143 17.854 98.081  ? ? ? H403 ZEX 76 
ZEX H32  H32  H 0 1 N N N -11.841 15.345 94.787  ? ? ? H32  ZEX 77 
ZEX H31  H31  H 0 1 N N N -12.817 18.474 94.515  ? ? ? H31  ZEX 78 
ZEX H30  H30  H 0 1 N N N -11.798 16.283 92.312  ? ? ? H30  ZEX 79 
ZEX H391 1H39 H 0 0 N N N -14.576 19.677 91.815  ? ? ? H391 ZEX 80 
ZEX H392 2H39 H 0 0 N N N -12.820 20.041 91.920  ? ? ? H392 ZEX 81 
ZEX H393 3H39 H 0 0 N N N -13.698 19.428 93.362  ? ? ? H393 ZEX 82 
ZEX H28  H28  H 0 1 N N N -14.556 17.148 90.123  ? ? ? H28  ZEX 83 
ZEX H27  H27  H 0 1 N N N -11.330 17.506 89.906  ? ? ? H27  ZEX 84 
ZEX H361 1H36 H 0 0 N N N -12.747 21.054 86.865  ? ? ? H361 ZEX 85 
ZEX H362 2H36 H 0 0 N N N -11.424 19.856 87.071  ? ? ? H362 ZEX 86 
ZEX H363 3H36 H 0 0 N N N -12.085 20.719 88.501  ? ? ? H363 ZEX 87 
ZEX H371 1H37 H 0 0 N N N -15.186 18.909 88.887  ? ? ? H371 ZEX 88 
ZEX H372 2H37 H 0 0 N N N -14.796 20.612 88.470  ? ? ? H372 ZEX 89 
ZEX H373 3H37 H 0 0 N N N -13.857 19.761 89.744  ? ? ? H373 ZEX 90 
ZEX H221 1H22 H 0 0 N N N -14.481 19.956 86.057  ? ? ? H221 ZEX 91 
ZEX H222 2H22 H 0 0 N N N -15.102 18.359 86.691  ? ? ? H222 ZEX 92 
ZEX H23  H23  H 0 1 N N N -13.408 17.232 85.770  ? ? ? H23  ZEX 93 
ZEX H24  H24  H 0 1 N N N -13.304 16.923 86.102  ? ? ? H24  ZEX 94 
ZEX H25  H25  H 0 1 N N N -11.021 16.532 87.328  ? ? ? H25  ZEX 95 
ZEX H381 1H38 H 0 0 N N N -12.324 15.735 84.228  ? ? ? H381 ZEX 96 
ZEX H382 2H38 H 0 0 N N N -10.724 16.189 84.909  ? ? ? H382 ZEX 97 
ZEX H383 3H38 H 0 0 N N N -11.524 17.255 83.705  ? ? ? H383 ZEX 98 
# 
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 
ZEX C6  C1   SING N N 1  
ZEX C6  C5   DOUB N N 2  
ZEX C6  C7   SING N N 3  
ZEX C17 C1   SING N N 4  
ZEX C17 H171 SING N N 5  
ZEX C17 H172 SING N N 6  
ZEX C17 H173 SING N N 7  
ZEX C4  C3   SING N N 8  
ZEX C4  C5   SING N N 9  
ZEX C4  H41  SING N N 10 
ZEX C4  H42  SING N N 11 
ZEX C3  O3   SING N N 12 
ZEX C3  C2   SING N N 13 
ZEX C3  H3   SING N N 14 
ZEX O3  HO3  SING N N 15 
ZEX C2  C1   SING N N 16 
ZEX C2  H21  SING N N 17 
ZEX C2  H22  SING N N 18 
ZEX C1  C16  SING N N 19 
ZEX C5  C18  SING N N 20 
ZEX C18 H181 SING N N 21 
ZEX C18 H182 SING N N 22 
ZEX C18 H183 SING N N 23 
ZEX C16 H161 SING N N 24 
ZEX C16 H162 SING N N 25 
ZEX C16 H163 SING N N 26 
ZEX O23 C23  SING N N 27 
ZEX O23 H1   SING N N 28 
ZEX C26 C27  SING N N 29 
ZEX C26 C21  SING N N 30 
ZEX C26 C25  DOUB N N 31 
ZEX C7  C8   DOUB N E 32 
ZEX C7  H7   SING N N 33 
ZEX C8  C9   SING N N 34 
ZEX C8  H8   SING N N 35 
ZEX C9  C19  SING N N 36 
ZEX C9  C10  DOUB N E 37 
ZEX C19 H191 SING N N 38 
ZEX C19 H192 SING N N 39 
ZEX C19 H193 SING N N 40 
ZEX C10 C11  SING N N 41 
ZEX C10 H10  SING N N 42 
ZEX C11 C12  DOUB N E 43 
ZEX C11 H11  SING N N 44 
ZEX C12 C13  SING N N 45 
ZEX C12 H12  SING N N 46 
ZEX C13 C20  SING N N 47 
ZEX C13 C14  DOUB N E 48 
ZEX C20 H201 SING N N 49 
ZEX C20 H202 SING N N 50 
ZEX C20 H203 SING N N 51 
ZEX C14 C15  SING N N 52 
ZEX C14 H14  SING N N 53 
ZEX C15 C35  DOUB N E 54 
ZEX C15 H15  SING N N 55 
ZEX C35 C34  SING N N 56 
ZEX C35 H35  SING N N 57 
ZEX C34 C33  DOUB N E 58 
ZEX C34 H34  SING N N 59 
ZEX C33 C40  SING N N 60 
ZEX C33 C32  SING N N 61 
ZEX C40 H401 SING N N 62 
ZEX C40 H402 SING N N 63 
ZEX C40 H403 SING N N 64 
ZEX C32 C31  DOUB N E 65 
ZEX C32 H32  SING N N 66 
ZEX C31 C30  SING N N 67 
ZEX C31 H31  SING N N 68 
ZEX C30 C29  DOUB N E 69 
ZEX C30 H30  SING N N 70 
ZEX C29 C39  SING N N 71 
ZEX C29 C28  SING N N 72 
ZEX C39 H391 SING N N 73 
ZEX C39 H392 SING N N 74 
ZEX C39 H393 SING N N 75 
ZEX C28 C27  DOUB N E 76 
ZEX C28 H28  SING N N 77 
ZEX C27 H27  SING N N 78 
ZEX C21 C36  SING N N 79 
ZEX C21 C37  SING N N 80 
ZEX C21 C22  SING N N 81 
ZEX C36 H361 SING N N 82 
ZEX C36 H362 SING N N 83 
ZEX C36 H363 SING N N 84 
ZEX C37 H371 SING N N 85 
ZEX C37 H372 SING N N 86 
ZEX C37 H373 SING N N 87 
ZEX C22 C23  SING N N 88 
ZEX C22 H221 SING N N 89 
ZEX C22 H222 SING N N 90 
ZEX C23 C24  SING N N 91 
ZEX C23 H23  SING N N 92 
ZEX C24 C25  SING N N 93 
ZEX C24 C38  SING N N 94 
ZEX C24 H24  SING N N 95 
ZEX C25 H25  SING N N 96 
ZEX C38 H381 SING N N 97 
ZEX C38 H382 SING N N 98 
ZEX C38 H383 SING N N 99 
# 
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 
ZEX SMILES           ACDLabs              10.04 OC2CC(=C(\C=C\C(=C\C=C\C(=C\C=C\C=C(\C=C\C=C(\C=C\C1=CC(C)C(O)CC1(C)C)C)C)C)C)C(C)(C)C2)C 
ZEX InChI            InChI                1.02b 
;InChI=1/C40H56O2/c1-29(17-13-19-31(3)21-23-35-25-34(6)38(42)28-39(35,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-37-33(5)26-36(41)27-40(37,9)10/h11-25,34,36,38,41-42H,26-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t34-,36-,38+/m0/s1
;
ZEX InChIKey         InChI                1.02b YRMDXLDAZBQLBK-WIHRHFSMBX 
ZEX SMILES_CANONICAL CACTVS               3.341 C[C@H]1C=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@H](O)CC2(C)C)C(C)(C)C[C@H]1O 
ZEX SMILES           CACTVS               3.341 C[CH]1C=C(C=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC2=C(C)C[CH](O)CC2(C)C)C(C)(C)C[CH]1O 
ZEX SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC1C=C(C(CC1O)(C)C)C=CC(=C\C=C\C(=CC=CC=C(C)C=C\C=C(/C)\C=CC2=C(C[C@@H](CC2(C)C)O)C)C)C 
ZEX SMILES           "OpenEye OEToolkits" 1.5.0 CC1C=C(C(CC1O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2=C(CC(CC2(C)C)O)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 
ZEX "SYSTEMATIC NAME" ACDLabs              10.04 (1R,2S)-4-{(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4S)-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl}-2,5,5-trimethylcyclohex-3-en-1-ol 
ZEX "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (1S)-4-[(3E,13E)-18-(4-hydroxy-3,6,6-trimethyl-1-cyclohexenyl)-3,7,12,16-tetramethyl-octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-cyclohex-3-en-1-ol                                     
# 
