data_HEQ
# 
_chem_comp.id                                    HEQ 
_chem_comp.name                                  "3-[18-(4-HYDROXY-2,6,6-TRIMETHYL-CYCLOHEX-1-ENYL)-3,7,12,16-TETRAMETHYL-OCTADECA-1,3,5,7,9,11,13,15, 17-NONAENYL]-2,4,4-TRIMETHYL-CYCLOHEX-2-ENONE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C40 H54 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         3-HYDROXYECHINENONE 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2002-07-29 
_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                        566.856 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     HEQ 
_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        1M98 
_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 
HEQ C32  C32  C 0 1 N N N 48.397 -6.295 21.972 ? ? ? C32  HEQ 1  
HEQ C1   C1   C 0 1 N N N 46.981 -6.783 21.761 ? ? ? C1   HEQ 2  
HEQ C31  C31  C 0 1 N N N 46.968 -8.207 21.266 ? ? ? C31  HEQ 3  
HEQ C2   C2   C 0 1 N N N 46.382 -6.745 23.137 ? ? ? C2   HEQ 4  
HEQ C3   C3   C 0 1 N N S 45.293 -5.801 23.355 ? ? ? C3   HEQ 5  
HEQ O3   O3   O 0 1 N N N 45.230 -5.428 24.661 ? ? ? O3   HEQ 6  
HEQ C4   C4   C 0 1 N N N 45.184 -4.592 22.492 ? ? ? C4   HEQ 7  
HEQ C5   C5   C 0 1 N N N 45.481 -4.899 21.089 ? ? ? C5   HEQ 8  
HEQ C33  C33  C 0 1 N N N 44.867 -4.017 20.001 ? ? ? C33  HEQ 9  
HEQ C6   C6   C 0 1 N N N 46.276 -5.892 20.722 ? ? ? C6   HEQ 10 
HEQ C7   C7   C 0 1 N N N 46.588 -6.048 19.270 ? ? ? C7   HEQ 11 
HEQ C8   C8   C 0 1 N N N 45.751 -6.371 18.260 ? ? ? C8   HEQ 12 
HEQ C9   C9   C 0 1 N N N 46.246 -6.418 16.875 ? ? ? C9   HEQ 13 
HEQ C34  C34  C 0 1 N N N 47.730 -6.299 16.629 ? ? ? C34  HEQ 14 
HEQ C10  C10  C 0 1 N N N 45.368 -6.545 15.848 ? ? ? C10  HEQ 15 
HEQ C11  C11  C 0 1 N N N 45.659 -6.488 14.461 ? ? ? C11  HEQ 16 
HEQ C12  C12  C 0 1 N N N 44.734 -6.820 13.505 ? ? ? C12  HEQ 17 
HEQ C13  C13  C 0 1 N N N 44.961 -6.669 12.075 ? ? ? C13  HEQ 18 
HEQ C35  C35  C 0 1 N N N 46.337 -6.418 11.519 ? ? ? C35  HEQ 19 
HEQ C14  C14  C 0 1 N N N 43.849 -6.664 11.267 ? ? ? C14  HEQ 20 
HEQ C15  C15  C 0 1 N N N 43.834 -6.384 9.857  ? ? ? C15  HEQ 21 
HEQ C16  C16  C 0 1 N N N 42.689 -6.409 9.139  ? ? ? C16  HEQ 22 
HEQ C17  C17  C 0 1 N N N 42.595 -5.953 7.783  ? ? ? C17  HEQ 23 
HEQ C18  C18  C 0 1 N N N 41.395 -5.894 7.058  ? ? ? C18  HEQ 24 
HEQ C36  C36  C 0 1 N N N 40.133 -6.438 7.656  ? ? ? C36  HEQ 25 
HEQ C19  C19  C 0 1 N N N 41.376 -5.255 5.800  ? ? ? C19  HEQ 26 
HEQ C20  C20  C 0 1 N N N 40.304 -5.136 4.916  ? ? ? C20  HEQ 27 
HEQ C21  C21  C 0 1 N N N 40.514 -4.348 3.739  ? ? ? C21  HEQ 28 
HEQ C22  C22  C 0 1 N N N 39.665 -4.396 2.670  ? ? ? C22  HEQ 29 
HEQ C37  C37  C 0 1 N N N 38.515 -5.356 2.762  ? ? ? C37  HEQ 30 
HEQ C23  C23  C 0 1 N N N 39.856 -3.571 1.512  ? ? ? C23  HEQ 31 
HEQ C24  C24  C 0 1 N N N 38.827 -3.432 0.674  ? ? ? C24  HEQ 32 
HEQ C25  C25  C 0 1 N N N 38.657 -2.585 -0.474 ? ? ? C25  HEQ 33 
HEQ C26  C26  C 0 1 N N N 38.455 -2.972 -1.710 ? ? ? C26  HEQ 34 
HEQ C38  C38  C 0 1 N N N 38.485 -4.455 -2.099 ? ? ? C38  HEQ 35 
HEQ C27  C27  C 0 1 N N N 38.098 -1.990 -2.707 ? ? ? C27  HEQ 36 
HEQ O27  O27  O 0 1 N N N 37.641 -2.383 -3.804 ? ? ? O27  HEQ 37 
HEQ C28  C28  C 0 1 N N N 38.205 -0.570 -2.482 ? ? ? C28  HEQ 38 
HEQ C29  C29  C 0 1 N N N 38.780 -0.176 -1.207 ? ? ? C29  HEQ 39 
HEQ C30  C30  C 0 1 N N N 38.498 -1.145 -0.095 ? ? ? C30  HEQ 40 
HEQ C40  C40  C 0 1 N N N 39.401 -0.888 1.102  ? ? ? C40  HEQ 41 
HEQ C39  C39  C 0 1 N N N 37.051 -0.818 0.301  ? ? ? C39  HEQ 42 
HEQ H321 1H32 H 0 0 N N N 48.406 -5.241 22.338 ? ? ? H321 HEQ 43 
HEQ H322 2H32 H 0 0 N N N 48.968 -6.971 22.650 ? ? ? H322 HEQ 44 
HEQ H323 3H32 H 0 0 N N N 49.015 -6.416 21.051 ? ? ? H323 HEQ 45 
HEQ H311 1H31 H 0 0 N N N 45.924 -8.566 21.110 ? ? ? H311 HEQ 46 
HEQ H312 2H31 H 0 0 N N N 47.586 -8.328 20.345 ? ? ? H312 HEQ 47 
HEQ H313 3H31 H 0 0 N N N 47.539 -8.883 21.944 ? ? ? H313 HEQ 48 
HEQ HC21 1HC2 H 0 0 N N N 46.051 -7.769 23.428 ? ? ? HC21 HEQ 49 
HEQ HC22 2HC2 H 0 0 N N N 47.185 -6.567 23.888 ? ? ? HC22 HEQ 50 
HEQ HC31 1HC3 H 0 0 N N N 44.418 -6.412 23.032 ? ? ? HC31 HEQ 51 
HEQ HO31 1HO3 H 0 0 N N N 44.520 -4.812 24.803 ? ? ? HO31 HEQ 52 
HEQ HC41 1HC4 H 0 0 N N N 44.187 -4.104 22.599 ? ? ? HC41 HEQ 53 
HEQ HC42 2HC4 H 0 0 N N N 45.825 -3.762 22.871 ? ? ? HC42 HEQ 54 
HEQ H331 1H33 H 0 0 N N N 45.092 -4.250 18.934 ? ? ? H331 HEQ 55 
HEQ H332 2H33 H 0 0 N N N 43.760 -3.989 20.138 ? ? ? H332 HEQ 56 
HEQ H333 3H33 H 0 0 N N N 45.135 -2.953 20.203 ? ? ? H333 HEQ 57 
HEQ HC71 1HC7 H 0 0 N N N 47.608 -5.899 18.877 ? ? ? HC71 HEQ 58 
HEQ HC81 1HC8 H 0 0 N N N 44.709 -6.586 18.553 ? ? ? HC81 HEQ 59 
HEQ H341 1H34 H 0 0 N N N 48.105 -6.334 15.579 ? ? ? H341 HEQ 60 
HEQ H342 2H34 H 0 0 N N N 48.101 -5.365 17.113 ? ? ? H342 HEQ 61 
HEQ H343 3H34 H 0 0 N N N 48.257 -7.078 17.226 ? ? ? H343 HEQ 62 
HEQ H101 1H10 H 0 0 N N N 44.325 -6.709 16.169 ? ? ? H101 HEQ 63 
HEQ H111 1H11 H 0 0 N N N 46.654 -6.169 14.108 ? ? ? H111 HEQ 64 
HEQ H121 1H12 H 0 0 N N N 43.783 -7.218 13.896 ? ? ? H121 HEQ 65 
HEQ H351 1H35 H 0 0 N N N 46.510 -6.302 10.423 ? ? ? H351 HEQ 66 
HEQ H352 2H35 H 0 0 N N N 46.754 -5.518 12.029 ? ? ? H352 HEQ 67 
HEQ H353 3H35 H 0 0 N N N 47.009 -7.226 11.889 ? ? ? H353 HEQ 68 
HEQ H141 1H14 H 0 0 N N N 42.904 -6.900 11.785 ? ? ? H141 HEQ 69 
HEQ H151 1H15 H 0 0 N N N 44.750 -6.136 9.295  ? ? ? H151 HEQ 70 
HEQ H161 1H16 H 0 0 N N N 41.810 -6.810 9.672  ? ? ? H161 HEQ 71 
HEQ H171 1H17 H 0 0 N N N 43.509 -5.624 7.261  ? ? ? H171 HEQ 72 
HEQ H361 1H36 H 0 0 N N N 39.179 -6.391 7.079  ? ? ? H361 HEQ 73 
HEQ H362 2H36 H 0 0 N N N 40.312 -7.496 7.956  ? ? ? H362 HEQ 74 
HEQ H363 3H36 H 0 0 N N N 39.972 -5.950 8.645  ? ? ? H363 HEQ 75 
HEQ H191 1H19 H 0 0 N N N 42.318 -4.789 5.465  ? ? ? H191 HEQ 76 
HEQ H201 1H20 H 0 0 N N N 39.345 -5.636 5.135  ? ? ? H201 HEQ 77 
HEQ H211 1H21 H 0 0 N N N 41.377 -3.666 3.651  ? ? ? H211 HEQ 78 
HEQ H371 1H37 H 0 0 N N N 37.822 -5.395 1.889  ? ? ? H371 HEQ 79 
HEQ H372 2H37 H 0 0 N N N 38.899 -6.379 2.979  ? ? ? H372 HEQ 80 
HEQ H373 3H37 H 0 0 N N N 37.933 -5.153 3.691  ? ? ? H373 HEQ 81 
HEQ H231 1H23 H 0 0 N N N 40.793 -3.044 1.266  ? ? ? H231 HEQ 82 
HEQ H242 2H24 H 0 0 N N N 38.007 -4.107 0.969  ? ? ? H242 HEQ 83 
HEQ H381 1H38 H 0 0 N N N 38.313 -4.784 -3.150 ? ? ? H381 HEQ 84 
HEQ H382 2H38 H 0 0 N N N 39.459 -4.878 -1.761 ? ? ? H382 HEQ 85 
HEQ H383 3H38 H 0 0 N N N 37.759 -4.995 -1.447 ? ? ? H383 HEQ 86 
HEQ H281 1H28 H 0 0 N N N 38.769 -0.093 -3.317 ? ? ? H281 HEQ 87 
HEQ H282 2H28 H 0 0 N N N 37.208 -0.087 -2.615 ? ? ? H282 HEQ 88 
HEQ H291 1H29 H 0 0 N N N 39.876 0.000  -1.307 ? ? ? H291 HEQ 89 
HEQ H292 2H29 H 0 0 N N N 38.450 0.851  -0.927 ? ? ? H292 HEQ 90 
HEQ H401 1H40 H 0 0 N N N 39.282 0.184  1.384  ? ? ? H401 HEQ 91 
HEQ H402 2H40 H 0 0 N N N 39.208 -1.585 1.950  ? ? ? H402 HEQ 92 
HEQ H403 3H40 H 0 0 N N N 40.462 -1.174 0.916  ? ? ? H403 HEQ 93 
HEQ H391 1H39 H 0 0 N N N 36.932 0.254  0.583  ? ? ? H391 HEQ 94 
HEQ H392 2H39 H 0 0 N N N 36.334 -1.108 -0.502 ? ? ? H392 HEQ 95 
HEQ H393 3H39 H 0 0 N N N 36.688 -1.493 1.110  ? ? ? H393 HEQ 96 
# 
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 
HEQ C32 C1   SING N N 1  
HEQ C32 H321 SING N N 2  
HEQ C32 H322 SING N N 3  
HEQ C32 H323 SING N N 4  
HEQ C1  C31  SING N N 5  
HEQ C1  C2   SING N N 6  
HEQ C1  C6   SING N N 7  
HEQ C31 H311 SING N N 8  
HEQ C31 H312 SING N N 9  
HEQ C31 H313 SING N N 10 
HEQ C2  C3   SING N N 11 
HEQ C2  HC21 SING N N 12 
HEQ C2  HC22 SING N N 13 
HEQ C3  O3   SING N N 14 
HEQ C3  C4   SING N N 15 
HEQ C3  HC31 SING N N 16 
HEQ O3  HO31 SING N N 17 
HEQ C4  C5   SING N N 18 
HEQ C4  HC41 SING N N 19 
HEQ C4  HC42 SING N N 20 
HEQ C5  C33  SING N N 21 
HEQ C5  C6   DOUB N N 22 
HEQ C33 H331 SING N N 23 
HEQ C33 H332 SING N N 24 
HEQ C33 H333 SING N N 25 
HEQ C6  C7   SING N N 26 
HEQ C7  C8   DOUB N E 27 
HEQ C7  HC71 SING N N 28 
HEQ C8  C9   SING N N 29 
HEQ C8  HC81 SING N N 30 
HEQ C9  C34  SING N N 31 
HEQ C9  C10  DOUB N E 32 
HEQ C34 H341 SING N N 33 
HEQ C34 H342 SING N N 34 
HEQ C34 H343 SING N N 35 
HEQ C10 C11  SING N N 36 
HEQ C10 H101 SING N N 37 
HEQ C11 C12  DOUB N E 38 
HEQ C11 H111 SING N N 39 
HEQ C12 C13  SING N N 40 
HEQ C12 H121 SING N N 41 
HEQ C13 C35  SING N N 42 
HEQ C13 C14  DOUB N E 43 
HEQ C35 H351 SING N N 44 
HEQ C35 H352 SING N N 45 
HEQ C35 H353 SING N N 46 
HEQ C14 C15  SING N N 47 
HEQ C14 H141 SING N N 48 
HEQ C15 C16  DOUB N E 49 
HEQ C15 H151 SING N N 50 
HEQ C16 C17  SING N N 51 
HEQ C16 H161 SING N N 52 
HEQ C17 C18  DOUB N E 53 
HEQ C17 H171 SING N N 54 
HEQ C18 C36  SING N N 55 
HEQ C18 C19  SING N N 56 
HEQ C36 H361 SING N N 57 
HEQ C36 H362 SING N N 58 
HEQ C36 H363 SING N N 59 
HEQ C19 C20  DOUB N E 60 
HEQ C19 H191 SING N N 61 
HEQ C20 C21  SING N N 62 
HEQ C20 H201 SING N N 63 
HEQ C21 C22  DOUB N E 64 
HEQ C21 H211 SING N N 65 
HEQ C22 C37  SING N N 66 
HEQ C22 C23  SING N N 67 
HEQ C37 H371 SING N N 68 
HEQ C37 H372 SING N N 69 
HEQ C37 H373 SING N N 70 
HEQ C23 C24  DOUB N E 71 
HEQ C23 H231 SING N N 72 
HEQ C24 C25  SING N N 73 
HEQ C24 H242 SING N N 74 
HEQ C25 C26  DOUB N N 75 
HEQ C25 C30  SING N N 76 
HEQ C26 C38  SING N N 77 
HEQ C26 C27  SING N N 78 
HEQ C38 H381 SING N N 79 
HEQ C38 H382 SING N N 80 
HEQ C38 H383 SING N N 81 
HEQ C27 O27  DOUB N N 82 
HEQ C27 C28  SING N N 83 
HEQ C28 C29  SING N N 84 
HEQ C28 H281 SING N N 85 
HEQ C28 H282 SING N N 86 
HEQ C29 C30  SING N N 87 
HEQ C29 H291 SING N N 88 
HEQ C29 H292 SING N N 89 
HEQ C30 C40  SING N N 90 
HEQ C30 C39  SING N N 91 
HEQ C40 H401 SING N N 92 
HEQ C40 H402 SING N N 93 
HEQ C40 H403 SING N N 94 
HEQ C39 H391 SING N N 95 
HEQ C39 H392 SING N N 96 
HEQ C39 H393 SING N N 97 
# 
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 
HEQ SMILES           ACDLabs              10.04 O=C2C(=C(\C=C\C(=C\C=C\C(=C\C=C\C=C(\C=C\C=C(\C=C\C1=C(CC(O)CC1(C)C)C)C)C)C)C)C(C)(C)CC2)C 
HEQ InChI            InChI                1.02b 
InChI=1/C40H54O2/c1-29(17-13-19-31(3)21-23-36-33(5)27-35(41)28-40(36,9)10)15-11-12-16-30(2)18-14-20-32(4)22-24-37-34(6)38(42)25-26-39(37,7)8/h11-24,35,41H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t35-/m0/s1 
HEQ InChIKey         InChI                1.02b ZRCXVNZZDQGBQT-YGHCRLPZBH 
HEQ SMILES_CANONICAL CACTVS               3.341 CC1=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(=O)CCC2(C)C)C(C)(C)C[C@@H](O)C1 
HEQ SMILES           CACTVS               3.341 CC1=C(C=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC2=C(C)C(=O)CCC2(C)C)C(C)(C)C[CH](O)C1 
HEQ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC1=C(C(C[C@H](C1)O)(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(=O)CCC2(C)C)C)\C)\C 
HEQ SMILES           "OpenEye OEToolkits" 1.5.0 CC1=C(C(CC(C1)O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2=C(C(=O)CCC2(C)C)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 
HEQ "SYSTEMATIC NAME" ACDLabs              10.04 "(3'S)-3'-hydroxy-beta,beta-caroten-4-one"                                                                                                                                                
HEQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4S)-4-hydroxy-2,6,6-trimethyl-1-cyclohexenyl]-3,7,12,16-tetramethyl-octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethyl-cyclohex-2-en-1-one 
# 
