data_VTQ
# 
_chem_comp.id                                    VTQ 
_chem_comp.name                                  RRR-ALPHA-TOCOPHERYLQUINONE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C29 H50 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2003-08-08 
_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                        446.706 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     VTQ 
_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        1OLM 
_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 
VTQ O3   O3   O 0 1 N N N -12.362 26.225 29.138 1.373  1.519  -2.552  O3   VTQ 1  
VTQ C9   C9   C 0 1 N N R -12.070 24.851 28.845 0.069  0.941  -2.639  C9   VTQ 2  
VTQ C14  C14  C 0 1 N N N -12.720 23.928 29.869 -0.984 2.048  -2.578  C14  VTQ 3  
VTQ C11  C11  C 0 1 N N N -12.636 24.551 27.472 -0.064 0.181  -3.961  C11  VTQ 4  
VTQ C10  C10  C 0 1 N N N -11.902 25.333 26.391 0.144  1.149  -5.128  C10  VTQ 5  
VTQ C3   C3   C 0 1 N N N -12.881 25.392 25.250 0.012  0.401  -6.430  C3   VTQ 6  
VTQ C2   C2   C 0 1 N N N -12.614 24.803 24.021 -1.184 0.295  -7.024  C2   VTQ 7  
VTQ C8   C8   C 0 1 N N N -11.307 24.081 23.787 -2.398 0.924  -6.390  C8   VTQ 8  
VTQ C4   C4   C 0 1 N N N -14.079 26.052 25.471 1.203  -0.209 -7.054  C4   VTQ 9  
VTQ O1   O1   O 0 1 N N N -14.291 26.565 26.571 2.287  -0.113 -6.516  O1   VTQ 10 
VTQ C5   C5   C 0 1 N N N -15.025 26.138 24.465 1.073  -0.946 -8.328  C5   VTQ 11 
VTQ C12  C12  C 0 1 N N N -16.318 26.868 24.733 2.287  -1.574 -8.962  C12  VTQ 12 
VTQ C6   C6   C 0 1 N N N -14.765 25.555 23.223 -0.123 -1.051 -8.922  C6   VTQ 13 
VTQ C13  C13  C 0 1 N N N -15.790 25.641 22.114 -0.254 -1.799 -10.224 C13  VTQ 14 
VTQ C7   C7   C 0 1 N N N -13.562 24.889 23.002 -1.313 -0.436 -8.300  C7   VTQ 15 
VTQ O2   O2   O 0 1 N N N -13.339 24.376 21.904 -2.397 -0.532 -8.838  O2   VTQ 16 
VTQ C15  C15  C 0 1 N N N -10.561 24.602 28.854 -0.138 -0.026 -1.472  C15  VTQ 17 
VTQ C16  C16  C 0 1 N N N -10.236 23.116 28.974 -0.005 0.732  -0.151  C16  VTQ 18 
VTQ C17  C17  C 0 1 N N N -8.729  22.890 29.036 -0.213 -0.234 1.015   C17  VTQ 19 
VTQ C18  C18  C 0 1 N N R -8.391  21.427 29.295 -0.079 0.524  2.337   C18  VTQ 20 
VTQ C19  C19  C 0 1 N N N -6.908  21.210 29.555 1.316  1.143  2.431   C19  VTQ 21 
VTQ C20  C20  C 0 1 N N N -8.812  20.610 28.087 -0.287 -0.442 3.504   C20  VTQ 22 
VTQ C21  C21  C 0 1 N N N -8.031  19.303 28.056 -0.154 0.316  4.826   C21  VTQ 23 
VTQ C22  C22  C 0 1 N N N -8.632  18.508 26.892 -0.362 -0.651 5.993   C22  VTQ 24 
VTQ C23  C23  C 0 1 N N R -7.978  17.140 26.820 -0.228 0.108  7.314   C23  VTQ 25 
VTQ C1   C1   C 0 1 N N N -6.514  17.339 26.431 1.167  0.727  7.408   C1   VTQ 26 
VTQ C24  C24  C 0 1 N N N -8.738  16.204 25.867 -0.436 -0.859 8.481   C24  VTQ 27 
VTQ C25  C25  C 0 1 N N N -9.349  16.847 24.632 -0.303 -0.100 9.803   C25  VTQ 28 
VTQ C26  C26  C 0 1 N N N -10.285 15.857 23.954 -0.511 -1.067 10.970  C26  VTQ 29 
VTQ C27  C27  C 0 1 N N N -10.069 15.780 22.458 -0.377 -0.308 12.292  C27  VTQ 30 
VTQ C28  C28  C 0 1 N N N -9.960  14.320 22.031 -0.585 -1.275 13.459  C28  VTQ 31 
VTQ C29  C29  C 0 1 N N N -11.182 16.470 21.685 1.018  0.310  12.385  C29  VTQ 32 
VTQ H3   H3   H 0 1 N N N -13.343 26.356 29.166 2.006  0.789  -2.594  H3   VTQ 33 
VTQ H141 1H14 H 0 0 N N N -13.814 24.002 29.787 -1.979 1.607  -2.645  H141 VTQ 34 
VTQ H142 2H14 H 0 0 N N N -12.407 22.891 29.678 -0.889 2.589  -1.637  H142 VTQ 35 
VTQ H143 3H14 H 0 0 N N N -12.407 24.225 30.881 -0.836 2.737  -3.410  H143 VTQ 36 
VTQ H111 1H11 H 0 0 N N N -12.533 23.475 27.269 0.686  -0.606 -4.005  H111 VTQ 37 
VTQ H112 2H11 H 0 0 N N N -13.695 24.849 27.459 -1.058 -0.259 -4.028  H112 VTQ 38 
VTQ H101 1H10 H 0 0 N N N -11.652 26.345 26.743 -0.607 1.938  -5.084  H101 VTQ 39 
VTQ H102 2H10 H 0 0 N N N -10.949 24.864 26.105 1.138  1.590  -5.061  H102 VTQ 40 
VTQ H8C1 1H8C H 0 0 N N N -11.477 22.995 23.817 -3.272 0.735  -7.012  H8C1 VTQ 41 
VTQ H8C2 2H8C H 0 0 N N N -10.904 24.361 22.802 -2.556 0.494  -5.401  H8C2 VTQ 42 
VTQ H8C3 3H8C H 0 0 N N N -10.588 24.361 24.571 -2.244 1.999  -6.297  H8C3 VTQ 43 
VTQ H121 1H12 H 0 0 N N N -17.124 26.138 24.900 3.161  -1.385 -8.339  H121 VTQ 44 
VTQ H122 2H12 H 0 0 N N N -16.204 27.499 25.627 2.133  -2.649 -9.055  H122 VTQ 45 
VTQ H123 3H12 H 0 0 N N N -16.569 27.499 23.868 2.445  -1.143 -9.951  H123 VTQ 46 
VTQ H131 1H13 H 0 0 N N N -16.079 24.627 21.802 -1.294 -1.779 -10.551 H131 VTQ 47 
VTQ H132 2H13 H 0 0 N N N -16.678 26.180 22.476 0.372  -1.326 -10.979 H132 VTQ 48 
VTQ H133 3H13 H 0 0 N N N -15.358 26.179 21.257 0.061  -2.832 -10.083 H133 VTQ 49 
VTQ H151 1H15 H 0 0 N N N -10.130 24.987 27.918 0.612  -0.815 -1.516  H151 VTQ 50 
VTQ H152 2H15 H 0 0 N N N -10.133 25.119 29.726 -1.133 -0.467 -1.539  H152 VTQ 51 
VTQ H161 1H16 H 0 0 N N N -10.697 22.720 29.891 -0.756 1.521  -0.107  H161 VTQ 52 
VTQ H162 2H16 H 0 0 N N N -10.632 22.598 28.088 0.989  1.173  -0.084  H162 VTQ 53 
VTQ H171 1H17 H 0 0 N N N -8.283  23.195 28.078 0.537  -1.023 0.972   H171 VTQ 54 
VTQ H172 2H17 H 0 0 N N N -8.325  23.488 29.866 -1.207 -0.675 0.949   H172 VTQ 55 
VTQ H18  H18  H 0 1 N N N -8.932  21.110 30.199 -0.830 1.313  2.381   H18  VTQ 56 
VTQ H191 1H19 H 0 0 N N N -6.696  20.131 29.592 2.067  0.354  2.387   H191 VTQ 57 
VTQ H192 2H19 H 0 0 N N N -6.323  21.671 28.746 1.464  1.832  1.599   H192 VTQ 58 
VTQ H193 3H19 H 0 0 N N N -6.633  21.671 30.515 1.411  1.684  3.372   H193 VTQ 59 
VTQ H201 1H20 H 0 0 N N N -9.888  20.392 28.150 0.463  -1.231 3.461   H201 VTQ 60 
VTQ H202 2H20 H 0 0 N N N -8.605  21.181 27.170 -1.282 -0.883 3.437   H202 VTQ 61 
VTQ H211 1H21 H 0 0 N N N -6.962  19.496 27.881 -0.904 1.105  4.869   H211 VTQ 62 
VTQ H212 2H21 H 0 0 N N N -8.102  18.757 29.008 0.840  0.757  4.892   H212 VTQ 63 
VTQ H221 1H22 H 0 0 N N N -9.714  18.389 27.050 0.388  -1.439 5.949   H221 VTQ 64 
VTQ H222 2H22 H 0 0 N N N -8.455  19.048 25.950 -1.356 -1.092 5.926   H222 VTQ 65 
VTQ H23  H23  H 0 1 N N N -8.017  16.640 27.799 -0.979 0.896  7.358   H23  VTQ 66 
VTQ H1C1 1H1C H 0 0 N N N -6.032  16.359 26.303 1.918  -0.061 7.365   H1C1 VTQ 67 
VTQ H1C2 2H1C H 0 0 N N N -6.459  17.901 25.487 1.315  1.416  6.577   H1C2 VTQ 68 
VTQ H1C3 3H1C H 0 0 N N N -5.997  17.901 27.223 1.262  1.267  8.350   H1C3 VTQ 69 
VTQ H241 1H24 H 0 0 N N N -8.035  15.429 25.528 0.314  -1.648 8.438   H241 VTQ 70 
VTQ H242 2H24 H 0 0 N N N -9.590  15.823 26.449 -1.431 -1.300 8.415   H242 VTQ 71 
VTQ H251 1H25 H 0 0 N N N -9.915  17.743 24.927 -1.053 0.688  9.847   H251 VTQ 72 
VTQ H252 2H25 H 0 0 N N N -8.549  17.132 23.933 0.691  0.340  9.870   H252 VTQ 73 
VTQ H261 1H26 H 0 0 N N N -10.115 14.860 24.386 0.239  -1.856 10.927  H261 VTQ 74 
VTQ H262 2H26 H 0 0 N N N -11.315 16.204 24.124 -1.505 -1.508 10.903  H262 VTQ 75 
VTQ H27  H27  H 0 1 N N N -9.133  16.308 22.225 -1.128 0.480  12.335  H27  VTQ 76 
VTQ H281 1H28 H 0 0 N N N -10.968 13.897 21.907 -0.490 -0.735 14.400  H281 VTQ 77 
VTQ H282 2H28 H 0 0 N N N -9.417  14.257 21.077 -1.580 -1.716 13.392  H282 VTQ 78 
VTQ H283 3H28 H 0 0 N N N -9.417  13.753 22.801 0.165  -2.064 13.415  H283 VTQ 79 
VTQ H291 1H29 H 0 0 N N N -11.837 15.713 21.230 1.769  -0.478 12.342  H291 VTQ 80 
VTQ H292 2H29 H 0 0 N N N -11.769 17.098 22.371 1.166  0.999  11.554  H292 VTQ 81 
VTQ H293 3H29 H 0 0 N N N -10.745 17.098 20.895 1.113  0.851  13.327  H293 VTQ 82 
# 
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 
VTQ O3  C9   SING N N 1  
VTQ O3  H3   SING N N 2  
VTQ C9  C14  SING N N 3  
VTQ C9  C11  SING N N 4  
VTQ C9  C15  SING N N 5  
VTQ C14 H141 SING N N 6  
VTQ C14 H142 SING N N 7  
VTQ C14 H143 SING N N 8  
VTQ C11 C10  SING N N 9  
VTQ C11 H111 SING N N 10 
VTQ C11 H112 SING N N 11 
VTQ C10 C3   SING N N 12 
VTQ C10 H101 SING N N 13 
VTQ C10 H102 SING N N 14 
VTQ C3  C2   DOUB N N 15 
VTQ C3  C4   SING N N 16 
VTQ C2  C8   SING N N 17 
VTQ C2  C7   SING N N 18 
VTQ C8  H8C1 SING N N 19 
VTQ C8  H8C2 SING N N 20 
VTQ C8  H8C3 SING N N 21 
VTQ C4  O1   DOUB N N 22 
VTQ C4  C5   SING N N 23 
VTQ C5  C12  SING N N 24 
VTQ C5  C6   DOUB N N 25 
VTQ C12 H121 SING N N 26 
VTQ C12 H122 SING N N 27 
VTQ C12 H123 SING N N 28 
VTQ C6  C13  SING N N 29 
VTQ C6  C7   SING N N 30 
VTQ C13 H131 SING N N 31 
VTQ C13 H132 SING N N 32 
VTQ C13 H133 SING N N 33 
VTQ C7  O2   DOUB N N 34 
VTQ C15 C16  SING N N 35 
VTQ C15 H151 SING N N 36 
VTQ C15 H152 SING N N 37 
VTQ C16 C17  SING N N 38 
VTQ C16 H161 SING N N 39 
VTQ C16 H162 SING N N 40 
VTQ C17 C18  SING N N 41 
VTQ C17 H171 SING N N 42 
VTQ C17 H172 SING N N 43 
VTQ C18 C19  SING N N 44 
VTQ C18 C20  SING N N 45 
VTQ C18 H18  SING N N 46 
VTQ C19 H191 SING N N 47 
VTQ C19 H192 SING N N 48 
VTQ C19 H193 SING N N 49 
VTQ C20 C21  SING N N 50 
VTQ C20 H201 SING N N 51 
VTQ C20 H202 SING N N 52 
VTQ C21 C22  SING N N 53 
VTQ C21 H211 SING N N 54 
VTQ C21 H212 SING N N 55 
VTQ C22 C23  SING N N 56 
VTQ C22 H221 SING N N 57 
VTQ C22 H222 SING N N 58 
VTQ C23 C1   SING N N 59 
VTQ C23 C24  SING N N 60 
VTQ C23 H23  SING N N 61 
VTQ C1  H1C1 SING N N 62 
VTQ C1  H1C2 SING N N 63 
VTQ C1  H1C3 SING N N 64 
VTQ C24 C25  SING N N 65 
VTQ C24 H241 SING N N 66 
VTQ C24 H242 SING N N 67 
VTQ C25 C26  SING N N 68 
VTQ C25 H251 SING N N 69 
VTQ C25 H252 SING N N 70 
VTQ C26 C27  SING N N 71 
VTQ C26 H261 SING N N 72 
VTQ C26 H262 SING N N 73 
VTQ C27 C28  SING N N 74 
VTQ C27 C29  SING N N 75 
VTQ C27 H27  SING N N 76 
VTQ C28 H281 SING N N 77 
VTQ C28 H282 SING N N 78 
VTQ C28 H283 SING N N 79 
VTQ C29 H291 SING N N 80 
VTQ C29 H292 SING N N 81 
VTQ C29 H293 SING N N 82 
# 
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 
VTQ SMILES           ACDLabs              10.04 O=C1C(=C(C(=O)C(=C1CCC(O)(C)CCCC(C)CCCC(C)CCCC(C)C)C)C)C                                                                                               
VTQ InChI            InChI                1.02b InChI=1/C29H50O3/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8,32)19-17-26-25(7)27(30)23(5)24(6)28(26)31/h20-22,32H,9-19H2,1-8H3/t21-,22-,29-/m1/s1 
VTQ InChIKey         InChI                1.02b LTVDFSLWFKLJDQ-IEOSBIPEBC                                                                                                                              
VTQ SMILES_CANONICAL CACTVS               3.341 CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@](C)(O)CCC1=C(C)C(=O)C(=C(C)C1=O)C                                                                                 
VTQ SMILES           CACTVS               3.341 CC(C)CCC[CH](C)CCC[CH](C)CCC[C](C)(O)CCC1=C(C)C(=O)C(=C(C)C1=O)C                                                                                       
VTQ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC1=C(C(=O)C(=C(C1=O)C)CC[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O)C                                                                                   
VTQ SMILES           "OpenEye OEToolkits" 1.5.0 CC1=C(C(=O)C(=C(C1=O)C)CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O)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 
VTQ "SYSTEMATIC NAME" ACDLabs              10.04 2-[(3R,7R,11R)-3-hydroxy-3,7,11,15-tetramethylhexadecyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione   
VTQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 2-[(3R,7R,11R)-3-hydroxy-3,7,11,15-tetramethyl-hexadecyl]-3,5,6-trimethyl-cyclohexa-2,5-diene-1,4-dione 
# 
