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 2011-06-04 _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 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" VTQ InChI InChI 1.03 "InChI=1S/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 1.03 LTVDFSLWFKLJDQ-IEOSBIPESA-N # 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" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site VTQ "Create component" 2003-08-08 RCSB VTQ "Modify descriptor" 2011-06-04 RCSB #