data_VIT
# 
_chem_comp.id                                    VIT 
_chem_comp.name                                  "VITAMIN E" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C29 H50 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         2,5,7,8-TETRAMETHYL-2-(4,8,12-TRIMETHYLTRIDECYL)-6-CHROMANOL 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2000-08-02 
_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                        430.706 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     VIT 
_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        ? 
_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 
VIT C1   C1   C 0 1 N N N 13.989 40.257 18.509 1.444  0.541  6.013  C1   VIT 1  
VIT C2   C2   C 0 1 Y N N 16.267 28.826 26.206 -0.027 -0.374 -7.322 C2   VIT 2  
VIT C3   C3   C 0 1 Y N N 16.311 29.694 25.052 -0.624 -0.068 -6.109 C3   VIT 3  
VIT C4   C4   C 0 1 Y N N 15.674 29.295 23.829 0.149  0.314  -5.031 C4   VIT 4  
VIT C5   C5   C 0 1 Y N N 14.990 28.038 23.745 1.537  0.373  -5.177 C5   VIT 5  
VIT C6   C6   C 0 1 Y N N 14.941 27.166 24.895 2.130  0.065  -6.381 C6   VIT 6  
VIT C7   C7   C 0 1 Y N N 15.582 27.564 26.118 1.348  -0.308 -7.464 C7   VIT 7  
VIT C8   C8   C 0 1 N N N 16.948 29.230 27.543 -0.882 -0.781 -8.495 C8   VIT 8  
VIT O1   O1   O 0 1 N N N 15.719 30.148 22.677 -0.353 0.655  -3.821 O1   VIT 9  
VIT C9   C9   C 0 1 N N S 16.847 31.094 22.347 -1.613 0.035  -3.610 C9   VIT 10 
VIT C10  C10  C 0 1 N N N 17.041 31.095 25.068 -2.128 -0.169 -6.015 C10  VIT 11 
VIT C11  C11  C 0 1 N N N 17.192 31.901 23.701 -2.585 0.487  -4.708 C11  VIT 12 
VIT C12  C12  C 0 1 N N N 14.313 27.656 22.401 2.393  0.778  -4.005 C12  VIT 13 
VIT C13  C13  C 0 1 N N N 14.207 25.793 24.837 3.629  0.135  -6.523 C13  VIT 14 
VIT O2   O2   O 0 1 N N N 15.518 26.698 27.211 1.928  -0.608 -8.657 O2   VIT 15 
VIT C14  C14  C 0 1 N N N 18.231 30.874 22.472 -1.450 -1.485 -3.664 C14  VIT 16 
VIT C15  C15  C 0 1 N N N 16.283 31.482 21.268 -2.161 0.442  -2.241 C15  VIT 17 
VIT C16  C16  C 0 1 N N N 16.711 33.001 21.124 -1.188 -0.004 -1.148 C16  VIT 18 
VIT C17  C17  C 0 1 N N N 15.857 33.783 20.060 -1.736 0.402  0.220  C17  VIT 19 
VIT C18  C18  C 0 1 N N S 16.129 35.298 19.786 -0.763 -0.044 1.313  C18  VIT 20 
VIT C19  C19  C 0 1 N N N 16.456 35.527 18.299 0.595  0.621  1.089  C19  VIT 21 
VIT C20  C20  C 0 1 N N N 14.877 36.145 20.185 -1.312 0.362  2.682  C20  VIT 22 
VIT C21  C21  C 0 1 N N N 14.975 37.666 19.888 -0.338 -0.084 3.775  C21  VIT 23 
VIT C22  C22  C 0 1 N N N 13.707 38.443 20.289 -0.887 0.322  5.144  C22  VIT 24 
VIT C23  C23  C 0 1 N N S 13.784 40.012 19.987 0.085  -0.124 6.236  C23  VIT 25 
VIT C24  C24  C 0 1 N N N 12.464 40.698 20.431 -0.462 0.282  7.605  C24  VIT 26 
VIT C25  C25  C 0 1 N N N 12.476 42.222 20.176 0.510  -0.164 8.698  C25  VIT 27 
VIT C26  C26  C 0 1 N N N 11.165 42.809 20.629 -0.037 0.242  10.067 C26  VIT 28 
VIT C27  C27  C 0 1 N N N 11.121 44.341 20.396 0.935  -0.204 11.160 C27  VIT 29 
VIT C28  C28  C 0 1 N N N 11.282 44.674 18.893 0.386  0.202  12.529 C28  VIT 30 
VIT C29  C29  C 0 1 N N N 9.771  44.894 20.885 1.097  -1.725 11.107 C29  VIT 31 
VIT HC11 1HC1 H 0 0 N N N 14.042 41.350 18.298 1.329  1.624  6.050  HC11 VIT 32 
VIT HC12 2HC1 H 0 0 N N N 14.882 39.715 18.118 2.138  0.222  6.791  HC12 VIT 33 
VIT HC13 3HC1 H 0 0 N N N 13.207 39.754 17.893 1.835  0.251  5.037  HC13 VIT 34 
VIT HC81 1HC8 H 0 0 N N N 16.914 28.560 28.433 -1.164 0.104  -9.064 HC81 VIT 35 
VIT HC82 2HC8 H 0 0 N N N 18.016 29.465 27.328 -0.319 -1.460 -9.136 HC82 VIT 36 
VIT HC83 3HC8 H 0 0 N N N 16.550 30.226 27.845 -1.780 -1.282 -8.134 HC83 VIT 37 
VIT H101 1H10 H 0 0 N N N 16.543 31.751 25.819 -2.425 -1.218 -6.021 H101 VIT 38 
VIT H102 2H10 H 0 0 N N N 18.050 30.969 25.524 -2.583 0.345  -6.862 H102 VIT 39 
VIT H111 1H11 H 0 0 N N N 18.218 32.330 23.630 -3.597 0.163  -4.463 H111 VIT 40 
VIT H112 2H11 H 0 0 N N N 16.583 32.834 23.746 -2.555 1.572  -4.807 H112 VIT 41 
VIT H121 1H12 H 0 0 N N N 13.781 26.678 22.335 2.528  1.860  -4.010 H121 VIT 42 
VIT H122 2H12 H 0 0 N N N 13.613 28.471 22.102 1.907  0.476  -3.078 H122 VIT 43 
VIT H123 3H12 H 0 0 N N N 15.069 27.713 21.583 3.366  0.291  -4.080 H123 VIT 44 
VIT H131 1H13 H 0 0 N N N 14.169 25.119 25.725 3.917  1.136  -6.844 H131 VIT 45 
VIT H132 2H13 H 0 0 N N N 13.160 25.975 24.498 4.096  -0.086 -5.563 H132 VIT 46 
VIT H133 3H13 H 0 0 N N N 14.627 25.213 23.982 3.958  -0.592 -7.264 H133 VIT 47 
VIT HO21 1HO2 H 0 0 N N N 15.065 25.864 27.152 1.978  0.217  -9.158 HO21 VIT 48 
VIT H141 1H14 H 0 0 N N N 19.064 31.573 22.228 -1.059 -1.773 -4.640 H141 VIT 49 
VIT H142 2H14 H 0 0 N N N 18.393 30.570 23.532 -0.756 -1.804 -2.886 H142 VIT 50 
VIT H143 3H14 H 0 0 N N N 18.441 29.942 21.896 -2.418 -1.960 -3.506 H143 VIT 51 
VIT H151 1H15 H 0 0 N N N 16.522 30.854 20.377 -3.129 -0.032 -2.081 H151 VIT 52 
VIT H152 2H15 H 0 0 N N N 15.180 31.314 21.244 -2.277 1.525  -2.203 H152 VIT 53 
VIT H161 1H16 H 0 0 N N N 16.684 33.517 22.112 -0.220 0.469  -1.307 H161 VIT 54 
VIT H162 2H16 H 0 0 N N N 17.800 33.088 20.901 -1.072 -1.088 -1.186 H162 VIT 55 
VIT H171 1H17 H 0 0 N N N 15.918 33.235 19.090 -2.705 -0.072 0.379  H171 VIT 56 
VIT H172 2H17 H 0 0 N N N 14.779 33.662 20.318 -1.852 1.485  0.258  H172 VIT 57 
VIT H18  H18  H 0 1 N N N 17.003 35.617 20.399 -0.648 -1.128 1.275  H18  VIT 58 
VIT H191 1H19 H 0 0 N N N 16.650 36.607 18.103 0.479  1.704  1.127  H191 VIT 59 
VIT H192 2H19 H 0 0 N N N 17.301 34.885 17.957 1.288  0.302  1.868  H192 VIT 60 
VIT H193 3H19 H 0 0 N N N 15.659 35.121 17.632 0.986  0.331  0.114  H193 VIT 61 
VIT H201 1H20 H 0 0 N N N 13.962 35.721 19.708 -2.280 -0.112 2.841  H201 VIT 62 
VIT H202 2H20 H 0 0 N N N 14.633 35.981 21.260 -1.427 1.445  2.719  H202 VIT 63 
VIT H211 1H21 H 0 0 N N N 15.879 38.107 20.367 0.629  0.389  3.615  H211 VIT 64 
VIT H212 2H21 H 0 0 N N N 15.229 37.846 18.817 -0.223 -1.167 3.737  H212 VIT 65 
VIT H221 1H22 H 0 0 N N N 12.805 37.995 19.809 -1.855 -0.152 5.303  H221 VIT 66 
VIT H222 2H22 H 0 0 N N N 13.459 38.262 21.361 -1.002 1.405  5.181  H222 VIT 67 
VIT H23  H23  H 0 1 N N N 14.644 40.437 20.554 0.201  -1.207 6.199  H23  VIT 68 
VIT H241 1H24 H 0 0 N N N 11.580 40.217 19.950 -1.430 -0.191 7.765  H241 VIT 69 
VIT H242 2H24 H 0 0 N N N 12.232 40.471 21.497 -0.578 1.365  7.643  H242 VIT 70 
VIT H251 1H25 H 0 0 N N N 13.351 42.724 20.650 1.478  0.309  8.539  H251 VIT 71 
VIT H252 2H25 H 0 0 N N N 12.707 42.472 19.114 0.626  -1.247 8.661  H252 VIT 72 
VIT H261 1H26 H 0 0 N N N 10.299 42.297 20.146 -1.006 -0.231 10.227 H261 VIT 73 
VIT H262 2H26 H 0 0 N N N 10.947 42.550 21.691 -0.153 1.325  10.105 H262 VIT 74 
VIT H27  H27  H 0 1 N N N 11.960 44.807 20.962 1.903  0.269  11.001 H27  VIT 75 
VIT H281 1H28 H 0 0 N N N 11.250 45.775 18.725 1.080  -0.115 13.308 H281 VIT 76 
VIT H282 2H28 H 0 0 N N N 12.205 44.218 18.466 0.271  1.285  12.567 H282 VIT 77 
VIT H283 3H28 H 0 0 N N N 10.527 44.140 18.269 -0.581 -0.271 12.688 H283 VIT 78 
VIT H291 1H29 H 0 0 N N N 9.739  45.995 20.717 0.129  -2.199 11.267 H291 VIT 79 
VIT H292 2H29 H 0 0 N N N 8.905  44.370 20.415 1.488  -2.015 10.132 H292 VIT 80 
VIT H293 3H29 H 0 0 N N N 9.563  44.622 21.946 1.790  -2.043 11.886 H293 VIT 81 
# 
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 
VIT C1  C23  SING N N 1  
VIT C1  HC11 SING N N 2  
VIT C1  HC12 SING N N 3  
VIT C1  HC13 SING N N 4  
VIT C2  C3   DOUB Y N 5  
VIT C2  C7   SING Y N 6  
VIT C2  C8   SING N N 7  
VIT C3  C4   SING Y N 8  
VIT C3  C10  SING N N 9  
VIT C4  C5   DOUB Y N 10 
VIT C4  O1   SING N N 11 
VIT C5  C6   SING Y N 12 
VIT C5  C12  SING N N 13 
VIT C6  C7   DOUB Y N 14 
VIT C6  C13  SING N N 15 
VIT C7  O2   SING N N 16 
VIT C8  HC81 SING N N 17 
VIT C8  HC82 SING N N 18 
VIT C8  HC83 SING N N 19 
VIT O1  C9   SING N N 20 
VIT C9  C11  SING N N 21 
VIT C9  C14  SING N N 22 
VIT C9  C15  SING N N 23 
VIT C10 C11  SING N N 24 
VIT C10 H101 SING N N 25 
VIT C10 H102 SING N N 26 
VIT C11 H111 SING N N 27 
VIT C11 H112 SING N N 28 
VIT C12 H121 SING N N 29 
VIT C12 H122 SING N N 30 
VIT C12 H123 SING N N 31 
VIT C13 H131 SING N N 32 
VIT C13 H132 SING N N 33 
VIT C13 H133 SING N N 34 
VIT O2  HO21 SING N N 35 
VIT C14 H141 SING N N 36 
VIT C14 H142 SING N N 37 
VIT C14 H143 SING N N 38 
VIT C15 C16  SING N N 39 
VIT C15 H151 SING N N 40 
VIT C15 H152 SING N N 41 
VIT C16 C17  SING N N 42 
VIT C16 H161 SING N N 43 
VIT C16 H162 SING N N 44 
VIT C17 C18  SING N N 45 
VIT C17 H171 SING N N 46 
VIT C17 H172 SING N N 47 
VIT C18 C19  SING N N 48 
VIT C18 C20  SING N N 49 
VIT C18 H18  SING N N 50 
VIT C19 H191 SING N N 51 
VIT C19 H192 SING N N 52 
VIT C19 H193 SING N N 53 
VIT C20 C21  SING N N 54 
VIT C20 H201 SING N N 55 
VIT C20 H202 SING N N 56 
VIT C21 C22  SING N N 57 
VIT C21 H211 SING N N 58 
VIT C21 H212 SING N N 59 
VIT C22 C23  SING N N 60 
VIT C22 H221 SING N N 61 
VIT C22 H222 SING N N 62 
VIT C23 C24  SING N N 63 
VIT C23 H23  SING N N 64 
VIT C24 C25  SING N N 65 
VIT C24 H241 SING N N 66 
VIT C24 H242 SING N N 67 
VIT C25 C26  SING N N 68 
VIT C25 H251 SING N N 69 
VIT C25 H252 SING N N 70 
VIT C26 C27  SING N N 71 
VIT C26 H261 SING N N 72 
VIT C26 H262 SING N N 73 
VIT C27 C28  SING N N 74 
VIT C27 C29  SING N N 75 
VIT C27 H27  SING N N 76 
VIT C28 H281 SING N N 77 
VIT C28 H282 SING N N 78 
VIT C28 H283 SING N N 79 
VIT C29 H291 SING N N 80 
VIT C29 H292 SING N N 81 
VIT 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 
VIT SMILES           ACDLabs              10.04 Oc2c(c(c1OC(CCc1c2C)(C)CCCC(C)CCCC(C)CCCC(C)C)C)C                                                                                                      
VIT InChI            InChI                1.02b InChI=1/C29H50O2/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(30)23(5)24(6)28(26)31-29/h20-22,30H,9-19H2,1-8H3/t21-,22-,29-/m0/s1 
VIT InChIKey         InChI                1.02b GVJHHUAWPYXKBD-SYZUXVNWBY                                                                                                                              
VIT SMILES_CANONICAL CACTVS               3.341 CC(C)CCC[C@H](C)CCC[C@H](C)CCC[C@@]1(C)CCc2c(C)c(O)c(C)c(C)c2O1                                                                                        
VIT SMILES           CACTVS               3.341 CC(C)CCC[CH](C)CCC[CH](C)CCC[C]1(C)CCc2c(C)c(O)c(C)c(C)c2O1                                                                                            
VIT SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cc1c(c2c(c(c1O)C)CC[C@](O2)(C)CCC[C@@H](C)CCC[C@@H](C)CCCC(C)C)C                                                                                       
VIT SMILES           "OpenEye OEToolkits" 1.5.0 Cc1c(c2c(c(c1O)C)CCC(O2)(C)CCCC(C)CCCC(C)CCCC(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 
VIT "SYSTEMATIC NAME" ACDLabs              10.04 (2S)-2,5,7,8-tetramethyl-2-[(4S,8S)-4,8,12-trimethyltridecyl]-3,4-dihydro-2H-chromen-6-ol 
VIT "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2S)-2,5,7,8-tetramethyl-2-[(4S,8S)-4,8,12-trimethyltridecyl]chroman-6-ol                 
# 
