data_VIV
# 
_chem_comp.id                                    VIV 
_chem_comp.name                                  "(2R)-2,5,7,8-TETRAMETHYL-2-[(4R,8R)-4,8,12-TRIMETHYLTRIDECYL]CHROMAN-6-OL" 
_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                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2003-11-04 
_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                        430.706 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     VIV 
_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        1R5L 
_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 
VIV O1   O1   O 0 1 N N N -0.993 63.906 13.471 -3.896 -0.321 -0.749 O1   VIV 1  
VIV O2   O2   O 0 1 N N N 3.165  67.520 13.255 -8.728 1.755  0.844  O2   VIV 2  
VIV C1   C1   C 0 1 N N N -0.121 54.969 12.816 6.175  1.487  -0.550 C1   VIV 3  
VIV C2   C2   C 0 1 Y N N 2.396  65.320 13.744 -7.321 -0.140 0.541  C2   VIV 4  
VIV C3   C3   C 0 1 Y N N 1.350  64.383 13.820 -6.107 -0.685 0.153  C3   VIV 5  
VIV C4   C4   C 0 1 Y N N 0.072  64.795 13.448 -5.101 0.132  -0.324 C4   VIV 6  
VIV C5   C5   C 0 1 Y N N -0.224 66.093 13.031 -5.319 1.509  -0.396 C5   VIV 7  
VIV C6   C6   C 0 1 Y N N 0.832  67.035 12.953 -6.524 2.051  -0.007 C6   VIV 8  
VIV C7   C7   C 0 1 Y N N 2.121  66.616 13.308 -7.535 1.226  0.462  C7   VIV 9  
VIV C8   C8   C 0 1 N N N 3.819  64.959 14.138 -8.416 -1.041 1.052  C8   VIV 10 
VIV C9   C9   C 0 1 N N R -0.725 62.483 13.456 -3.577 -1.555 -0.125 C9   VIV 11 
VIV C10  C10  C 0 1 N N N 1.577  62.929 14.305 -5.932 -2.180 0.273  C10  VIV 12 
VIV C11  C11  C 0 1 N N N 0.266  62.186 14.566 -4.657 -2.588 -0.474 C11  VIV 13 
VIV C12  C12  C 0 1 N N N -1.665 66.467 12.680 -4.224 2.412  -0.905 C12  VIV 14 
VIV C13  C13  C 0 1 N N N 0.560  68.446 12.493 -6.743 3.540  -0.091 C13  VIV 15 
VIV C14  C14  C 0 1 N N N -0.206 62.073 12.052 -3.524 -1.363 1.392  C14  VIV 16 
VIV C15  C15  C 0 1 N N N -2.092 61.803 13.701 -2.218 -2.046 -0.627 C15  VIV 17 
VIV C16  C16  C 0 1 N N N -2.004 60.266 13.839 -1.126 -1.075 -0.173 C16  VIV 18 
VIV C17  C17  C 0 1 N N N -3.433 59.686 14.017 0.234  -1.566 -0.675 C17  VIV 19 
VIV C18  C18  C 0 1 N N R -3.453 58.169 14.038 1.326  -0.595 -0.222 C18  VIV 20 
VIV C19  C19  C 0 1 N N N -4.892 57.699 13.944 1.112  0.763  -0.894 C19  VIV 21 
VIV C20  C20  C 0 1 N N N -2.762 57.680 15.325 2.696  -1.149 -0.615 C20  VIV 22 
VIV C21  C21  C 0 1 N N N -2.569 56.193 15.487 3.793  -0.242 -0.054 C21  VIV 23 
VIV C22  C22  C 0 1 N N N -1.898 55.474 14.398 5.164  -0.796 -0.447 C22  VIV 24 
VIV C23  C23  C 0 1 N N R -0.457 55.829 13.999 6.261  0.111  0.114  C23  VIV 25 
VIV C24  C24  C 0 1 N N N 0.558  55.691 15.144 7.631  -0.508 -0.172 C24  VIV 26 
VIV C25  C25  C 0 1 N N N 1.983  56.188 14.696 8.720  0.333  0.497  C25  VIV 27 
VIV C26  C26  C 0 1 N N N 1.994  57.505 13.884 10.090 -0.287 0.211  C26  VIV 28 
VIV C27  C27  C 0 1 N N N 3.344  58.066 13.486 11.179 0.554  0.879  C27  VIV 29 
VIV C28  C28  C 0 1 N N N 3.855  57.344 12.228 12.535 -0.131 0.700  C28  VIV 30 
VIV C29  C29  C 0 1 N N N 3.246  59.527 13.275 11.220 1.941  0.235  C29  VIV 31 
VIV HO21 1HO2 H 0 0 N N N 2.978  68.403 12.958 -8.654 1.963  1.785  HO21 VIV 32 
VIV HC11 1HC1 H 0 0 N N N -0.849 55.067 11.977 5.199  1.928  -0.346 HC11 VIV 33 
VIV HC12 2HC1 H 0 0 N N N 0.925  55.227 12.527 6.956  2.133  -0.150 HC12 VIV 34 
VIV HC13 3HC1 H 0 0 N N N -0.272 53.880 13.004 6.308  1.379  -1.626 HC13 VIV 35 
VIV HC81 1HC8 H 0 0 N N N 4.120  64.061 13.549 -8.325 -1.147 2.133  HC81 VIV 36 
VIV HC82 2HC8 H 0 0 N N N 4.648  65.702 14.078 -9.386 -0.606 0.811  HC82 VIV 37 
VIV HC83 3HC8 H 0 0 N N N 3.795  64.557 15.178 -8.330 -2.020 0.582  HC83 VIV 38 
VIV H101 1H10 H 0 0 N N N 2.237  62.905 15.203 -6.792 -2.685 -0.168 H101 VIV 39 
VIV H102 2H10 H 0 0 N N N 2.223  62.365 13.592 -5.844 -2.455 1.324  H102 VIV 40 
VIV H111 1H11 H 0 0 N N N 0.425  61.091 14.703 -4.840 -2.585 -1.549 H111 VIV 41 
VIV H112 2H11 H 0 0 N N N -0.152 62.416 15.574 -4.340 -3.580 -0.153 H112 VIV 42 
VIV H121 1H12 H 0 0 N N N -2.318 66.216 13.549 -3.603 2.736  -0.070 H121 VIV 43 
VIV H122 2H12 H 0 0 N N N -1.902 67.504 12.347 -3.611 1.870  -1.624 H122 VIV 44 
VIV H123 3H12 H 0 0 N N N -2.038 65.753 11.909 -4.667 3.283  -1.388 H123 VIV 45 
VIV H131 1H13 H 0 0 N N N -0.246 68.875 13.133 -6.439 4.005  0.846  H131 VIV 46 
VIV H132 2H13 H 0 0 N N N 1.391  69.187 12.432 -6.151 3.949  -0.909 H132 VIV 47 
VIV H133 3H13 H 0 0 N N N 0.057  68.400 11.499 -7.799 3.742  -0.271 H133 VIV 48 
VIV H141 1H14 H 0 0 N N N 0.680  62.673 11.737 -2.759 -0.627 1.639  H141 VIV 49 
VIV H142 2H14 H 0 0 N N N 0.000  60.977 12.041 -4.493 -1.013 1.748  H142 VIV 50 
VIV H143 3H14 H 0 0 N N N -0.903 62.380 11.238 -3.283 -2.312 1.870  H143 VIV 51 
VIV H151 1H15 H 0 0 N N N -2.821 62.086 12.906 -2.229 -2.098 -1.715 H151 VIV 52 
VIV H152 2H15 H 0 0 N N N -2.601 62.249 14.587 -2.016 -3.036 -0.218 H152 VIV 53 
VIV H161 1H16 H 0 0 N N N -1.315 59.954 14.659 -1.114 -1.023 0.915  H161 VIV 54 
VIV H162 2H16 H 0 0 N N N -1.459 59.795 12.988 -1.328 -0.085 -0.582 H162 VIV 55 
VIV H171 1H17 H 0 0 N N N -4.125 60.084 13.239 0.222  -1.617 -1.764 H171 VIV 56 
VIV H172 2H17 H 0 0 N N N -3.923 60.105 14.927 0.436  -2.556 -0.266 H172 VIV 57 
VIV H18  H18  H 0 1 N N N -2.897 57.744 13.170 1.279  -0.475 0.861  H18  VIV 58 
VIV H191 1H19 H 0 0 N N N -5.421 58.120 13.057 0.135  1.158  -0.614 H191 VIV 59 
VIV H192 2H19 H 0 0 N N N -4.907 56.584 13.959 1.890  1.455  -0.572 H192 VIV 60 
VIV H193 3H19 H 0 0 N N N -5.539 58.145 14.736 1.159  0.643  -1.977 H193 VIV 61 
VIV H201 1H20 H 0 0 N N N -3.307 58.081 16.212 2.775  -1.185 -1.702 H201 VIV 62 
VIV H202 2H20 H 0 0 N N N -1.779 58.194 15.435 2.812  -2.154 -0.209 H202 VIV 63 
VIV H211 1H21 H 0 0 N N N -3.554 55.714 15.693 3.714  -0.206 1.033  H211 VIV 64 
VIV H212 2H21 H 0 0 N N N -2.035 55.993 16.445 3.677  0.763  -0.460 H212 VIV 65 
VIV H221 1H22 H 0 0 N N N -2.539 55.542 13.488 5.243  -0.832 -1.534 H221 VIV 66 
VIV H222 2H22 H 0 0 N N N -1.939 54.383 14.623 5.280  -1.801 -0.041 H222 VIV 67 
VIV H23  H23  H 0 1 N N N -0.393 56.911 13.737 6.128  0.218  1.191  H23  VIV 68 
VIV H241 1H24 H 0 0 N N N 0.591  54.650 15.541 7.800  -0.534 -1.248 H241 VIV 69 
VIV H242 2H24 H 0 0 N N N 0.211  56.213 16.066 7.660  -1.523 0.225  H242 VIV 70 
VIV H251 1H25 H 0 0 N N N 2.510  55.384 14.131 8.550  0.358  1.573  H251 VIV 71 
VIV H252 2H25 H 0 0 N N N 2.655  56.277 15.582 8.690  1.347  0.100  H252 VIV 72 
VIV H261 1H26 H 0 0 N N N 1.418  58.284 14.436 10.259 -0.312 -0.865 H261 VIV 73 
VIV H262 2H26 H 0 0 N N N 1.361  57.384 12.974 10.119 -1.301 0.608  H262 VIV 74 
VIV H27  H27  H 0 1 N N N 4.079  57.892 14.307 10.960 0.654  1.942  H27  VIV 75 
VIV H281 1H28 H 0 0 N N N 3.119  57.387 11.391 13.311 0.468  1.176  H281 VIV 76 
VIV H282 2H28 H 0 0 N N N 4.849  57.757 11.935 12.506 -1.120 1.159  H282 VIV 77 
VIV H283 3H28 H 0 0 N N N 3.883  56.237 12.361 12.754 -0.231 -0.364 H283 VIV 78 
VIV H291 1H29 H 0 0 N N N 2.823  60.049 14.165 10.254 2.430  0.363  H291 VIV 79 
VIV H292 2H29 H 0 0 N N N 4.240  59.940 12.982 11.996 2.541  0.711  H292 VIV 80 
VIV H293 3H29 H 0 0 N N N 2.452  59.790 12.538 11.438 1.842  -0.828 H293 VIV 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 
VIV O1  C4   SING N N 1  
VIV O1  C9   SING N N 2  
VIV O2  C7   SING N N 3  
VIV O2  HO21 SING N N 4  
VIV C1  C23  SING N N 5  
VIV C1  HC11 SING N N 6  
VIV C1  HC12 SING N N 7  
VIV C1  HC13 SING N N 8  
VIV C2  C3   DOUB Y N 9  
VIV C2  C7   SING Y N 10 
VIV C2  C8   SING N N 11 
VIV C3  C4   SING Y N 12 
VIV C3  C10  SING N N 13 
VIV C4  C5   DOUB Y N 14 
VIV C5  C6   SING Y N 15 
VIV C5  C12  SING N N 16 
VIV C6  C7   DOUB Y N 17 
VIV C6  C13  SING N N 18 
VIV C8  HC81 SING N N 19 
VIV C8  HC82 SING N N 20 
VIV C8  HC83 SING N N 21 
VIV C9  C11  SING N N 22 
VIV C9  C14  SING N N 23 
VIV C9  C15  SING N N 24 
VIV C10 C11  SING N N 25 
VIV C10 H101 SING N N 26 
VIV C10 H102 SING N N 27 
VIV C11 H111 SING N N 28 
VIV C11 H112 SING N N 29 
VIV C12 H121 SING N N 30 
VIV C12 H122 SING N N 31 
VIV C12 H123 SING N N 32 
VIV C13 H131 SING N N 33 
VIV C13 H132 SING N N 34 
VIV C13 H133 SING N N 35 
VIV C14 H141 SING N N 36 
VIV C14 H142 SING N N 37 
VIV C14 H143 SING N N 38 
VIV C15 C16  SING N N 39 
VIV C15 H151 SING N N 40 
VIV C15 H152 SING N N 41 
VIV C16 C17  SING N N 42 
VIV C16 H161 SING N N 43 
VIV C16 H162 SING N N 44 
VIV C17 C18  SING N N 45 
VIV C17 H171 SING N N 46 
VIV C17 H172 SING N N 47 
VIV C18 C19  SING N N 48 
VIV C18 C20  SING N N 49 
VIV C18 H18  SING N N 50 
VIV C19 H191 SING N N 51 
VIV C19 H192 SING N N 52 
VIV C19 H193 SING N N 53 
VIV C20 C21  SING N N 54 
VIV C20 H201 SING N N 55 
VIV C20 H202 SING N N 56 
VIV C21 C22  SING N N 57 
VIV C21 H211 SING N N 58 
VIV C21 H212 SING N N 59 
VIV C22 C23  SING N N 60 
VIV C22 H221 SING N N 61 
VIV C22 H222 SING N N 62 
VIV C23 C24  SING N N 63 
VIV C23 H23  SING N N 64 
VIV C24 C25  SING N N 65 
VIV C24 H241 SING N N 66 
VIV C24 H242 SING N N 67 
VIV C25 C26  SING N N 68 
VIV C25 H251 SING N N 69 
VIV C25 H252 SING N N 70 
VIV C26 C27  SING N N 71 
VIV C26 H261 SING N N 72 
VIV C26 H262 SING N N 73 
VIV C27 C28  SING N N 74 
VIV C27 C29  SING N N 75 
VIV C27 H27  SING N N 76 
VIV C28 H281 SING N N 77 
VIV C28 H282 SING N N 78 
VIV C28 H283 SING N N 79 
VIV C29 H291 SING N N 80 
VIV C29 H292 SING N N 81 
VIV 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 
VIV SMILES           ACDLabs              10.04 "Oc2c(c(c1OC(CCc1c2C)(C)CCCC(C)CCCC(C)CCCC(C)C)C)C"                                                                                                       
VIV 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"                                                                                        
VIV 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"                                                                                             
VIV 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"                                                                                         
VIV SMILES           "OpenEye OEToolkits" 1.5.0 "Cc1c(c2c(c(c1O)C)CCC(O2)(C)CCCC(C)CCCC(C)CCCC(C)C)C"                                                                                                     
VIV InChI            InChI                1.03  "InChI=1S/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-/m1/s1" 
VIV InChIKey         InChI                1.03  GVJHHUAWPYXKBD-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 
VIV "SYSTEMATIC NAME" ACDLabs              10.04 "(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydro-2H-chromen-6-ol" 
VIV "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]chroman-6-ol"                 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
VIV "Create component"  2003-11-04 RCSB 
VIV "Modify descriptor" 2011-06-04 RCSB 
# 
