data_GVT
# 
_chem_comp.id                                    GVT 
_chem_comp.name                                  3,6,9,12,15,18,21,24,27-nonaoxaheptatriacontan-1-ol 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             ? 
_chem_comp.formula                               "C28 H58 O10" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2008-03-15 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        554.754 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     GVT 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        2VQG 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
GVT C3   C3   C 0 1 N N N 10.202 5.480  83.894 -17.598 4.172  -0.737 C3   GVT 1  
GVT C4   C4   C 0 1 N N N 9.286  6.555  84.444 -16.604 3.569  0.257  C4   GVT 2  
GVT C5   C5   C 0 1 N N N 7.835  6.146  84.259 -15.501 2.835  -0.507 C5   GVT 3  
GVT C6   C6   C 0 1 N N N 7.374  5.268  85.404 -14.506 2.231  0.487  C6   GVT 4  
GVT C7   C7   C 0 1 N N N 6.536  6.041  86.400 -13.403 1.497  -0.278 C7   GVT 5  
GVT C8   C8   C 0 1 N N N 7.241  6.143  87.740 -12.409 0.893  0.716  C8   GVT 6  
GVT C9   C9   C 0 1 N N N 6.404  6.954  88.715 -11.305 0.159  -0.048 C9   GVT 7  
GVT C10  C10  C 0 1 N N N 7.293  7.939  89.462 -10.311 -0.445 0.946  C10  GVT 8  
GVT C11  C11  C 0 1 N N N 7.065  9.375  89.019 -9.208  -1.179 0.182  C11  GVT 9  
GVT C12  C12  C 0 1 N N N 8.397  10.084 88.784 -8.214  -1.782 1.176  C12  GVT 10 
GVT O13  O13  O 0 1 N N N 8.926  10.550 90.030 -7.183  -2.468 0.461  O13  GVT 11 
GVT C14  C14  C 0 1 N N N 8.372  11.798 90.454 -6.197  -3.072 1.301  C14  GVT 12 
GVT C15  C15  C 0 1 N N N 9.293  12.952 90.079 -5.149  -3.774 0.435  C15  GVT 13 
GVT O16  O16  O 0 1 N N N 9.932  13.434 91.259 -4.443  -2.803 -0.340 O16  GVT 14 
GVT C17  C17  C 0 1 N N N 9.680  14.819 91.471 -3.436  -3.356 -1.189 C17  GVT 15 
GVT C18  C18  C 0 1 N N N 11.034 15.499 91.630 -2.749  -2.232 -1.966 C18  GVT 16 
GVT O19  O19  O 0 1 N N N 11.951 14.998 90.657 -2.050  -1.382 -1.055 O19  GVT 17 
GVT C20  C20  C 0 1 N N N 13.310 15.275 91.012 -1.369  -0.293 -1.682 C20  GVT 18 
GVT C21  C21  C 0 1 N N N 14.095 15.484 89.726 -0.659  0.546  -0.617 C21  GVT 19 
GVT O22  O22  O 0 1 N N N 14.474 14.231 89.144 0.366   -0.236 -0.001 O22  GVT 20 
GVT C23  C23  C 0 1 N N N 13.402 13.563 88.462 1.094   0.458  1.015  C23  GVT 21 
GVT C24  C24  C 0 1 N N N 13.765 13.419 86.994 2.160   -0.470 1.602  C24  GVT 22 
GVT O25  O25  O 0 1 N N N 15.033 14.057 86.820 3.123   -0.787 0.595  O25  GVT 23 
GVT C26  C26  C 0 1 N N N 16.030 13.229 86.211 4.168   -1.653 1.042  C26  GVT 24 
GVT C27  C27  C 0 1 N N N 15.581 12.768 84.826 5.135   -1.923 -0.112 C27  GVT 25 
GVT O28  O28  O 0 1 N N N 16.561 13.157 83.857 5.786   -0.706 -0.482 O28  GVT 26 
GVT C29  C29  C 0 1 N N N 16.390 12.504 82.602 6.716   -0.848 -1.558 C29  GVT 27 
GVT C30  C30  C 0 1 N N N 17.068 11.157 82.729 7.349   0.510  -1.867 C30  GVT 28 
GVT O31  O31  O 0 1 N N N 16.705 10.237 81.703 8.127   0.939  -0.749 O31  GVT 29 
GVT C32  C32  C 0 1 N N N 15.423 9.705  81.988 8.766   2.204  -0.935 C32  GVT 30 
GVT C33  C33  C 0 1 N N N 15.483 8.200  82.133 9.566   2.562  0.318  C33  GVT 31 
GVT O34  O34  O 0 1 N N N 14.144 7.765  81.912 10.631  1.623  0.487  O34  GVT 32 
GVT C35  C35  C 0 1 N N N 13.455 7.480  83.121 11.445  1.867  1.636  C35  GVT 33 
GVT C36  C36  C 0 1 N N N 12.112 8.195  83.129 12.545  0.808  1.716  C36  GVT 34 
GVT O37  O37  O 0 1 N N N 11.721 8.367  84.493 13.421  0.945  0.596  O37  GVT 35 
GVT C38  C38  C 0 1 N N N 11.929 9.710  84.942 14.491  -0.003 0.575  C38  GVT 36 
GVT C39  C39  C 0 1 N N N 12.004 9.758  86.467 15.360  0.236  -0.661 C39  GVT 37 
GVT OXT  OXT  O 0 1 N N N 11.189 10.860 86.897 15.990  1.515  -0.560 OXT  GVT 38 
GVT H3C1 1H3C H 0 0 N N N 10.424 5.692  82.838 -17.079 4.874  -1.389 H3C1 GVT 39 
GVT H3C2 2H3C H 0 0 N N N 11.139 5.467  84.470 -18.040 3.377  -1.337 H3C2 GVT 40 
GVT H3C3 3H3C H 0 0 N N N 9.708  4.501  83.975 -18.384 4.696  -0.192 H3C3 GVT 41 
GVT H4C1 1H4C H 0 0 N N N 9.491  6.693  85.516 -16.162 4.364  0.858  H4C1 GVT 42 
GVT H4C2 2H4C H 0 0 N N N 9.468  7.496  83.904 -17.123 2.867  0.910  H4C2 GVT 43 
GVT H5C1 1H5C H 0 0 N N N 7.209  7.050  84.225 -15.942 2.039  -1.108 H5C1 GVT 44 
GVT H5C2 2H5C H 0 0 N N N 7.744  5.579  83.320 -14.981 3.537  -1.160 H5C2 GVT 45 
GVT H6C1 1H6C H 0 0 N N N 6.769  4.445  84.996 -14.065 3.026  1.087  H6C1 GVT 46 
GVT H6C2 2H6C H 0 0 N N N 8.264  4.887  85.926 -15.026 1.529  1.139  H6C2 GVT 47 
GVT H7C1 1H7C H 0 0 N N N 6.361  7.055  86.010 -13.845 0.701  -0.878 H7C1 GVT 48 
GVT H7C2 2H7C H 0 0 N N N 5.583  5.511  86.544 -12.884 2.199  -0.930 H7C2 GVT 49 
GVT H8C1 1H8C H 0 0 N N N 7.393  5.132  88.147 -11.967 1.689  1.317  H8C1 GVT 50 
GVT H8C2 2H8C H 0 0 N N N 8.211  6.643  87.598 -12.928 0.191  1.369  H8C2 GVT 51 
GVT H9C1 1H9C H 0 0 N N N 5.632  7.507  88.160 -11.747 -0.637 -0.649 H9C1 GVT 52 
GVT H9C2 2H9C H 0 0 N N N 5.927  6.275  89.437 -10.786 0.861  -0.701 H9C2 GVT 53 
GVT H101 1H10 H 0 0 N N N 7.070  7.865  90.537 -9.870  0.351  1.546  H101 GVT 54 
GVT H102 2H10 H 0 0 N N N 8.340  7.681  89.244 -10.830 -1.147 1.598  H102 GVT 55 
GVT H111 1H11 H 0 0 N N N 6.488  9.375  88.083 -9.649  -1.974 -0.419 H111 GVT 56 
GVT H112 2H11 H 0 0 N N N 6.514  9.907  89.809 -8.689  -0.477 -0.471 H112 GVT 57 
GVT H121 1H12 H 0 0 N N N 9.108  9.381  88.326 -7.772  -0.987 1.776  H121 GVT 58 
GVT H122 2H12 H 0 0 N N N 8.238  10.942 88.114 -8.733  -2.484 1.828  H122 GVT 59 
GVT H141 1H14 H 0 0 N N N 7.397  11.943 89.965 -5.714  -2.303 1.904  H141 GVT 60 
GVT H142 2H14 H 0 0 N N N 8.255  11.780 91.548 -6.674  -3.801 1.956  H142 GVT 61 
GVT H151 1H15 H 0 0 N N N 10.052 12.603 89.363 -4.448  -4.308 1.075  H151 GVT 62 
GVT H152 2H15 H 0 0 N N N 8.708  13.760 89.615 -5.644  -4.480 -0.232 H152 GVT 63 
GVT H171 1H17 H 0 0 N N N 9.138  15.244 90.613 -2.699  -3.882 -0.583 H171 GVT 64 
GVT H172 2H17 H 0 0 N N N 9.058  14.971 92.366 -3.895  -4.054 -1.889 H172 GVT 65 
GVT H181 1H18 H 0 0 N N N 10.914 16.584 91.491 -2.044  -2.660 -2.678 H181 GVT 66 
GVT H182 2H18 H 0 0 N N N 11.426 15.291 92.636 -3.499  -1.651 -2.503 H182 GVT 67 
GVT H201 1H20 H 0 0 N N N 13.359 16.181 91.634 -0.635  -0.681 -2.388 H201 GVT 68 
GVT H202 2H20 H 0 0 N N N 13.733 14.438 91.587 -2.090  0.329  -2.213 H202 GVT 69 
GVT H211 1H21 H 0 0 N N N 13.467 16.035 89.010 -0.215  1.425  -1.084 H211 GVT 70 
GVT H212 2H21 H 0 0 N N N 15.008 16.052 89.961 -1.380  0.860  0.138  H212 GVT 71 
GVT H231 1H23 H 0 0 N N N 13.246 12.568 88.904 1.575   1.335  0.582  H231 GVT 72 
GVT H232 2H23 H 0 0 N N N 12.476 14.149 88.560 0.410   0.771  1.803  H232 GVT 73 
GVT H241 1H24 H 0 0 N N N 13.829 12.356 86.717 2.655   0.028  2.435  H241 GVT 74 
GVT H242 2H24 H 0 0 N N N 13.000 13.880 86.351 1.688   -1.387 1.955  H242 GVT 75 
GVT H261 1H26 H 0 0 N N N 16.962 13.804 86.113 4.705   -1.180 1.864  H261 GVT 76 
GVT H262 2H26 H 0 0 N N N 16.188 12.343 86.844 3.738   -2.595 1.384  H262 GVT 77 
GVT H271 1H27 H 0 0 N N N 15.472 11.673 84.820 5.881   -2.653 0.203  H271 GVT 78 
GVT H272 2H27 H 0 0 N N N 14.614 13.231 84.579 4.582   -2.314 -0.966 H272 GVT 79 
GVT H291 1H29 H 0 0 N N N 15.321 12.378 82.375 7.495   -1.556 -1.273 H291 GVT 80 
GVT H292 2H29 H 0 0 N N N 16.826 13.094 81.783 6.196   -1.217 -2.442 H292 GVT 81 
GVT H301 1H30 H 0 0 N N N 18.155 11.315 82.678 7.991   0.420  -2.744 H301 GVT 82 
GVT H302 2H30 H 0 0 N N N 16.746 10.720 83.686 6.564   1.240  -2.066 H302 GVT 83 
GVT H321 1H32 H 0 0 N N N 15.055 10.141 82.929 9.437   2.149  -1.792 H321 GVT 84 
GVT H322 2H32 H 0 0 N N N 14.746 9.952  81.157 8.010   2.969  -1.114 H322 GVT 85 
GVT H331 1H33 H 0 0 N N N 16.170 7.758  81.397 9.980   3.564  0.212  H331 GVT 86 
GVT H332 2H33 H 0 0 N N N 15.863 7.892  83.119 8.912   2.529  1.189  H332 GVT 87 
GVT H351 1H35 H 0 0 N N N 13.291 6.395  83.201 11.897  2.856  1.556  H351 GVT 88 
GVT H352 2H35 H 0 0 N N N 14.057 7.828  83.973 10.829  1.821  2.534  H352 GVT 89 
GVT H361 1H36 H 0 0 N N N 12.202 9.174  82.636 13.111  0.941  2.638  H361 GVT 90 
GVT H362 2H36 H 0 0 N N N 11.359 7.607  82.584 12.095  -0.185 1.706  H362 GVT 91 
GVT H381 1H38 H 0 0 N N N 12.873 10.088 84.522 15.097  0.113  1.473  H381 GVT 92 
GVT H382 2H38 H 0 0 N N N 11.086 10.333 84.607 14.081  -1.013 0.541  H382 GVT 93 
GVT H391 1H39 H 0 0 N N N 11.629 8.817  86.896 16.122  -0.540 -0.725 H391 GVT 94 
GVT H392 2H39 H 0 0 N N N 13.044 9.888  86.802 14.736  0.208  -1.555 H392 GVT 95 
GVT HXT  HXT  H 0 1 N N N 11.009 10.778 87.826 16.558  1.734  -1.312 HXT  GVT 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 
GVT C3  C4   SING N N 1  
GVT C4  C5   SING N N 2  
GVT C5  C6   SING N N 3  
GVT C6  C7   SING N N 4  
GVT C7  C8   SING N N 5  
GVT C8  C9   SING N N 6  
GVT C9  C10  SING N N 7  
GVT C10 C11  SING N N 8  
GVT C11 C12  SING N N 9  
GVT C12 O13  SING N N 10 
GVT O13 C14  SING N N 11 
GVT C14 C15  SING N N 12 
GVT C15 O16  SING N N 13 
GVT O16 C17  SING N N 14 
GVT C17 C18  SING N N 15 
GVT C18 O19  SING N N 16 
GVT O19 C20  SING N N 17 
GVT C20 C21  SING N N 18 
GVT C21 O22  SING N N 19 
GVT O22 C23  SING N N 20 
GVT C23 C24  SING N N 21 
GVT C24 O25  SING N N 22 
GVT O25 C26  SING N N 23 
GVT C26 C27  SING N N 24 
GVT C27 O28  SING N N 25 
GVT O28 C29  SING N N 26 
GVT C29 C30  SING N N 27 
GVT C30 O31  SING N N 28 
GVT O31 C32  SING N N 29 
GVT C32 C33  SING N N 30 
GVT C33 O34  SING N N 31 
GVT O34 C35  SING N N 32 
GVT C35 C36  SING N N 33 
GVT C36 O37  SING N N 34 
GVT O37 C38  SING N N 35 
GVT C38 C39  SING N N 36 
GVT C39 OXT  SING N N 37 
GVT C3  H3C1 SING N N 38 
GVT C3  H3C2 SING N N 39 
GVT C3  H3C3 SING N N 40 
GVT C4  H4C1 SING N N 41 
GVT C4  H4C2 SING N N 42 
GVT C5  H5C1 SING N N 43 
GVT C5  H5C2 SING N N 44 
GVT C6  H6C1 SING N N 45 
GVT C6  H6C2 SING N N 46 
GVT C7  H7C1 SING N N 47 
GVT C7  H7C2 SING N N 48 
GVT C8  H8C1 SING N N 49 
GVT C8  H8C2 SING N N 50 
GVT C9  H9C1 SING N N 51 
GVT C9  H9C2 SING N N 52 
GVT C10 H101 SING N N 53 
GVT C10 H102 SING N N 54 
GVT C11 H111 SING N N 55 
GVT C11 H112 SING N N 56 
GVT C12 H121 SING N N 57 
GVT C12 H122 SING N N 58 
GVT C14 H141 SING N N 59 
GVT C14 H142 SING N N 60 
GVT C15 H151 SING N N 61 
GVT C15 H152 SING N N 62 
GVT C17 H171 SING N N 63 
GVT C17 H172 SING N N 64 
GVT C18 H181 SING N N 65 
GVT C18 H182 SING N N 66 
GVT C20 H201 SING N N 67 
GVT C20 H202 SING N N 68 
GVT C21 H211 SING N N 69 
GVT C21 H212 SING N N 70 
GVT C23 H231 SING N N 71 
GVT C23 H232 SING N N 72 
GVT C24 H241 SING N N 73 
GVT C24 H242 SING N N 74 
GVT C26 H261 SING N N 75 
GVT C26 H262 SING N N 76 
GVT C27 H271 SING N N 77 
GVT C27 H272 SING N N 78 
GVT C29 H291 SING N N 79 
GVT C29 H292 SING N N 80 
GVT C30 H301 SING N N 81 
GVT C30 H302 SING N N 82 
GVT C32 H321 SING N N 83 
GVT C32 H322 SING N N 84 
GVT C33 H331 SING N N 85 
GVT C33 H332 SING N N 86 
GVT C35 H351 SING N N 87 
GVT C35 H352 SING N N 88 
GVT C36 H361 SING N N 89 
GVT C36 H362 SING N N 90 
GVT C38 H381 SING N N 91 
GVT C38 H382 SING N N 92 
GVT C39 H391 SING N N 93 
GVT C39 H392 SING N N 94 
GVT OXT HXT  SING N N 95 
# 
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 
GVT SMILES           ACDLabs              10.04 O(CCOCCOCCO)CCOCCOCCOCCOCCOCCOCCCCCCCCCC                                                                                                    
GVT InChI            InChI                1.02b InChI=1/C28H58O10/c1-2-3-4-5-6-7-8-9-11-30-13-15-32-17-19-34-21-23-36-25-27-38-28-26-37-24-22-35-20-18-33-16-14-31-12-10-29/h29H,2-28H2,1H3 
GVT InChIKey         InChI                1.02b MEPDRUVBZDYVEU-UHFFFAOYAX                                                                                                                   
GVT SMILES_CANONICAL CACTVS               3.341 CCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO                                                                                                      
GVT SMILES           CACTVS               3.341 CCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO                                                                                                      
GVT SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO                                                                                                      
GVT SMILES           "OpenEye OEToolkits" 1.5.0 CCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO                                                                                                      
# 
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 
GVT "SYSTEMATIC NAME" ACDLabs              10.04 3,6,9,12,15,18,21,24,27-nonaoxaheptatriacontan-1-ol                                             
GVT "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 2-[2-[2-[2-[2-[2-[2-[2-(2-decoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol 
# 
