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 2011-06-04 _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 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 GVT InChI InChI 1.03 InChI=1S/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 1.03 MEPDRUVBZDYVEU-UHFFFAOYSA-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 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" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site GVT "Create component" 2008-03-15 EBI GVT "Modify descriptor" 2011-06-04 RCSB #