data_C10 # _chem_comp.id C10 _chem_comp.name "HEXAETHYLENE GLYCOL MONODECYL ETHER" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H46 O7" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2005-01-12 _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 422.596 _chem_comp.one_letter_code ? _chem_comp.three_letter_code C10 _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 2BHI _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 C10 C1 C1 C 0 1 N N N 51.100 -7.619 17.611 -2.932 -0.669 14.073 C1 C10 1 C10 C2 C2 C 0 1 N N N 50.760 -8.233 18.971 -2.429 0.298 13.000 C2 C10 2 C10 C3 C3 C 0 1 N N N 50.549 -7.131 20.011 -1.858 -0.495 11.823 C3 C10 3 C10 C4 C4 C 0 1 N N N 50.324 -7.709 21.410 -1.355 0.472 10.751 C4 C10 4 C10 C5 C5 C 0 1 N N N 50.126 -6.585 22.429 -0.785 -0.321 9.574 C5 C10 5 C10 C6 C6 C 0 1 N N N 48.735 -5.956 22.324 -0.281 0.647 8.502 C6 C10 6 C10 C7 C7 C 0 1 N N N 48.769 -4.482 22.735 0.288 -0.147 7.325 C7 C10 7 C10 C8 C8 C 0 1 N N N 49.461 -3.656 21.650 0.792 0.821 6.253 C8 C10 8 C10 C9 C9 C 0 1 N N N 49.735 -2.224 22.114 1.362 0.027 5.076 C9 C10 9 C10 C10 C10 C 0 1 N N N 50.304 -1.395 20.960 1.866 0.995 4.003 C10 C10 10 C10 O11 O11 O 0 1 N N N 51.535 -1.925 20.443 2.398 0.253 2.904 O11 C10 11 C10 C12 C12 C 0 1 N N N 52.636 -1.600 21.305 2.849 1.208 1.942 C12 C10 12 C10 C13 C13 C 0 1 N N N 53.938 -1.805 20.547 3.435 0.476 0.732 C13 C10 13 C10 O14 O14 O 0 1 N N N 54.067 -0.819 19.511 2.430 -0.353 0.146 O14 C10 14 C10 C15 C15 C 0 1 N N N 54.690 0.367 20.029 3.035 -1.006 -0.971 C15 C10 15 C10 C16 C16 C 0 1 N N N 53.846 1.582 19.679 2.007 -1.915 -1.648 C16 C10 16 C10 O17 O17 O 0 1 N N N 52.577 1.490 20.345 0.900 -1.131 -2.096 O17 C10 17 C10 C18 C18 C 0 1 N N N 51.622 2.341 19.694 -0.019 -2.032 -2.716 C18 C10 18 C10 C19 C19 C 0 1 N N N 50.770 1.534 18.726 -1.235 -1.252 -3.221 C19 C10 19 C10 O20 O20 O 0 1 N N N 49.930 2.444 18.002 -0.811 -0.274 -4.173 O20 C10 20 C10 C21 C21 C 0 1 N N N 48.942 1.762 17.214 -1.985 0.417 -4.606 C21 C10 21 C10 C22 C22 C 0 1 N N N 49.421 1.585 15.781 -1.599 1.484 -5.632 C22 C10 22 C10 O23 O23 O 0 1 N N N 50.127 0.346 15.615 -0.973 0.860 -6.755 O23 C10 23 C10 C24 C24 C 0 1 N N N 49.239 -0.641 15.068 -0.638 1.903 -7.673 C24 C10 24 C10 C25 C25 C 0 1 N N N 49.114 -0.476 13.560 0.039 1.300 -8.905 C25 C10 25 C10 O26 O26 O 0 1 N N N 48.082 -1.338 13.056 -0.852 0.378 -9.536 O26 C10 26 C10 C27 C27 C 0 1 N N N 46.880 -0.574 12.874 -0.165 -0.147 -10.673 C27 C10 27 C10 C28 C28 C 0 1 N N N 45.643 -1.471 12.959 -1.069 -1.147 -11.397 C28 C10 28 C10 O29 O29 O 0 1 N N N 45.704 -2.476 11.945 -2.262 -0.487 -11.825 O29 C10 29 C10 H1C1 1H1C H 0 0 N N N 51.254 -8.422 16.853 -3.339 -0.103 14.911 H1C1 C10 30 C10 H1C2 2H1C H 0 0 N N N 51.975 -6.931 17.672 -3.711 -1.305 13.652 H1C2 C10 31 C10 H1C3 3H1C H 0 0 N N N 50.332 -6.880 17.284 -2.105 -1.289 14.419 H1C3 C10 32 C10 H2C1 1H2C H 0 0 N N N 51.528 -8.972 19.298 -3.256 0.918 12.654 H2C1 C10 33 C10 H2C2 2H2C H 0 0 N N N 49.885 -8.921 18.910 -1.650 0.934 13.421 H2C2 C10 34 C10 H3C1 1H3C H 0 0 N N N 49.720 -6.446 19.716 -1.032 -1.115 12.170 H3C1 C10 35 C10 H3C2 2H3C H 0 0 N N N 51.390 -6.399 20.004 -2.637 -1.131 11.402 H3C2 C10 36 C10 H4C1 1H4C H 0 0 N N N 51.146 -8.400 21.710 -2.182 1.092 10.404 H4C1 C10 37 C10 H4C2 2H4C H 0 0 N N N 49.480 -8.437 21.427 -0.576 1.108 11.172 H4C2 C10 38 C10 H5C1 1H5C H 0 0 N N N 50.927 -5.814 22.342 0.041 -0.941 9.921 H5C1 C10 39 C10 H5C2 2H5C H 0 0 N N N 50.334 -6.938 23.466 -1.563 -0.956 9.153 H5C2 C10 40 C10 H6C1 1H6C H 0 0 N N N 47.979 -6.529 22.909 -1.108 1.266 8.155 H6C1 C10 41 C10 H6C2 2H6C H 0 0 N N N 48.298 -6.090 21.307 0.497 1.282 8.923 H6C2 C10 42 C10 H7C1 1H7C H 0 0 N N N 49.239 -4.337 23.736 1.115 -0.766 7.672 H7C1 C10 43 C10 H7C2 2H7C H 0 0 N N N 47.753 -4.091 22.975 -0.490 -0.782 6.904 H7C2 C10 44 C10 H8C1 1H8C H 0 0 N N N 48.882 -3.670 20.698 -0.034 1.441 5.906 H8C1 C10 45 C10 H8C2 2H8C H 0 0 N N N 50.394 -4.153 21.294 1.571 1.456 6.674 H8C2 C10 46 C10 H9C1 1H9C H 0 0 N N N 50.395 -2.196 23.012 2.189 -0.592 5.423 H9C1 C10 47 C10 H9C2 2H9C H 0 0 N N N 48.830 -1.750 22.561 0.583 -0.608 4.655 H9C2 C10 48 C10 H101 1H10 H 0 0 N N N 50.424 -0.327 21.258 1.039 1.615 3.657 H101 C10 49 C10 H102 2H10 H 0 0 N N N 49.550 -1.273 20.147 2.645 1.631 4.425 H102 C10 50 C10 H121 1H12 H 0 0 N N N 52.608 -2.171 22.262 2.010 1.825 1.621 H121 C10 51 C10 H122 2H12 H 0 0 N N N 52.551 -0.574 21.733 3.616 1.841 2.389 H122 C10 52 C10 H131 1H13 H 0 0 N N N 54.030 -2.842 20.149 3.779 1.204 -0.001 H131 C10 53 C10 H132 2H13 H 0 0 N N N 54.821 -1.812 21.228 4.274 -0.140 1.053 H132 C10 54 C10 H151 1H15 H 0 0 N N N 55.744 0.474 19.682 3.384 -0.259 -1.684 H151 C10 55 C10 H152 2H15 H 0 0 N N N 54.888 0.294 21.124 3.879 -1.604 -0.629 H152 C10 56 C10 H161 1H16 H 0 0 N N N 53.736 1.716 18.578 2.468 -2.414 -2.500 H161 C10 57 C10 H162 2H16 H 0 0 N N N 54.372 2.539 19.903 1.658 -2.663 -0.935 H162 C10 58 C10 H181 1H18 H 0 0 N N N 52.111 3.209 19.194 0.467 -2.529 -3.555 H181 C10 59 C10 H182 2H18 H 0 0 N N N 50.999 2.904 20.427 -0.342 -2.778 -1.990 H182 C10 60 C10 H191 1H19 H 0 0 N N N 50.192 0.726 19.233 -1.936 -1.939 -3.694 H191 C10 61 C10 H192 2H19 H 0 0 N N N 51.380 0.885 18.055 -1.722 -0.755 -2.383 H192 C10 62 C10 H211 1H21 H 0 0 N N N 47.953 2.275 17.258 -2.677 -0.291 -5.061 H211 C10 63 C10 H212 2H21 H 0 0 N N N 48.647 0.790 17.673 -2.462 0.892 -3.749 H212 C10 64 C10 H221 1H22 H 0 0 N N N 50.034 2.453 15.445 -2.494 2.011 -5.962 H221 C10 65 C10 H222 2H22 H 0 0 N N N 48.580 1.677 15.054 -0.907 2.192 -5.177 H222 C10 66 C10 H241 1H24 H 0 0 N N N 48.243 -0.624 15.569 -1.545 2.425 -7.976 H241 C10 67 C10 H242 2H24 H 0 0 N N N 49.549 -1.675 15.346 0.041 2.606 -7.192 H242 C10 68 C10 H251 1H25 H 0 0 N N N 50.086 -0.640 13.040 0.294 2.095 -9.605 H251 C10 69 C10 H252 2H25 H 0 0 N N N 48.950 0.587 13.268 0.946 0.778 -8.601 H252 C10 70 C10 H271 1H27 H 0 0 N N N 46.902 0.007 11.923 0.092 0.666 -11.350 H271 C10 71 C10 H272 2H27 H 0 0 N N N 46.821 0.277 13.592 0.744 -0.651 -10.347 H272 C10 72 C10 H281 1H28 H 0 0 N N N 44.696 -0.885 12.912 -0.545 -1.548 -12.265 H281 C10 73 C10 H282 2H28 H 0 0 N N N 45.511 -1.909 13.976 -1.327 -1.961 -10.720 H282 C10 74 C10 H29 H29 H 0 1 N N N 44.936 -3.033 11.998 -2.802 -1.150 -12.275 H29 C10 75 # 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 C10 C1 C2 SING N N 1 C10 C1 H1C1 SING N N 2 C10 C1 H1C2 SING N N 3 C10 C1 H1C3 SING N N 4 C10 C2 C3 SING N N 5 C10 C2 H2C1 SING N N 6 C10 C2 H2C2 SING N N 7 C10 C3 C4 SING N N 8 C10 C3 H3C1 SING N N 9 C10 C3 H3C2 SING N N 10 C10 C4 C5 SING N N 11 C10 C4 H4C1 SING N N 12 C10 C4 H4C2 SING N N 13 C10 C5 C6 SING N N 14 C10 C5 H5C1 SING N N 15 C10 C5 H5C2 SING N N 16 C10 C6 C7 SING N N 17 C10 C6 H6C1 SING N N 18 C10 C6 H6C2 SING N N 19 C10 C7 C8 SING N N 20 C10 C7 H7C1 SING N N 21 C10 C7 H7C2 SING N N 22 C10 C8 C9 SING N N 23 C10 C8 H8C1 SING N N 24 C10 C8 H8C2 SING N N 25 C10 C9 C10 SING N N 26 C10 C9 H9C1 SING N N 27 C10 C9 H9C2 SING N N 28 C10 C10 O11 SING N N 29 C10 C10 H101 SING N N 30 C10 C10 H102 SING N N 31 C10 O11 C12 SING N N 32 C10 C12 C13 SING N N 33 C10 C12 H121 SING N N 34 C10 C12 H122 SING N N 35 C10 C13 O14 SING N N 36 C10 C13 H131 SING N N 37 C10 C13 H132 SING N N 38 C10 O14 C15 SING N N 39 C10 C15 C16 SING N N 40 C10 C15 H151 SING N N 41 C10 C15 H152 SING N N 42 C10 C16 O17 SING N N 43 C10 C16 H161 SING N N 44 C10 C16 H162 SING N N 45 C10 O17 C18 SING N N 46 C10 C18 C19 SING N N 47 C10 C18 H181 SING N N 48 C10 C18 H182 SING N N 49 C10 C19 O20 SING N N 50 C10 C19 H191 SING N N 51 C10 C19 H192 SING N N 52 C10 O20 C21 SING N N 53 C10 C21 C22 SING N N 54 C10 C21 H211 SING N N 55 C10 C21 H212 SING N N 56 C10 C22 O23 SING N N 57 C10 C22 H221 SING N N 58 C10 C22 H222 SING N N 59 C10 O23 C24 SING N N 60 C10 C24 C25 SING N N 61 C10 C24 H241 SING N N 62 C10 C24 H242 SING N N 63 C10 C25 O26 SING N N 64 C10 C25 H251 SING N N 65 C10 C25 H252 SING N N 66 C10 O26 C27 SING N N 67 C10 C27 C28 SING N N 68 C10 C27 H271 SING N N 69 C10 C27 H272 SING N N 70 C10 C28 O29 SING N N 71 C10 C28 H281 SING N N 72 C10 C28 H282 SING N N 73 C10 O29 H29 SING N N 74 # 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 C10 SMILES ACDLabs 10.04 "O(CCOCCCCCCCCCC)CCOCCOCCOCCOCCO" C10 SMILES_CANONICAL CACTVS 3.341 CCCCCCCCCCOCCOCCOCCOCCOCCOCCO C10 SMILES CACTVS 3.341 CCCCCCCCCCOCCOCCOCCOCCOCCOCCO C10 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCCCCCCCCCOCCOCCOCCOCCOCCOCCO C10 SMILES "OpenEye OEToolkits" 1.5.0 CCCCCCCCCCOCCOCCOCCOCCOCCOCCO C10 InChI InChI 1.03 InChI=1S/C22H46O7/c1-2-3-4-5-6-7-8-9-11-24-13-15-26-17-19-28-21-22-29-20-18-27-16-14-25-12-10-23/h23H,2-22H2,1H3 C10 InChIKey InChI 1.03 GLGQRQQFWLTGES-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 C10 "SYSTEMATIC NAME" ACDLabs 10.04 3,6,9,12,15,18-hexaoxaoctacosan-1-ol C10 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-[2-[2-[2-[2-(2-decoxyethoxy)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 C10 "Create component" 2005-01-12 EBI C10 "Modify descriptor" 2011-06-04 RCSB #