data_10R # _chem_comp.id 10R _chem_comp.name "1-(2-[(R)-2,4-Dihydroxybutoxy]ethyl)-12-(5-ethyl-5-hydroxyheptyl)-1,12-dicarba-closo-dodecaborane" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H42 B10 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-11-28 _chem_comp.pdbx_modified_date 2012-02-03 _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 418.623 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 10R _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 3VJT _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 10R B1 B1 B 0 1 N N N 13.111 5.694 26.050 -4.279 -4.469 -1.385 B1 10R 1 10R C1 C1 C 0 1 N N N 13.366 2.843 26.137 -2.378 -2.953 -0.089 C1 10R 2 10R O1 O1 O 0 1 N N N 9.595 -2.036 28.696 0.748 2.592 2.397 O1 10R 3 10R B2 B2 B 0 1 N N N 13.269 5.056 24.442 -3.032 -4.103 -2.508 B2 10R 4 10R C2 C2 C 0 1 N N N 12.736 1.457 26.446 -2.056 -1.704 0.786 C2 10R 5 10R O2 O2 O 0 1 N N N 15.145 7.226 22.445 -4.814 -6.150 -4.251 O2 10R 6 10R B3 B3 B 0 1 N N N 14.847 4.357 24.202 -1.581 -4.827 -1.944 B3 10R 7 10R C3 C3 C 0 1 N N N 11.305 1.586 26.986 -1.508 -0.434 0.076 C3 10R 8 10R O3 O3 O 0 1 N N N 16.120 8.558 19.438 -5.925 -3.878 -5.542 O3 10R 9 10R B4 B4 B 0 1 N N N 15.699 4.496 25.741 -1.930 -5.642 -0.476 B4 10R 10 10R C4 C4 C 0 1 N N N 10.850 0.219 27.530 -1.227 0.688 1.118 C4 10R 11 10R O4 O4 O 0 1 N N N 14.413 4.581 18.327 -8.568 -4.531 -8.956 O4 10R 12 10R B5 B5 B 0 1 N N N 14.620 5.328 26.890 -3.599 -5.424 -0.131 B5 10R 13 10R C5 C5 C 0 1 N N N 9.399 0.294 28.031 -0.687 2.017 0.514 C5 10R 14 10R B6 B6 B 0 1 N N N 12.324 4.176 25.578 -3.512 -2.897 -1.331 B6 10R 15 10R C6 C6 C 0 1 N N N 8.369 -1.630 26.693 0.310 4.387 0.817 C6 10R 16 10R B7 B7 B 0 1 N N N 13.407 3.341 24.434 -1.846 -3.119 -1.680 B7 10R 17 10R C7 C7 C 0 1 N N N 7.477 -0.946 29.014 -1.508 3.510 2.454 C7 10R 18 10R B8 B8 B 0 1 N N N 14.933 2.959 25.271 -1.164 -4.069 -0.424 B8 10R 19 10R C8 C8 C 0 1 N N N 6.866 -2.308 29.381 -1.302 4.535 3.594 C8 10R 20 10R B9 B9 B 0 1 N N N 14.791 3.568 26.949 -2.412 -4.440 0.697 B9 10R 21 10R C9 C9 C 0 1 N N N 8.718 -1.089 28.102 -0.276 3.130 1.553 C9 10R 22 10R B10 B10 B 0 1 N N N 13.178 4.322 27.140 -3.862 -3.716 0.136 B10 10R 23 10R C10 C10 C 0 1 N N N 7.456 -0.691 25.888 1.584 4.156 -0.037 C10 10R 24 10R C21 C21 C 0 1 N N N 14.639 5.746 25.219 -3.065 -5.591 -1.718 C21 10R 25 10R C22 C22 C 0 1 N N N 15.099 7.144 24.783 -3.331 -6.926 -2.483 C22 10R 26 10R C23 C23 C 0 1 N N N 14.340 7.573 23.536 -4.710 -7.085 -3.161 C23 10R 27 10R C24 C24 C 0 1 N N N 14.790 8.051 21.377 -6.041 -6.231 -4.997 C24 10R 28 10R C25 C25 C 0 1 N N R 15.510 7.514 20.167 -6.037 -5.174 -6.130 C25 10R 29 10R C26 C26 C 0 1 N N N 14.542 6.785 19.266 -7.320 -5.280 -7.005 C26 10R 30 10R C27 C27 C 0 1 N N N 14.664 5.294 19.517 -7.373 -4.313 -8.212 C27 10R 31 10R H10 H10 H 0 1 N N N 7.250 -1.135 24.903 1.894 5.105 -0.498 H10 10R 32 10R H10A H10A H 0 0 N N N 6.510 -0.546 26.430 2.393 3.779 0.606 H10A 10R 33 10R H10B H10B H 0 0 N N N 7.955 0.280 25.755 1.369 3.419 -0.825 H10B 10R 34 10R HB10 HB10 H 0 0 N N N 12.606 4.379 28.073 -4.697 -3.310 0.897 HB10 10R 35 10R H25 H25 H 0 1 N N N 16.275 6.800 20.505 -5.167 -5.366 -6.775 H25 10R 36 10R H2 H2 H 0 1 N N N 12.715 0.862 25.521 -2.986 -1.416 1.299 H2 10R 37 10R H22 H22 H 0 1 N N N 14.904 7.862 25.594 -2.564 -7.018 -3.266 H22 10R 38 10R H2A H2A H 0 1 N N N 13.355 0.945 27.197 -1.307 -2.011 1.530 H2A 10R 39 10R H22A H22A H 0 0 N N N 16.177 7.122 24.564 -3.219 -7.749 -1.762 H22A 10R 40 10R H3 H3 H 0 1 N N N 11.282 2.331 27.795 -0.574 -0.685 -0.447 H3 10R 41 10R H23 H23 H 0 1 N N N 14.167 8.659 23.551 -5.505 -6.885 -2.428 H23 10R 42 10R H3A H3A H 0 1 N N N 10.632 1.903 26.176 -2.251 -0.076 -0.652 H3A 10R 43 10R H23A H23A H 0 0 N N N 13.375 7.049 23.479 -4.815 -8.110 -3.545 H23A 10R 44 10R H4 H4 H 0 1 N N N 10.917 -0.530 26.728 -2.167 0.909 1.646 H4 10R 45 10R H24 H24 H 0 1 N N N 13.702 8.020 21.217 -6.136 -7.235 -5.435 H24 10R 46 10R H4A H4A H 0 1 N N N 11.506 -0.075 28.363 -0.483 0.311 1.835 H4A 10R 47 10R H24A H24A H 0 0 N N N 15.102 9.087 21.577 -6.891 -6.042 -4.324 H24A 10R 48 10R H5 H5 H 0 1 N N N 9.397 0.739 29.037 0.200 1.776 -0.090 H5 10R 49 10R H5A H5A H 0 1 N N N 8.824 0.934 27.346 -1.471 2.435 -0.135 H5A 10R 50 10R H6 H6 H 0 1 N N N 9.305 -1.772 26.132 -0.472 4.780 0.151 H6 10R 51 10R H26 H26 H 0 1 N N N 13.515 7.113 19.485 -7.386 -6.309 -7.389 H26 10R 52 10R H6A H6A H 0 1 N N N 7.860 -2.598 26.807 0.552 5.140 1.582 H6A 10R 53 10R H26A H26A H 0 0 N N N 14.781 7.003 18.215 -8.189 -5.072 -6.363 H26A 10R 54 10R H7 H7 H 0 1 N N N 6.718 -0.347 28.489 -1.872 2.580 2.916 H7 10R 55 10R H27 H27 H 0 1 N N N 13.934 4.993 20.283 -6.502 -4.491 -8.860 H27 10R 56 10R H7A H7A H 0 1 N N N 7.775 -0.430 29.939 -2.284 3.917 1.788 H7A 10R 57 10R H27A H27A H 0 0 N N N 15.681 5.066 19.870 -7.354 -3.275 -7.849 H27A 10R 58 10R H8 H8 H 0 1 N N N 5.990 -2.155 30.028 -2.253 4.690 4.125 H8 10R 59 10R H8A H8A H 0 1 N N N 6.557 -2.831 28.464 -0.547 4.154 4.298 H8A 10R 60 10R H8B H8B H 0 1 N N N 7.614 -2.914 29.914 -0.959 5.490 3.170 H8B 10R 61 10R HB1 HB1 H 0 1 N N N 12.573 6.740 26.178 -5.420 -4.600 -1.728 HB1 10R 62 10R HB2 HB2 H 0 1 N N N 12.769 5.666 23.596 -3.255 -3.973 -3.680 HB2 10R 63 10R HB3 HB3 H 0 1 N N N 15.331 4.518 23.231 -0.746 -5.235 -2.703 HB3 10R 64 10R HB4 HB4 H 0 1 N N N 16.715 4.672 25.701 -1.353 -6.647 -0.161 HB4 10R 65 10R HB5 HB5 H 0 1 N N N 15.018 6.084 27.562 -4.240 -6.265 0.438 HB5 10R 66 10R HB6 HB6 H 0 1 N N N 11.168 4.159 25.375 -4.090 -1.894 -1.643 HB6 10R 67 10R HB7 HB7 H 0 1 N N N 12.973 2.776 23.499 -1.208 -2.285 -2.259 HB7 10R 68 10R HB8 HB8 H 0 1 N N N 15.511 2.105 24.942 -0.024 -3.923 -0.077 HB8 10R 69 10R HB9 HB9 H 0 1 N N N 15.336 3.073 27.797 -2.186 -4.564 1.868 HB9 10R 70 10R HO1 HO1 H 0 1 N N N 9.167 -2.883 28.735 1.012 3.247 3.033 HO1 10R 71 10R HO3 HO3 H 0 1 N N N 16.567 8.197 18.681 -5.921 -3.219 -6.226 HO3 10R 72 10R HO4 HO4 H 0 1 N N N 14.491 3.649 18.493 -8.595 -3.935 -9.695 HO4 10R 73 # 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 10R B1 B2 SING N N 1 10R B1 B5 SING N N 2 10R B1 B6 SING N N 3 10R B1 B10 SING N N 4 10R B1 C21 SING N N 5 10R B1 HB1 SING N N 6 10R C1 C2 SING N N 7 10R C1 B6 SING N N 8 10R C1 B7 SING N N 9 10R C1 B8 SING N N 10 10R C1 B9 SING N N 11 10R C1 B10 SING N N 12 10R O1 C9 SING N N 13 10R O1 HO1 SING N N 14 10R B2 B3 SING N N 15 10R B2 B6 SING N N 16 10R B2 B7 SING N N 17 10R B2 C21 SING N N 18 10R B2 HB2 SING N N 19 10R C2 C3 SING N N 20 10R C2 H2 SING N N 21 10R C2 H2A SING N N 22 10R O2 C23 SING N N 23 10R O2 C24 SING N N 24 10R B3 B4 SING N N 25 10R B3 B7 SING N N 26 10R B3 B8 SING N N 27 10R B3 C21 SING N N 28 10R B3 HB3 SING N N 29 10R C3 C4 SING N N 30 10R C3 H3 SING N N 31 10R C3 H3A SING N N 32 10R O3 C25 SING N N 33 10R O3 HO3 SING N N 34 10R B4 B5 SING N N 35 10R B4 B8 SING N N 36 10R B4 B9 SING N N 37 10R B4 C21 SING N N 38 10R B4 HB4 SING N N 39 10R C4 C5 SING N N 40 10R C4 H4 SING N N 41 10R C4 H4A SING N N 42 10R O4 C27 SING N N 43 10R O4 HO4 SING N N 44 10R B5 B9 SING N N 45 10R B5 B10 SING N N 46 10R B5 C21 SING N N 47 10R B5 HB5 SING N N 48 10R C5 C9 SING N N 49 10R C5 H5 SING N N 50 10R C5 H5A SING N N 51 10R B6 B7 SING N N 52 10R B6 B10 SING N N 53 10R B6 HB6 SING N N 54 10R C6 C9 SING N N 55 10R C6 C10 SING N N 56 10R C6 H6 SING N N 57 10R C6 H6A SING N N 58 10R B7 B8 SING N N 59 10R B7 HB7 SING N N 60 10R C7 C8 SING N N 61 10R C7 C9 SING N N 62 10R C7 H7 SING N N 63 10R C7 H7A SING N N 64 10R B8 B9 SING N N 65 10R B8 HB8 SING N N 66 10R C8 H8 SING N N 67 10R C8 H8A SING N N 68 10R C8 H8B SING N N 69 10R B9 B10 SING N N 70 10R B9 HB9 SING N N 71 10R B10 HB10 SING N N 72 10R C10 H10 SING N N 73 10R C10 H10A SING N N 74 10R C10 H10B SING N N 75 10R C21 C22 SING N N 76 10R C22 C23 SING N N 77 10R C22 H22 SING N N 78 10R C22 H22A SING N N 79 10R C23 H23 SING N N 80 10R C23 H23A SING N N 81 10R C24 C25 SING N N 82 10R C24 H24 SING N N 83 10R C24 H24A SING N N 84 10R C25 C26 SING N N 85 10R C25 H25 SING N N 86 10R C26 C27 SING N N 87 10R C26 H26 SING N N 88 10R C26 H26A SING N N 89 10R C27 H27 SING N N 90 10R C27 H27A SING N N 91 # 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 10R InChI InChI 1.03 "InChI=1S/C17H42B10O4/c1-3-15(30,4-2)8-5-6-9-16-18-19(16)21(16)22(16)20(16,18)24(18)17(10-12-31-13-14(29)7-11-28)23(18,19,24)25(17,19,21)27(17,21,22)26(17,20,22)24/h14,18-30H,3-13H2,1-2H3/t14-/m1/s1" 10R InChIKey InChI 1.03 CZLKNINFVMBXBM-CQSZACIVSA-N 10R SMILES_CANONICAL CACTVS 3.370 "CCC(O)(CC)CCCC[C]1234[BH]567[BH]189[BH]2%10%11[BH]3%12%13[BH]45%14[BH]6%15%16[BH]78%17[BH]9%10%18[BH]%11%12%19[BH]%13%14%15[C]%16%17%18%19CCOC[C@H](O)CCO" 10R SMILES CACTVS 3.370 "CCC(O)(CC)CCCC[C]1234[BH]567[BH]189[BH]2%10%11[BH]3%12%13[BH]45%14[BH]6%15%16[BH]78%17[BH]9%10%18[BH]%11%12%19[BH]%13%14%15[C]%16%17%18%19CCOC[CH](O)CCO" 10R SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "[BH]1234[BH]567[BH]189[BH]212[BH]33%10C454([BH]656[BH]433[BH]%1011[BH]353[BH]768C9213CCOC[C@@H](CCO)O)CCCCC(CC)(CC)O" 10R SMILES "OpenEye OEToolkits" 1.7.6 "[BH]1234[BH]567[BH]189[BH]212[BH]33%10C454([BH]656[BH]433[BH]%1011[BH]353[BH]768C9213CCOCC(CCO)O)CCCCC(CC)(CC)O" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 10R "Create component" 2011-11-28 PDBJ 10R "Modify formula" 2012-01-30 PDBJ #