data_10S # _chem_comp.id 10S _chem_comp.name "1-(2-[(S)-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 10S _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 3VJS _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 10S B1 B1 B 0 1 N N N 13.179 5.570 25.620 -4.279 -4.467 -1.382 B1 10S 1 10S C1 C1 C 0 1 N N N 13.480 2.737 25.909 -2.376 -2.952 -0.088 C1 10S 2 10S O1 O1 O 0 1 N N N 9.857 -2.158 28.564 0.748 2.592 2.398 O1 10S 3 10S B2 B2 B 0 1 N N N 13.498 4.840 24.076 -3.033 -4.102 -2.506 B2 10S 4 10S C2 C2 C 0 1 N N N 12.854 1.360 26.240 -2.055 -1.703 0.787 C2 10S 5 10S O2 O2 O 0 1 N N N 15.346 7.348 22.114 -4.820 -6.148 -4.243 O2 10S 6 10S B3 B3 B 0 1 N N N 15.104 4.166 24.025 -1.582 -4.826 -1.943 B3 10S 7 10S C3 C3 C 0 1 N N N 11.496 1.502 26.932 -1.507 -0.433 0.077 C3 10S 8 10S O3 O3 O 0 1 N N N 16.718 8.244 19.739 -4.841 -5.485 -6.969 O3 10S 9 10S B4 B4 B 0 1 N N N 15.808 4.418 25.624 -1.931 -5.641 -0.475 B4 10S 10 10S C4 C4 C 0 1 N N N 11.047 0.110 27.397 -1.227 0.688 1.118 C4 10S 11 10S O4 O4 O 0 1 N N N 14.520 4.263 18.551 -8.603 -4.479 -8.912 O4 10S 12 10S B5 B5 B 0 1 N N N 14.613 5.292 26.615 -3.599 -5.423 -0.129 B5 10S 13 10S C5 C5 C 0 1 N N N 9.591 0.154 27.872 -0.687 2.017 0.514 C5 10S 14 10S B6 B6 B 0 1 N N N 12.468 4.008 25.176 -3.511 -2.896 -1.329 B6 10S 15 10S C6 C6 C 0 1 N N N 8.646 -1.809 26.557 0.310 4.388 0.817 C6 10S 16 10S B7 B7 B 0 1 N N N 13.668 3.131 24.189 -1.845 -3.118 -1.678 B7 10S 17 10S C7 C7 C 0 1 N N N 7.710 -1.124 28.874 -1.507 3.510 2.454 C7 10S 18 10S B8 B8 B 0 1 N N N 15.117 2.838 25.183 -1.164 -4.069 -0.423 B8 10S 19 10S C8 C8 C 0 1 N N N 7.099 -2.494 29.207 -1.302 4.535 3.593 C8 10S 20 10S B9 B9 B 0 1 N N N 14.811 3.544 26.800 -2.412 -4.440 0.698 B9 10S 21 10S C9 C9 C 0 1 N N N 8.960 -1.247 27.962 -0.276 3.130 1.553 C9 10S 22 10S B10 B10 B 0 1 N N N 13.172 4.269 26.797 -3.861 -3.715 0.138 B10 10S 23 10S C10 C10 C 0 1 N N N 7.640 -0.952 25.781 1.583 4.156 -0.037 C10 10S 24 10S C21 C21 C 0 1 N N N 14.777 5.609 24.929 -3.066 -5.590 -1.716 C21 10S 25 10S C22 C22 C 0 1 N N N 15.261 6.997 24.447 -3.335 -6.924 -2.481 C22 10S 26 10S C23 C23 C 0 1 N N N 14.477 7.429 23.217 -4.716 -7.083 -3.154 C23 10S 27 10S C24 C24 C 0 1 N N N 14.709 7.998 21.050 -6.040 -6.235 -4.999 C24 10S 28 10S C25 C25 C 0 1 N N S 15.431 7.674 19.752 -6.001 -5.227 -6.177 C25 10S 29 10S C26 C26 C 0 1 N N N 15.567 6.167 19.552 -7.291 -5.323 -7.042 C26 10S 30 10S C27 C27 C 0 1 N N N 14.346 5.633 18.833 -7.373 -4.313 -8.212 C27 10S 31 10S H10 H10 H 0 1 N N N 7.459 -1.402 24.794 1.894 5.105 -0.498 H10 10S 32 10S H10A H10A H 0 0 N N N 6.694 -0.901 26.340 2.392 3.779 0.606 H10A 10S 33 10S H10B H10B H 0 0 N N N 8.045 0.063 25.652 1.367 3.419 -0.825 H10B 10S 34 10S HB10 HB10 H 0 0 N N N 12.517 4.369 27.667 -4.696 -3.308 0.900 HB10 10S 35 10S H25 H25 H 0 1 N N N 14.838 8.078 18.918 -5.946 -4.212 -5.757 H25 10S 36 10S H2 H2 H 0 1 N N N 12.719 0.796 25.305 -2.985 -1.415 1.299 H2 10S 37 10S H22 H22 H 0 1 N N N 15.111 7.733 25.250 -2.571 -7.015 -3.267 H22 10S 38 10S H2A H2A H 0 1 N N N 13.536 0.810 26.905 -1.306 -2.010 1.532 H2A 10S 39 10S H22A H22A H 0 0 N N N 16.330 6.942 24.195 -3.220 -7.748 -1.761 H22A 10S 40 10S H3 H3 H 0 1 N N N 11.588 2.172 27.799 -0.572 -0.684 -0.446 H3 10S 41 10S H23 H23 H 0 1 N N N 14.123 8.463 23.341 -5.509 -6.882 -2.419 H23 10S 42 10S H3A H3A H 0 1 N N N 10.760 1.914 26.226 -2.250 -0.075 -0.651 H3A 10S 43 10S H23A H23A H 0 0 N N N 13.616 6.762 23.067 -4.823 -8.108 -3.537 H23A 10S 44 10S H4 H4 H 0 1 N N N 11.135 -0.598 26.560 -2.167 0.908 1.645 H4 10S 45 10S H24 H24 H 0 1 N N N 13.665 7.657 20.984 -6.152 -7.255 -5.395 H24 10S 46 10S H4A H4A H 0 1 N N N 11.690 -0.221 28.226 -0.484 0.311 1.836 H4A 10S 47 10S H24A H24A H 0 0 N N N 14.729 9.085 21.219 -6.892 -5.999 -4.345 H24A 10S 48 10S H5 H5 H 0 1 N N N 9.558 0.621 28.868 0.200 1.776 -0.090 H5 10S 49 10S H5A H5A H 0 1 N N N 9.007 0.760 27.164 -1.471 2.435 -0.135 H5A 10S 50 10S H6 H6 H 0 1 N N N 9.582 -1.858 25.982 -0.473 4.781 0.151 H6 10S 51 10S H26 H26 H 0 1 N N N 16.465 5.958 18.952 -7.344 -6.338 -7.463 H26 10S 52 10S H6A H6A H 0 1 N N N 8.231 -2.822 26.669 0.553 5.140 1.582 H6A 10S 53 10S H26A H26A H 0 0 N N N 15.658 5.675 20.532 -8.156 -5.153 -6.384 H26A 10S 54 10S H7 H7 H 0 1 N N N 6.953 -0.514 28.358 -1.870 2.580 2.916 H7 10S 55 10S H27 H27 H 0 1 N N N 14.206 6.185 17.892 -6.534 -4.486 -8.903 H27 10S 56 10S H7A H7A H 0 1 N N N 8.003 -0.629 29.812 -2.283 3.916 1.788 H7A 10S 57 10S H27A H27A H 0 0 N N N 13.460 5.765 19.471 -7.315 -3.289 -7.814 H27A 10S 58 10S H8 H8 H 0 1 N N N 6.219 -2.356 29.853 -2.253 4.689 4.124 H8 10S 59 10S H8A H8A H 0 1 N N N 6.796 -2.996 28.276 -0.547 4.155 4.297 H8A 10S 60 10S H8B H8B H 0 1 N N N 7.845 -3.111 29.730 -0.960 5.491 3.169 H8B 10S 61 10S HB1 HB1 H 0 1 N N N 12.616 6.610 25.633 -5.421 -4.598 -1.725 HB1 10S 62 10S HB2 HB2 H 0 1 N N N 13.069 5.387 23.151 -3.256 -3.973 -3.678 HB2 10S 63 10S HB3 HB3 H 0 1 N N N 15.674 4.281 23.094 -0.748 -5.235 -2.702 HB3 10S 64 10S HB4 HB4 H 0 1 N N N 16.821 4.616 25.665 -1.354 -6.647 -0.161 HB4 10S 65 10S HB5 HB5 H 0 1 N N N 14.934 6.098 27.271 -4.240 -6.264 0.440 HB5 10S 66 10S HB6 HB6 H 0 1 N N N 11.338 3.952 24.868 -4.089 -1.892 -1.641 HB6 10S 67 10S HB7 HB7 H 0 1 N N N 13.333 2.502 23.255 -1.207 -2.285 -2.257 HB7 10S 68 10S HB8 HB8 H 0 1 N N N 15.739 1.980 24.961 -0.023 -3.923 -0.076 HB8 10S 69 10S HB9 HB9 H 0 1 N N N 15.284 3.115 27.723 -2.185 -4.563 1.870 HB9 10S 70 10S HO1 HO1 H 0 1 N N N 9.453 -3.016 28.612 1.012 3.247 3.033 HO1 10S 71 10S HO3 HO3 H 0 1 N N N 17.151 8.030 18.921 -4.809 -4.872 -7.694 HO3 10S 72 10S HO4 HO4 H 0 1 N N N 13.752 3.932 18.100 -8.647 -3.856 -9.628 HO4 10S 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 10S B1 B2 SING N N 1 10S B1 B5 SING N N 2 10S B1 B6 SING N N 3 10S B1 B10 SING N N 4 10S B1 C21 SING N N 5 10S B1 HB1 SING N N 6 10S C1 C2 SING N N 7 10S C1 B6 SING N N 8 10S C1 B7 SING N N 9 10S C1 B8 SING N N 10 10S C1 B9 SING N N 11 10S C1 B10 SING N N 12 10S O1 C9 SING N N 13 10S O1 HO1 SING N N 14 10S B2 B3 SING N N 15 10S B2 B6 SING N N 16 10S B2 B7 SING N N 17 10S B2 C21 SING N N 18 10S B2 HB2 SING N N 19 10S C2 C3 SING N N 20 10S C2 H2 SING N N 21 10S C2 H2A SING N N 22 10S O2 C23 SING N N 23 10S O2 C24 SING N N 24 10S B3 B4 SING N N 25 10S B3 B7 SING N N 26 10S B3 B8 SING N N 27 10S B3 C21 SING N N 28 10S B3 HB3 SING N N 29 10S C3 C4 SING N N 30 10S C3 H3 SING N N 31 10S C3 H3A SING N N 32 10S O3 C25 SING N N 33 10S O3 HO3 SING N N 34 10S B4 B5 SING N N 35 10S B4 B8 SING N N 36 10S B4 B9 SING N N 37 10S B4 C21 SING N N 38 10S B4 HB4 SING N N 39 10S C4 C5 SING N N 40 10S C4 H4 SING N N 41 10S C4 H4A SING N N 42 10S O4 C27 SING N N 43 10S O4 HO4 SING N N 44 10S B5 B9 SING N N 45 10S B5 B10 SING N N 46 10S B5 C21 SING N N 47 10S B5 HB5 SING N N 48 10S C5 C9 SING N N 49 10S C5 H5 SING N N 50 10S C5 H5A SING N N 51 10S B6 B7 SING N N 52 10S B6 B10 SING N N 53 10S B6 HB6 SING N N 54 10S C6 C9 SING N N 55 10S C6 C10 SING N N 56 10S C6 H6 SING N N 57 10S C6 H6A SING N N 58 10S B7 B8 SING N N 59 10S B7 HB7 SING N N 60 10S C7 C8 SING N N 61 10S C7 C9 SING N N 62 10S C7 H7 SING N N 63 10S C7 H7A SING N N 64 10S B8 B9 SING N N 65 10S B8 HB8 SING N N 66 10S C8 H8 SING N N 67 10S C8 H8A SING N N 68 10S C8 H8B SING N N 69 10S B9 B10 SING N N 70 10S B9 HB9 SING N N 71 10S B10 HB10 SING N N 72 10S C10 H10 SING N N 73 10S C10 H10A SING N N 74 10S C10 H10B SING N N 75 10S C21 C22 SING N N 76 10S C22 C23 SING N N 77 10S C22 H22 SING N N 78 10S C22 H22A SING N N 79 10S C23 H23 SING N N 80 10S C23 H23A SING N N 81 10S C24 C25 SING N N 82 10S C24 H24 SING N N 83 10S C24 H24A SING N N 84 10S C25 C26 SING N N 85 10S C25 H25 SING N N 86 10S C26 C27 SING N N 87 10S C26 H26 SING N N 88 10S C26 H26A SING N N 89 10S C27 H27 SING N N 90 10S 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 10S 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-/m0/s1" 10S InChIKey InChI 1.03 CZLKNINFVMBXBM-AWEZNQCLSA-N 10S 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" 10S 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" 10S 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" 10S 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 10S "Create component" 2011-11-28 PDBJ 10S "Modify formula" 2012-01-30 PDBJ #