data_B8B # _chem_comp.id B8B _chem_comp.name cobaltcarborane _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H7 B18 Co N2 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-09-21 _chem_comp.pdbx_modified_date 2019-05-13 _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 424.728 _chem_comp.one_letter_code ? _chem_comp.three_letter_code B8B _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 5OGN _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 B8B S S1 S 0 1 N N N 6.182 1.922 -38.708 6.182 1.922 -38.708 S B8B 1 B8B O1 O1 O 0 1 N N N 5.805 1.313 -37.478 5.805 1.313 -37.478 O1 B8B 2 B8B N1 N1 N 0 1 N N N 5.165 1.298 -39.977 5.165 1.298 -39.977 N1 B8B 3 B8B C1 C1 C 0 1 N N N 3.046 0.527 -40.580 3.046 0.527 -40.580 C1 B8B 4 B8B C2 C2 C 0 1 N N N 3.756 1.408 -39.570 3.756 1.408 -39.570 C2 B8B 5 B8B C3 C3 C 0 1 N N R 0.725 -0.996 -40.495 0.725 -0.996 -40.495 C3 B8B 6 B8B C4 C4 C 0 1 N N N 1.511 0.457 -40.494 1.511 0.457 -40.494 C4 B8B 7 B8B O3 O2 O 0 1 N N N 5.953 3.446 -38.719 5.953 3.446 -38.719 O3 B8B 8 B8B N2 N2 N 0 1 N N N 7.626 1.497 -39.238 7.626 1.497 -39.238 N2 B8B 9 B8B CO CO1 CO 0 0 N N N 0.667 -0.072 -42.322 0.667 -0.072 -42.322 CO B8B 10 B8B C16 C5 C 0 1 N N S 2.122 0.675 -43.651 2.122 0.675 -43.651 C16 B8B 11 B8B B8 B1 B 0 1 N N N 0.473 1.663 -41.180 0.473 1.663 -41.180 B8 B8B 12 B8B C17 C6 C 0 1 N N S 2.393 -1.036 -43.253 2.393 -1.036 -43.253 C17 B8B 13 B8B B7 B2 B 0 1 N N N 2.944 -0.413 -44.809 2.944 -0.413 -44.809 B7 B8B 14 B8B B5 B3 B 0 1 N N N 1.743 -0.888 -46.038 1.743 -0.888 -46.038 B5 B8B 15 B8B B6 B4 B 0 1 N N N 1.745 0.766 -45.388 1.745 0.766 -45.388 B6 B8B 16 B8B B4 B5 B 0 1 N N N 0.213 -0.072 -45.659 0.213 -0.072 -45.659 B4 B8B 17 B8B B18 B6 B 0 1 N N N 0.845 -1.854 -43.463 0.845 -1.854 -43.463 B18 B8B 18 B8B B2 B7 B 0 1 N N N 2.119 -2.008 -44.709 2.119 -2.008 -44.709 B2 B8B 19 B8B B1 B8 B 0 1 N N N 0.429 -1.769 -45.205 0.429 -1.769 -45.205 B1 B8B 20 B8B B16 B9 B 0 1 N N N -0.850 -0.889 -41.132 -0.850 -0.889 -41.132 B16 B8B 21 B8B B9 B10 B 0 1 N N N -1.086 0.839 -41.562 -1.086 0.839 -41.562 B9 B8B 22 B8B B13 B11 B 0 1 N N N -1.717 0.175 -40.018 -1.717 0.175 -40.018 B13 B8B 23 B8B B11 B12 B 0 1 N N N -0.566 -1.007 -39.371 -0.566 -1.007 -39.371 B11 B8B 24 B8B B14 B13 B 0 1 N N N -0.914 1.776 -40.049 -0.914 1.776 -40.049 B14 B8B 25 B8B B15 B14 B 0 1 N N N 0.728 1.546 -39.408 0.728 1.546 -39.408 B15 B8B 26 B8B B12 B15 B 0 1 N N N -0.627 0.641 -38.696 -0.627 0.641 -38.696 B12 B8B 27 B8B B10 B16 B 0 1 N N N 0.933 -0.159 -38.988 0.933 -0.159 -38.988 B10 B8B 28 B8B B0 B17 B 0 1 N N N 0.509 0.788 -44.196 0.509 0.788 -44.196 B0 B8B 29 B8B B3 B18 B 0 1 N N N -0.227 -0.663 -44.085 -0.227 -0.663 -44.085 B3 B8B 30 B8B H1 H1 H 0 1 N N N 5.313 1.826 -40.813 5.313 1.826 -40.813 H1 B8B 31 B8B H2 H2 H 0 1 N N N 3.305 0.898 -41.583 3.305 0.898 -41.583 H2 B8B 32 B8B H3 H3 H 0 1 N N N 3.432 -0.496 -40.456 3.432 -0.496 -40.456 H3 B8B 33 B8B H4 H4 H 0 1 N N N 3.609 1.035 -38.546 3.609 1.035 -38.546 H4 B8B 34 B8B H5 H5 H 0 1 N N N 3.405 2.448 -39.635 3.405 2.448 -39.635 H5 B8B 35 B8B H6 H6 H 0 1 N N N 7.816 1.965 -40.101 7.816 1.965 -40.101 H6 B8B 36 B8B H7 H7 H 0 1 N N N 8.317 1.752 -38.562 8.317 1.752 -38.562 H7 B8B 37 # # 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 B8B S O1 DOUB N N 1 B8B S N1 SING N N 2 B8B S O3 DOUB N N 3 B8B S N2 SING N N 4 B8B N1 C2 SING N N 5 B8B C1 C2 SING N N 6 B8B C1 C4 SING N N 7 B8B C3 C4 SING N N 8 B8B C3 CO SING N N 9 B8B C3 B16 SING N N 10 B8B C3 B11 SING N N 11 B8B C3 B10 SING N N 12 B8B C4 CO SING N N 13 B8B C4 B8 SING N N 14 B8B C4 B15 SING N N 15 B8B C4 B10 SING N N 16 B8B CO C16 SING N N 17 B8B CO B8 SING N N 18 B8B CO C17 SING N N 19 B8B CO B18 SING N N 20 B8B CO B16 SING N N 21 B8B CO B9 SING N N 22 B8B CO B0 SING N N 23 B8B CO B3 SING N N 24 B8B C16 B0 SING N N 25 B8B B8 B14 SING N N 26 B8B B8 B15 SING N N 27 B8B B7 B5 SING N N 28 B8B B7 B6 SING N N 29 B8B B5 B6 SING N N 30 B8B B5 B4 SING N N 31 B8B B5 B2 SING N N 32 B8B B5 B1 SING N N 33 B8B B6 B4 SING N N 34 B8B B6 B0 SING N N 35 B8B B4 B1 SING N N 36 B8B B4 B0 SING N N 37 B8B B4 B3 SING N N 38 B8B B18 B2 SING N N 39 B8B B18 B1 SING N N 40 B8B B18 B3 SING N N 41 B8B B2 B1 SING N N 42 B8B B1 B3 SING N N 43 B8B B16 B13 SING N N 44 B8B B16 B11 SING N N 45 B8B B9 B14 SING N N 46 B8B B13 B11 SING N N 47 B8B B13 B14 SING N N 48 B8B B13 B12 SING N N 49 B8B B11 B12 SING N N 50 B8B B11 B10 SING N N 51 B8B B14 B15 SING N N 52 B8B B14 B12 SING N N 53 B8B B15 B12 SING N N 54 B8B B15 B10 SING N N 55 B8B B12 B10 SING N N 56 B8B B0 B3 SING N N 57 B8B N1 H1 SING N N 58 B8B C1 H2 SING N N 59 B8B C1 H3 SING N N 60 B8B C2 H4 SING N N 61 B8B C2 H5 SING N N 62 B8B N2 H6 SING N N 63 B8B N2 H7 SING N N 64 B8B B9 B16 SING N N 65 B8B B9 B13 SING N N 66 B8B B9 B8 SING N N 67 B8B C16 B6 SING N N 68 B8B C16 B7 SING N N 69 B8B C17 C16 SING N N 70 B8B C17 B7 SING N N 71 B8B C17 B18 SING N N 72 B8B C17 B2 SING N N 73 B8B B7 B2 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 B8B InChI InChI 1.03 "InChI=1S/C4H7B9N2O2S.C2B9.Co/c14-18(16,17)15-2-1-4-3-5-7-6(4)10(4)8(3,4)9(3,5)11(5,7)12(6,7,10)13(8,9,10)11;1-2-4-5-3(1)7(1)6(1,2)8(2,4)10(4,5)9(3,5,7)11(6,7,8)10;/h15H,1-2H2,(H2,14,16,17);;/q2*-3;+6" B8B InChIKey InChI 1.03 XNSHSPCCSMHWNL-UHFFFAOYSA-N B8B SMILES_CANONICAL CACTVS 3.385 "N[S](=O)(=O)NCC[C]1234[C@]56[B]789[B]15%10[B]7%11%12[B]8%13%14[B]69%15[B]%13%16%17[B]%11%14%18[B]2%10%12[B]3%16%18[Co]4%15%17%19%20[B]%21%22%23[C@@]%24%25[C@]%26%27[B]%24%28%29[B]%21%25%30[B]%28%31%32[B]%26%29%33[B]%19%27%34[B]%31%33%35[B]%22%30%32[B]%20%23%34%35" B8B SMILES CACTVS 3.385 "N[S](=O)(=O)NCC[C]1234[C]56[B]789[B]15%10[B]7%11%12[B]8%13%14[B]69%15[B]%13%16%17[B]%11%14%18[B]2%10%12[B]3%16%18[Co]4%15%17%19%20[B]%21%22%23[C]%24%25[C]%26%27[B]%24%28%29[B]%21%25%30[B]%28%31%32[B]%26%29%33[B]%19%27%34[B]%31%33%35[B]%22%30%32[B]%20%23%34%35" B8B SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "B1234B567B189B212B33%10B454B656B787B911C232C4%105[Co]76121234B567B118B559B66%10B272B667B%1055B911B565C318C4752CCNS(=O)(=O)N" B8B SMILES "OpenEye OEToolkits" 2.0.7 "B1234B567B189B212B33%10B454B656B787B911C232C4%105[Co]76121234B567B118B559B66%10B272B667B%1055B911B565C318C4752CCNS(=O)(=O)N" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site B8B "Create component" 2017-09-21 EBI B8B "Initial release" 2018-08-01 RCSB B8B "Other modification" 2019-05-10 EBI B8B "Modify atom id" 2019-05-11 EBI B8B "Other modification" 2019-05-12 EBI B8B "Other modification" 2019-05-13 EBI ##