data_9UK # _chem_comp.id 9UK _chem_comp.name cobaltcarborane _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C5 H26 B18 Co N2 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge ? _chem_comp.pdbx_initial_date 2017-07-14 _chem_comp.pdbx_modified_date 2026-09-03 _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 431.868 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ? _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details MetalCoord _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 5OGP _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI _chem_comp.pdbx_pcm ? _chem_comp.pdbx_comp_type "metal-containing ligand" # 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.pdbx_n_terminal_atom_flag _chem_comp_atom.pdbx_backbone_atom_flag _chem_comp_atom.pdbx_c_terminal_atom_flag _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 9UK B7 B1 B 0 1 N N N N N N -4.143 8.788 15.242 -4.184 8.814 14.950 B7 9UK 1 9UK CO CO1 CO ? 0 N N N N N N -3.589 6.716 12.629 -3.602 6.691 12.703 CO 9UK 2 9UK B8 B2 B 0 1 N N N N N N -5.385 9.201 14.015 -5.170 9.192 13.820 B8 9UK 3 9UK B4 B3 B 0 1 N N N N N N -2.809 9.903 12.966 -2.852 9.739 13.048 B4 9UK 4 9UK B9 B4 B 0 1 N N N N N N -4.560 9.907 12.610 -4.343 9.759 12.642 B9 9UK 5 9UK B5 B5 B 0 1 N N N N N N -2.564 9.213 14.585 -2.752 9.161 14.479 B5 9UK 6 9UK B12 B6 B 0 1 N N N N N N -4.117 6.093 10.740 -4.064 5.954 10.837 B12 9UK 7 9UK B11 B7 B 0 1 N N N N N N -1.760 4.466 11.048 -1.981 4.546 11.059 B11 9UK 8 9UK B6 B8 B 0 1 N N N N N N -3.974 10.254 14.271 -3.936 10.086 14.100 B6 9UK 9 9UK C2 C1 C 0 1 N N N N N N -4.629 7.744 14.043 -4.753 7.711 14.022 C2 9UK 10 9UK O2 O1 O 0 1 N N N N N N -6.035 3.449 16.124 -5.986 2.834 16.058 O2 9UK 11 9UK B93 B9 B 0 1 N N N N N N -3.479 8.669 11.854 -3.416 8.627 12.127 B93 9UK 12 9UK B3 B10 B 0 1 N N N N N N -2.229 8.227 13.107 -2.399 8.273 13.260 B3 9UK 13 9UK B2 B11 B 0 1 N N N N N N -5.091 8.218 12.517 -4.878 8.307 12.583 B2 9UK 14 9UK C93 C2 C 0 1 N N N N N N -3.112 7.616 14.420 -3.247 7.692 14.437 C93 9UK 15 9UK S S1 S 0 1 N N N N N N -4.805 2.739 16.394 -4.618 2.416 16.080 S 9UK 16 9UK O1 O2 O 0 1 N N N N N N -3.995 3.207 17.529 -3.813 2.784 17.203 O1 9UK 17 9UK N2 N1 N 0 1 N N N N N N -4.875 1.151 16.280 -4.628 0.818 16.021 N2 9UK 18 9UK N1 N2 N 0 1 N N N N N N -3.888 3.006 14.986 -3.869 2.919 14.734 N1 9UK 19 9UK C3 C3 C 0 1 N N N N N N -3.825 4.390 14.545 -3.837 4.366 14.455 C3 9UK 20 9UK C95 C4 C 0 1 N N N N N N -3.609 4.682 13.075 -3.577 4.663 12.993 C95 9UK 21 9UK B95 B12 B 0 1 N N N N N N -2.094 5.260 12.593 -2.211 5.193 12.447 B95 9UK 22 9UK B B13 B 0 1 N N N N N N -2.553 3.540 12.315 -2.633 3.723 12.196 B 9UK 23 9UK B94 B14 B 0 1 N N N N N N -2.342 6.159 11.050 -2.530 5.993 11.141 B94 9UK 24 9UK B17 B15 B 0 1 N N N N N N -3.022 4.979 9.891 -3.097 5.002 10.091 B17 9UK 25 9UK B15 B16 B 0 1 N N N N N N -3.123 3.383 10.657 -3.167 3.600 10.747 B15 9UK 26 9UK B16 B17 B 0 1 N N N N N N -4.572 4.377 10.509 -4.444 4.469 10.633 B16 9UK 27 9UK C94 C5 C 0 1 N N N N N N -4.761 5.145 12.027 -4.696 5.138 12.010 C94 9UK 28 9UK B14 B18 B 0 1 N N N N N N -4.282 3.478 11.988 -4.158 3.687 11.934 B14 9UK 29 9UK H2 H2 H 0 1 N N N N N N -3.977 0.762 16.485 -3.815 0.455 16.023 H2 9UK 30 9UK H3 H3 H 0 1 N N N N N N -5.547 0.799 16.932 -5.206 0.487 15.430 H3 9UK 31 9UK H4 H4 H 0 1 N N N N N N -2.954 2.694 15.160 -3.933 2.360 14.070 H4 9UK 32 9UK H5 H5 H 0 1 N N N N N N -4.776 4.863 14.832 -3.143 4.770 14.989 H5 9UK 33 9UK H6 H6 H 0 1 N N N N N N -2.999 4.866 15.093 -4.685 4.754 14.703 H6 9UK 34 9UK H1 H1 H 0 1 N N N N N N ? ? ? -5.721 8.123 11.901 H1 9UK 35 9UK H7 H7 H 0 1 N N N N N N ? ? ? -1.331 8.062 13.098 H7 9UK 36 9UK H8 H8 H 0 1 N N N N N N ? ? ? -2.149 10.500 12.679 H8 9UK 37 9UK H9 H9 H 0 1 N N N N N N ? ? ? -1.977 9.489 15.187 H9 9UK 38 9UK H10 H10 H 0 1 N N N N N N ? ? ? -4.037 11.098 14.520 H10 9UK 39 9UK H11 H11 H 0 1 N N N N N N ? ? ? -4.473 8.880 16.009 H11 9UK 40 9UK H12 H12 H 0 1 N N N N N N ? ? ? -6.189 9.542 14.040 H12 9UK 41 9UK H13 H13 H 0 1 N N N N N N ? ? ? -4.742 10.536 11.973 H13 9UK 42 9UK H14 H14 H 0 1 N N N N N N ? ? ? -3.130 8.709 11.068 H14 9UK 43 9UK H15 H15 H 0 1 N N N N N N ? ? ? -5.516 7.061 14.475 H15 9UK 44 9UK H16 H16 H 0 1 N N N N N N ? ? ? -2.824 7.053 15.224 H16 9UK 45 9UK H17 H17 H 0 1 N N N N N N ? ? ? -0.965 4.329 10.697 H17 9UK 46 9UK H18 H18 H 0 1 N N N N N N ? ? ? -4.603 6.689 10.221 H18 9UK 47 9UK H19 H19 H 0 1 N N N N N N ? ? ? -4.796 2.828 12.187 H19 9UK 48 9UK H20 H20 H 0 1 N N N N N N ? ? ? -3.038 2.678 10.160 H20 9UK 49 9UK H21 H21 H 0 1 N N N N N N ? ? ? -5.270 4.184 9.964 H21 9UK 50 9UK H22 H22 H 0 1 N N N N N N ? ? ? -2.907 5.120 9.014 H22 9UK 51 9UK H23 H23 H 0 1 N N N N N N ? ? ? -1.858 6.765 10.737 H23 9UK 52 9UK H24 H24 H 0 1 N N N N N N ? ? ? -1.315 5.347 13.066 H24 9UK 53 9UK H25 H25 H 0 1 N N N N N N ? ? ? -2.097 2.888 12.672 H25 9UK 54 9UK H26 H26 H 0 1 N N N N N N ? ? ? -5.752 5.231 12.303 H26 9UK 55 # 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 _chem_comp_bond.pdbx_metal_coordination_flag _chem_comp_bond.pdbx_metal_pi_flag 9UK B7 B8 SING N N 1 N N 9UK B7 B5 SING N N 2 N N 9UK B7 B6 SING N N 3 N N 9UK B7 C2 SING N N 4 N N 9UK CO B12 SING N N 5 Y N 9UK CO C2 SING N N 6 Y N 9UK CO B93 SING N N 7 Y N 9UK CO B3 SING N N 8 Y N 9UK CO B2 SING N N 9 Y N 9UK CO C93 SING N N 10 Y N 9UK CO C95 SING N N 11 Y N 9UK CO B95 SING N N 12 Y N 9UK CO B94 SING N N 13 Y N 9UK CO C94 SING N N 14 Y N 9UK B8 B9 SING N N 15 N N 9UK B8 B6 SING N N 16 N N 9UK B8 C2 SING N N 17 N N 9UK B4 B9 SING N N 18 N N 9UK B4 B5 SING N N 19 N N 9UK B4 B6 SING N N 20 N N 9UK B4 B93 SING N N 21 N N 9UK B4 B3 SING N N 22 N N 9UK B9 B2 SING N N 23 N N 9UK B5 B6 SING N N 24 N N 9UK B5 C93 SING N N 25 N N 9UK B12 B17 SING N N 26 N N 9UK B12 B16 SING N N 27 N N 9UK B12 C94 SING N N 28 N N 9UK B11 B95 SING N N 29 N N 9UK B11 B SING N N 30 N N 9UK B11 B94 SING N N 31 N N 9UK B11 B17 SING N N 32 N N 9UK B11 B15 SING N N 33 N N 9UK C2 B2 SING N N 34 N N 9UK C2 C93 SING N N 35 N N 9UK O2 S DOUB N N 36 N N 9UK B3 C93 SING N N 37 N N 9UK S O1 DOUB N N 38 N N 9UK S N2 SING N N 39 N N 9UK S N1 SING N N 40 N N 9UK N1 C3 SING N N 41 N N 9UK C3 C95 SING N N 42 N N 9UK C95 B95 SING N N 43 N N 9UK C95 B SING N N 44 N N 9UK C95 C94 SING N N 45 N N 9UK B B15 SING N N 46 N N 9UK B B14 SING N N 47 N N 9UK B94 B17 SING N N 48 N N 9UK B17 B15 SING N N 49 N N 9UK B17 B16 SING N N 50 N N 9UK B15 B16 SING N N 51 N N 9UK B15 B14 SING N N 52 N N 9UK B16 C94 SING N N 53 N N 9UK B16 B14 SING N N 54 N N 9UK C94 B14 SING N N 55 N N 9UK N2 H2 SING N N 56 N N 9UK N2 H3 SING N N 57 N N 9UK N1 H4 SING N N 58 N N 9UK C3 H5 SING N N 59 N N 9UK C3 H6 SING N N 60 N N 9UK B95 B SING N N 61 N N 9UK B8 B2 SING N N 62 N N 9UK B2 B93 SING N N 63 N N 9UK B3 B5 SING N N 64 N N 9UK B93 B3 SING N N 65 N N 9UK B6 B9 SING N N 66 N N 9UK C93 B7 SING N N 67 N N 9UK B93 B9 SING N N 68 N N 9UK B94 B12 SING N N 69 N N 9UK B14 C95 SING N N 70 N N 9UK B95 B94 SING N N 71 N N 9UK H1 B2 SING N N 72 N N 9UK H7 B3 SING N N 73 N N 9UK H8 B4 SING N N 74 N N 9UK H9 B5 SING N N 75 N N 9UK H10 B6 SING N N 76 N N 9UK H11 B7 SING N N 77 N N 9UK H12 B8 SING N N 78 N N 9UK H13 B9 SING N N 79 N N 9UK H14 B93 SING N N 80 N N 9UK H15 C2 SING N N 81 N N 9UK H16 C93 SING N N 82 N N 9UK H17 B11 SING N N 83 N N 9UK H18 B12 SING N N 84 N N 9UK H19 B14 SING N N 85 N N 9UK H20 B15 SING N N 86 N N 9UK H21 B16 SING N N 87 N N 9UK H22 B17 SING N N 88 N N 9UK H23 B94 SING N N 89 N N 9UK H24 B95 SING N N 90 N N 9UK H25 B SING N N 91 N N 9UK H26 C94 SING N N 92 N N # 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 9UK SMILES ACDLabs 14.52 "NS(=O)(=O)NCC1234[BH]567[BH]89%10[BH]%11%12%13[BH]%14%15%16[BH]%122([BH]%11851)[CH]%1431[BH]%1623[BH]96([BH]%15%13%102)[Co]71125634[BH]347[BH]89%10[BH]331[BH]818[BH]99%11[BH]4%104[BH]772[BH]942[BH]1%111[CH]385[CH]7216" 9UK InChI InChI 1.06 "InChI=1S/C3H15B9N2O2S.C2H11B9.Co/c13-17(15,16)14-1-3-2-4-6-5(3)9(3)7(2,3)8(2,4)10(4,6)11(5,6,9)12(7,8,9)10;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;/h2,4-12,14H,1H2,(H2,13,15,16);1-11H;" 9UK InChIKey InChI 1.06 JBPLMJQOHXABSB-UHFFFAOYSA-N 9UK SMILES_CANONICAL CACTVS 3.385 "[Co].N[S](=O)(=O)NC[C]123[BH]45[BH]67[BH]89[CH]1%10[BH]8%11%12[BH]69%13[BH]47%14[BH]25%15[BH]3%10%11[BH]%12%13%14%15.[BH]%16%17%18[BH]%19%20[CH]%21%22[CH]%23%24[BH]%16%25[BH]%17%26%27[BH]%18%19%28[BH]%20%21%29[BH]%22%23%30[BH]%24%25%26[BH]%27%28%29%30" 9UK SMILES CACTVS 3.385 "[Co].N[S](=O)(=O)NC[C]123[BH]45[BH]67[BH]89[CH]1%10[BH]8%11%12[BH]69%13[BH]47%14[BH]25%15[BH]3%10%11[BH]%12%13%14%15.[BH]%16%17%18[BH]%19%20[CH]%21%22[CH]%23%24[BH]%16%25[BH]%17%26%27[BH]%18%19%28[BH]%20%21%29[BH]%22%23%30[BH]%24%25%26[BH]%27%28%29%30" 9UK SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "[BH]1234[BH]567[BH]189[BH]212[BH]33%10[BH]454[BH]656[BH]787[BH]911[CH]232[CH]4%105[Co]76121234[BH]567[BH]118[BH]559[BH]66%10[BH]272[BH]667[BH]%1055[BH]911[BH]565[CH]318C4752CNS(=O)(=O)N" 9UK SMILES "OpenEye OEToolkits" 3.1.0.0 "[BH]1234[BH]567[BH]189[BH]212[BH]33%10[BH]454[BH]656[BH]787[BH]911[CH]232[CH]4%105[Co]76121234[BH]567[BH]118[BH]559[BH]66%10[BH]272[BH]667[BH]%1055[BH]911[BH]565[CH]318C4752CNS(=O)(=O)N" # _pdbx_chem_comp_identifier.comp_id 9UK _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program ACDLabs _pdbx_chem_comp_identifier.program_version 14.52 _pdbx_chem_comp_identifier.identifier "Polycyclic part contains more than 20 rings!" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 9UK "Create component" 2017-07-14 EBI 9UK "Initial release" 2018-08-01 RCSB 9UK "Other modification" 2026-07-08 RCSB 9UK "Other modification" 2026-07-17 RCSB 9UK "Other modification" 2026-07-31 RCSB 9UK "Other modification" 2026-09-03 RCSB #