data_9UK # _chem_comp.id 9UK _chem_comp.name cobaltcarborane _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C5 H5 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 2017-07-14 _chem_comp.pdbx_modified_date 2018-07-27 _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 410.702 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9UK _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 5OGP _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 9UK B7 B1 B 0 1 N N N -4.143 8.788 15.242 -4.143 8.788 15.242 B7 9UK 1 9UK CO CO1 CO 0 0 N N N -3.589 6.716 12.629 -3.589 6.716 12.629 CO 9UK 2 9UK B8 B2 B 0 1 N N N -5.385 9.201 14.015 -5.385 9.201 14.015 B8 9UK 3 9UK B4 B3 B 0 1 N N N -2.809 9.903 12.966 -2.809 9.903 12.966 B4 9UK 4 9UK B9 B4 B 0 1 N N N -4.560 9.907 12.610 -4.560 9.907 12.610 B9 9UK 5 9UK B5 B5 B 0 1 N N N -2.564 9.213 14.585 -2.564 9.213 14.585 B5 9UK 6 9UK B12 B6 B 0 1 N N N -4.117 6.093 10.740 -4.117 6.093 10.740 B12 9UK 7 9UK B11 B7 B 0 1 N N N -1.760 4.466 11.048 -1.760 4.466 11.048 B11 9UK 8 9UK B6 B8 B 0 1 N N N -3.974 10.254 14.271 -3.974 10.254 14.271 B6 9UK 9 9UK C2 C1 C 0 1 N N R -4.629 7.744 14.043 -4.629 7.744 14.043 C2 9UK 10 9UK O2 O1 O 0 1 N N N -6.035 3.449 16.124 -6.035 3.449 16.124 O2 9UK 11 9UK B93 B9 B 0 1 N N N -3.479 8.669 11.854 -3.479 8.669 11.854 B93 9UK 12 9UK B3 B10 B 0 1 N N N -2.229 8.227 13.107 -2.229 8.227 13.107 B3 9UK 13 9UK B2 B11 B 0 1 N N N -5.091 8.218 12.517 -5.091 8.218 12.517 B2 9UK 14 9UK C93 C2 C 0 1 N N S -3.112 7.616 14.420 -3.112 7.616 14.420 C93 9UK 15 9UK S S1 S 0 1 N N N -4.805 2.739 16.394 -4.805 2.739 16.394 S 9UK 16 9UK O1 O2 O 0 1 N N N -3.995 3.207 17.529 -3.995 3.207 17.529 O1 9UK 17 9UK N2 N1 N 0 1 N N N -4.875 1.151 16.280 -4.875 1.151 16.280 N2 9UK 18 9UK N1 N2 N 0 1 N N N -3.888 3.006 14.986 -3.888 3.006 14.986 N1 9UK 19 9UK C3 C3 C 0 1 N N N -3.825 4.390 14.545 -3.825 4.390 14.545 C3 9UK 20 9UK C95 C4 C 0 1 N N R -3.609 4.682 13.075 -3.609 4.682 13.075 C95 9UK 21 9UK B95 B12 B 0 1 N N N -2.094 5.260 12.593 -2.094 5.260 12.593 B95 9UK 22 9UK B B13 B 0 1 N N N -2.553 3.540 12.315 -2.553 3.540 12.315 B 9UK 23 9UK B94 B14 B 0 1 N N N -2.342 6.159 11.050 -2.342 6.159 11.050 B94 9UK 24 9UK B17 B15 B 0 1 N N N -3.022 4.979 9.891 -3.022 4.979 9.891 B17 9UK 25 9UK B15 B16 B 0 1 N N N -3.123 3.383 10.657 -3.123 3.383 10.657 B15 9UK 26 9UK B16 B17 B 0 1 N N N -4.572 4.377 10.509 -4.572 4.377 10.509 B16 9UK 27 9UK C94 C5 C 0 1 N N R -4.761 5.145 12.027 -4.761 5.145 12.027 C94 9UK 28 9UK B14 B18 B 0 1 N N N -4.282 3.478 11.988 -4.282 3.478 11.988 B14 9UK 29 9UK H2 H2 H 0 1 N N N -3.977 0.762 16.485 -3.977 0.762 16.485 H2 9UK 30 9UK H3 H3 H 0 1 N N N -5.547 0.799 16.932 -5.547 0.799 16.932 H3 9UK 31 9UK H4 H4 H 0 1 N N N -2.954 2.694 15.160 -2.954 2.694 15.160 H4 9UK 32 9UK H5 H5 H 0 1 N N N -4.776 4.863 14.832 -4.776 4.863 14.832 H5 9UK 33 9UK H6 H6 H 0 1 N N N -2.999 4.866 15.093 -2.999 4.866 15.093 H6 9UK 34 # 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 9UK B7 B8 SING N N 1 9UK B7 B5 SING N N 2 9UK B7 B6 SING N N 3 9UK B7 C2 SING N N 4 9UK CO B12 SING N N 5 9UK CO C2 SING N N 6 9UK CO B93 SING N N 7 9UK CO B3 SING N N 8 9UK CO B2 SING N N 9 9UK CO C93 SING N N 10 9UK CO C95 SING N N 11 9UK CO B95 SING N N 12 9UK CO B94 SING N N 13 9UK CO C94 SING N N 14 9UK B8 B9 SING N N 15 9UK B8 B6 SING N N 16 9UK B8 C2 SING N N 17 9UK B4 B9 SING N N 18 9UK B4 B5 SING N N 19 9UK B4 B6 SING N N 20 9UK B4 B93 SING N N 21 9UK B4 B3 SING N N 22 9UK B9 B2 SING N N 23 9UK B5 B6 SING N N 24 9UK B5 C93 SING N N 25 9UK B12 B17 SING N N 26 9UK B12 B16 SING N N 27 9UK B12 C94 SING N N 28 9UK B11 B95 SING N N 29 9UK B11 B SING N N 30 9UK B11 B94 SING N N 31 9UK B11 B17 SING N N 32 9UK B11 B15 SING N N 33 9UK C2 B2 SING N N 34 9UK C2 C93 SING N N 35 9UK O2 S DOUB N N 36 9UK B3 C93 SING N N 37 9UK S O1 DOUB N N 38 9UK S N2 SING N N 39 9UK S N1 SING N N 40 9UK N1 C3 SING N N 41 9UK C3 C95 SING N N 42 9UK C95 B95 SING N N 43 9UK C95 B SING N N 44 9UK C95 C94 SING N N 45 9UK B B15 SING N N 46 9UK B B14 SING N N 47 9UK B94 B17 SING N N 48 9UK B17 B15 SING N N 49 9UK B17 B16 SING N N 50 9UK B15 B16 SING N N 51 9UK B15 B14 SING N N 52 9UK B16 C94 SING N N 53 9UK B16 B14 SING N N 54 9UK C94 B14 SING N N 55 9UK N2 H2 SING N N 56 9UK N2 H3 SING N N 57 9UK N1 H4 SING N N 58 9UK C3 H5 SING N N 59 9UK C3 H6 SING N N 60 # 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 InChI InChI 1.03 "InChI=1S/C3H5B9N2O2S.C2HB9.Co/c13-17(15,16)14-1-2-3-6-9(3)8(3)7(2)10(4-2)5-11(6,9,10)12(7,8,9)10;3-11-4-1-2-5-6(11)8(2)9(2)7(1,11)10(8,9)11;/h14H,1H2,(H2,13,15,16);3H;/q+2;+3;-5/t2-,3?;;/m1../s1" 9UK InChIKey InChI 1.03 PEWSPLOUYVACJS-IPBARVNRSA-N 9UK SMILES_CANONICAL CACTVS 3.385 "B[B]123B4B5[C@@]67[B+]48[B]19[B]2([B-]689)[C@]7%10B3[Co]5%10%11B%12[C@]%13(CN[S](N)(=O)=O)[B-]%14%15[B+]%16%17[C@@]%13%18B%19[B]%20%21%22B%11[B]%12%14%20[B]%15%16%21[B]%17%18%19%22" 9UK SMILES CACTVS 3.385 "B[B]123B4B5[C]67[B+]48[B]19[B]2([B-]689)[C]7%10B3[Co]5%10%11B%12[C]%13(CN[S](N)(=O)=O)[B-]%14%15[B+]%16%17[C]%13%18B%19[B]%20%21%22B%11[B]%12%14%20[B]%15%16%21[B]%17%18%19%22" 9UK SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "[B]1B234B5B6[Co]17891%10%11(B2[C@]72C866B55B33B65B432)B2B345B9C11(B33B446B522B%105B242C%1151B623)CNS(=O)(=O)N" 9UK SMILES "OpenEye OEToolkits" 2.0.6 "[B]1B234B5B6[Co]17891%10%11(B2C72C866B55B33B65B432)B2B345B9C11(B33B446B522B%105B242C%1151B623)CNS(=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 9UK "Create component" 2017-07-14 EBI 9UK "Initial release" 2018-08-01 RCSB #