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 
# 
