data_CB5
# 
_chem_comp.id                                    CB5 
_chem_comp.name                                  "COBALT BIS(1,2-DICARBOLLIDE)" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C4 H22 B18 Co" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2005-06-14 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   Y 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        323.749 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     CB5 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   Y 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1ZTZ 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
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 
CB5 B7  B7  B  0 1 N N N 38.480 0.282  3.791 38.480 0.282  3.791 B7  CB5 1  
CB5 CO  CO  CO 0 0 N N N 39.851 0.085  5.295 39.851 0.085  5.295 CO  CB5 2  
CB5 B24 B24 B  0 1 N N N 39.844 -1.955 5.133 39.844 -1.955 5.133 B24 CB5 3  
CB5 B29 B29 B  0 1 N N N 41.342 -2.837 4.790 41.342 -2.837 4.790 B29 CB5 4  
CB5 B25 B25 B  0 1 N N N 40.561 -2.976 6.410 40.561 -2.976 6.410 B25 CB5 5  
CB5 B30 B30 B  0 1 N N N 42.336 -2.773 6.268 42.336 -2.773 6.268 B30 CB5 6  
CB5 B32 B32 B  0 1 N N N 42.670 -1.644 4.908 42.670 -1.644 4.908 B32 CB5 7  
CB5 B31 B31 B  0 1 N N N 42.716 -1.062 6.611 42.716 -1.062 6.611 B31 CB5 8  
CB5 B26 B26 B  0 1 N N N 41.422 -1.882 7.524 41.422 -1.882 7.524 B26 CB5 9  
CB5 C22 C22 C  0 1 N N N 41.177 -0.344 6.828 41.177 -0.344 6.828 C22 CB5 10 
CB5 B27 B27 B  0 1 N N N 41.921 -0.095 5.352 41.921 -0.095 5.352 B27 CB5 11 
CB5 B8  B8  B  0 1 N N N 39.713 1.544  3.876 39.713 1.544  3.876 B8  CB5 12 
CB5 B4  B4  B  0 1 N N N 39.780 2.118  5.546 39.780 2.118  5.546 B4  CB5 13 
CB5 B9  B9  B  0 1 N N N 38.930 3.087  4.295 38.930 3.087  4.295 B9  CB5 14 
CB5 B5  B5  B  0 1 N N N 38.202 2.905  5.913 38.202 2.905  5.913 B5  CB5 15 
CB5 B12 B12 B  0 1 N N N 38.116 1.934  3.187 38.116 1.934  3.187 B12 CB5 16 
CB5 B11 B11 B  0 1 N N N 36.885 1.046  4.123 36.885 1.046  4.123 B11 CB5 17 
CB5 B6  B6  B  0 1 N N N 36.933 1.647  5.813 36.933 1.647  5.813 B6  CB5 18 
CB5 C2  C2  C  0 1 N N N 37.775 0.244  5.323 37.775 0.244  5.323 C2  CB5 19 
CB5 C1  C1  C  0 1 N N N 38.506 1.293  6.340 38.506 1.293  6.340 C1  CB5 20 
CB5 B28 B28 B  0 1 N N N 41.104 -1.159 4.188 41.104 -1.159 4.188 B28 CB5 21 
CB5 C21 C21 C  0 1 N N N 40.007 -1.413 6.707 40.007 -1.413 6.707 C21 CB5 22 
CB5 B10 B10 B  0 1 N N N 37.175 2.780  4.452 37.175 2.780  4.452 B10 CB5 23 
CB5 H7  H7  H  0 1 N N N ?      ?      ?     0.000  0.000  0.000 H7  CB5 24 
CB5 H24 H24 H  0 1 N N N ?      ?      ?     0.000  0.000  0.000 H24 CB5 25 
CB5 H29 H29 H  0 1 N N N ?      ?      ?     0.000  0.000  0.000 H29 CB5 26 
CB5 H25 H25 H  0 1 N N N ?      ?      ?     0.000  0.000  0.000 H25 CB5 27 
CB5 H30 H30 H  0 1 N N N ?      ?      ?     0.000  0.000  0.000 H30 CB5 28 
CB5 H32 H32 H  0 1 N N N ?      ?      ?     0.000  0.000  0.000 H32 CB5 29 
CB5 H31 H31 H  0 1 N N N ?      ?      ?     0.000  0.000  0.000 H31 CB5 30 
CB5 H26 H26 H  0 1 N N N ?      ?      ?     0.000  0.000  0.000 H26 CB5 31 
CB5 H22 H22 H  0 1 N N N ?      ?      ?     0.000  0.000  0.000 H22 CB5 32 
CB5 H27 H27 H  0 1 N N N ?      ?      ?     0.000  0.000  0.000 H27 CB5 33 
CB5 H8  H8  H  0 1 N N N ?      ?      ?     0.000  0.000  0.000 H8  CB5 34 
CB5 H4  H4  H  0 1 N N N ?      ?      ?     0.000  0.000  0.000 H4  CB5 35 
CB5 H9  H9  H  0 1 N N N ?      ?      ?     0.000  0.000  0.000 H9  CB5 36 
CB5 H5  H5  H  0 1 N N N ?      ?      ?     0.000  0.000  0.000 H5  CB5 37 
CB5 H12 H12 H  0 1 N N N ?      ?      ?     0.000  0.000  0.000 H12 CB5 38 
CB5 H11 H11 H  0 1 N N N ?      ?      ?     0.000  0.000  0.000 H11 CB5 39 
CB5 H6  H6  H  0 1 N N N ?      ?      ?     0.000  0.000  0.000 H6  CB5 40 
CB5 H2  H2  H  0 1 N N N ?      ?      ?     0.000  0.000  0.000 H2  CB5 41 
CB5 H1  H1  H  0 1 N N N ?      ?      ?     0.000  0.000  0.000 H1  CB5 42 
CB5 H28 H28 H  0 1 N N N ?      ?      ?     0.000  0.000  0.000 H28 CB5 43 
CB5 H21 H21 H  0 1 N N N ?      ?      ?     0.000  0.000  0.000 H21 CB5 44 
CB5 H10 H10 H  0 1 N N N ?      ?      ?     0.000  0.000  0.000 H10 CB5 45 
# 
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 
CB5 B7  CO  SING N N 1  
CB5 B7  B8  SING N N 2  
CB5 B7  B12 SING N N 3  
CB5 B7  B11 SING N N 4  
CB5 B7  C2  SING N N 5  
CB5 B7  H7  SING N N 6  
CB5 CO  B24 SING N N 7  
CB5 CO  C22 SING N N 8  
CB5 CO  B27 SING N N 9  
CB5 CO  B8  SING N N 10 
CB5 CO  B4  SING N N 11 
CB5 CO  C2  SING N N 12 
CB5 CO  C1  SING N N 13 
CB5 CO  B28 SING N N 14 
CB5 CO  C21 SING N N 15 
CB5 B24 B29 SING N N 16 
CB5 B24 B28 SING N N 17 
CB5 B24 C21 SING N N 18 
CB5 B24 H24 SING N N 19 
CB5 B29 B30 SING N N 20 
CB5 B29 B32 SING N N 21 
CB5 B29 B28 SING N N 22 
CB5 B29 H29 SING N N 23 
CB5 B25 B30 SING N N 24 
CB5 B25 B26 SING N N 25 
CB5 B25 B9  SING N N 26 
CB5 B25 C21 SING N N 27 
CB5 B25 H25 SING N N 28 
CB5 B30 B32 SING N N 29 
CB5 B30 B31 SING N N 30 
CB5 B30 B26 SING N N 31 
CB5 B30 H30 SING N N 32 
CB5 B32 B31 SING N N 33 
CB5 B32 B27 SING N N 34 
CB5 B32 B28 SING N N 35 
CB5 B32 H32 SING N N 36 
CB5 B31 B26 SING N N 37 
CB5 B31 C22 SING N N 38 
CB5 B31 B27 SING N N 39 
CB5 B31 H31 SING N N 40 
CB5 B26 C22 SING N N 41 
CB5 B26 C21 SING N N 42 
CB5 B26 H26 SING N N 43 
CB5 C22 B27 SING N N 44 
CB5 C22 C21 SING N N 45 
CB5 C22 H22 SING N N 46 
CB5 B27 B28 SING N N 47 
CB5 B27 H27 SING N N 48 
CB5 B8  B4  SING N N 49 
CB5 B8  B9  SING N N 50 
CB5 B8  B12 SING N N 51 
CB5 B8  H8  SING N N 52 
CB5 B4  B9  SING N N 53 
CB5 B4  C1  SING N N 54 
CB5 B4  H4  SING N N 55 
CB5 B9  B5  SING N N 56 
CB5 B9  B12 SING N N 57 
CB5 B9  B10 SING N N 58 
CB5 B9  H9  SING N N 59 
CB5 B5  B6  SING N N 60 
CB5 B5  C1  SING N N 61 
CB5 B5  B10 SING N N 62 
CB5 B5  H5  SING N N 63 
CB5 B12 B11 SING N N 64 
CB5 B12 B10 SING N N 65 
CB5 B12 H12 SING N N 66 
CB5 B11 B6  SING N N 67 
CB5 B11 C2  SING N N 68 
CB5 B11 B10 SING N N 69 
CB5 B11 H11 SING N N 70 
CB5 B6  C2  SING N N 71 
CB5 B6  C1  SING N N 72 
CB5 B6  B10 SING N N 73 
CB5 B6  H6  SING N N 74 
CB5 C2  C1  SING N N 75 
CB5 C2  H2  SING N N 76 
CB5 C1  H1  SING N N 77 
CB5 B28 H28 SING N N 78 
CB5 C21 H21 SING N N 79 
CB5 B10 H10 SING N N 80 
# 
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 
CB5 InChI            InChI                1.02b 
;InChI=1/C4H22B18.Co/c5-1-3-7-11(5)12(5)18(7,11)16(3,7)14(1,3)9(1,19(12,14,16)18)22-6-2-4-8-13(6,22)20(8,22)17(4,8)15(2,4)10(2,22)21(15,17,20)22;/h1-22H;/q-2;+2/t5-,6+;/m0./s1/rC4H22B18Co/c5-1-3-10(1)6(1)16(10)9(5)17(5)14(3,12(3,10,16)18(9,14,16)17)23(1,3,5,17)2-4(23)11(2)7(2)19(11)13(4,11)15(4,23)20(23)8(2,23)22(6,7,19,20)21(13,15,19)20/h1-22H
;
CB5 InChIKey         InChI                1.02b DGJCAQPAIBZLME-JZWRKBOVBB 
CB5 SMILES_CANONICAL CACTVS               3.341 
;[Co]|1|2|3|45|6|7|8|9[BH]%10%11[BH]%12%13|1[BH]%10%14[BH]%12%15%16[BH]%17|2%13[CH]%18%19|3[CH]%20|4%11[BH]%21([BH]%14%15%22[BH]%18%20%21[BH]%16%17%19%22)[BH]%23%24%25%26[BH]5%27[BH]%28|6%23[BH]%29%30|7[CH]%31%32|8[CH]%33|9%27[BH]%24%34[BH]%31%33%35[BH]%29%32%36[BH]%25%28%30[BH]%26%34%35%36
;
CB5 SMILES           CACTVS               3.341 
;[Co]|1|2|3|45|6|7|8|9[BH]%10%11[BH]%12%13|1[BH]%10%14[BH]%12%15%16[BH]%17|2%13[CH]%18%19|3[CH]%20|4%11[BH]%21([BH]%14%15%22[BH]%18%20%21[BH]%16%17%19%22)[BH]%23%24%25%26[BH]5%27[BH]%28|6%23[BH]%29%30|7[CH]%31%32|8[CH]%33|9%27[BH]%24%34[BH]%31%33%35[BH]%29%32%36[BH]%25%28%30[BH]%26%34%35%36
;
CB5 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 [BH]123[BH]45[BH]167[BH]289[BH]312[BH]838[BH]966[Co]74479%10%11%12[CH]633[BH]811[CH]345[BH]21[BH]1234[BH]75[BH]911[BH]226[BH]%1011[BH]227[BH]633[BH]44[BH]322[CH]%1145[CH]%12271 
CB5 SMILES           "OpenEye OEToolkits" 1.5.0 [BH]123[BH]45[BH]167[BH]289[BH]312[BH]838[BH]966[Co]74479%10%11%12[CH]633[BH]811[CH]345[BH]21[BH]1234[BH]75[BH]911[BH]226[BH]%1011[BH]227[BH]633[BH]44[BH]322[CH]%1145[CH]%12271 
# 
