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                   2009-08-02
_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       "not provided"
_chem_comp.pdbx_ideal_coordinates_missing_flag  Y
_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  ?  ?  ?  B7   CB5   1  
CB5  CO   CO   CO  0  0  N  N  N  39.851   0.085  5.295  ?  ?  ?  CO   CB5   2  
CB5  B24  B24  B   0  1  N  N  N  39.844  -1.955  5.133  ?  ?  ?  B24  CB5   3  
CB5  B29  B29  B   0  1  N  N  N  41.342  -2.837  4.790  ?  ?  ?  B29  CB5   4  
CB5  B25  B25  B   0  1  N  N  N  40.561  -2.976  6.410  ?  ?  ?  B25  CB5   5  
CB5  B30  B30  B   0  1  N  N  N  42.336  -2.773  6.268  ?  ?  ?  B30  CB5   6  
CB5  B32  B32  B   0  1  N  N  N  42.670  -1.644  4.908  ?  ?  ?  B32  CB5   7  
CB5  B31  B31  B   0  1  N  N  N  42.716  -1.062  6.611  ?  ?  ?  B31  CB5   8  
CB5  B26  B26  B   0  1  N  N  N  41.422  -1.882  7.524  ?  ?  ?  B26  CB5   9  
CB5  C22  C22  C   0  1  N  N  N  41.177  -0.344  6.828  ?  ?  ?  C22  CB5  10  
CB5  B27  B27  B   0  1  N  N  N  41.921  -0.095  5.352  ?  ?  ?  B27  CB5  11  
CB5  B8   B8   B   0  1  N  N  N  39.713   1.544  3.876  ?  ?  ?  B8   CB5  12  
CB5  B4   B4   B   0  1  N  N  N  39.780   2.118  5.546  ?  ?  ?  B4   CB5  13  
CB5  B9   B9   B   0  1  N  N  N  38.930   3.087  4.295  ?  ?  ?  B9   CB5  14  
CB5  B5   B5   B   0  1  N  N  N  38.202   2.905  5.913  ?  ?  ?  B5   CB5  15  
CB5  B12  B12  B   0  1  N  N  N  38.116   1.934  3.187  ?  ?  ?  B12  CB5  16  
CB5  B11  B11  B   0  1  N  N  N  36.885   1.046  4.123  ?  ?  ?  B11  CB5  17  
CB5  B6   B6   B   0  1  N  N  N  36.933   1.647  5.813  ?  ?  ?  B6   CB5  18  
CB5  C2   C2   C   0  1  N  N  N  37.775   0.244  5.323  ?  ?  ?  C2   CB5  19  
CB5  C1   C1   C   0  1  N  N  N  38.506   1.293  6.340  ?  ?  ?  C1   CB5  20  
CB5  B28  B28  B   0  1  N  N  N  41.104  -1.159  4.188  ?  ?  ?  B28  CB5  21  
CB5  C21  C21  C   0  1  N  N  N  40.007  -1.413  6.707  ?  ?  ?  C21  CB5  22  
CB5  B10  B10  B   0  1  N  N  N  37.175   2.780  4.452  ?  ?  ?  B10  CB5  23  
CB5  H7   H7   H   0  1  N  N  N       ?       ?      ?  ?  ?  ?  H7   CB5  24  
CB5  H24  H24  H   0  1  N  N  N       ?       ?      ?  ?  ?  ?  H24  CB5  25  
CB5  H29  H29  H   0  1  N  N  N       ?       ?      ?  ?  ?  ?  H29  CB5  26  
CB5  H25  H25  H   0  1  N  N  N       ?       ?      ?  ?  ?  ?  H25  CB5  27  
CB5  H30  H30  H   0  1  N  N  N       ?       ?      ?  ?  ?  ?  H30  CB5  28  
CB5  H32  H32  H   0  1  N  N  N       ?       ?      ?  ?  ?  ?  H32  CB5  29  
CB5  H31  H31  H   0  1  N  N  N       ?       ?      ?  ?  ?  ?  H31  CB5  30  
CB5  H26  H26  H   0  1  N  N  N       ?       ?      ?  ?  ?  ?  H26  CB5  31  
CB5  H22  H22  H   0  1  N  N  N       ?       ?      ?  ?  ?  ?  H22  CB5  32  
CB5  H27  H27  H   0  1  N  N  N       ?       ?      ?  ?  ?  ?  H27  CB5  33  
CB5  H8   H8   H   0  1  N  N  N       ?       ?      ?  ?  ?  ?  H8   CB5  34  
CB5  H4   H4   H   0  1  N  N  N       ?       ?      ?  ?  ?  ?  H4   CB5  35  
CB5  H9   H9   H   0  1  N  N  N       ?       ?      ?  ?  ?  ?  H9   CB5  36  
CB5  H5   H5   H   0  1  N  N  N       ?       ?      ?  ?  ?  ?  H5   CB5  37  
CB5  H12  H12  H   0  1  N  N  N       ?       ?      ?  ?  ?  ?  H12  CB5  38  
CB5  H11  H11  H   0  1  N  N  N       ?       ?      ?  ?  ?  ?  H11  CB5  39  
CB5  H6   H6   H   0  1  N  N  N       ?       ?      ?  ?  ?  ?  H6   CB5  40  
CB5  H2   H2   H   0  1  N  N  N       ?       ?      ?  ?  ?  ?  H2   CB5  41  
CB5  H1   H1   H   0  1  N  N  N       ?       ?      ?  ?  ?  ?  H1   CB5  42  
CB5  H28  H28  H   0  1  N  N  N       ?       ?      ?  ?  ?  ?  H28  CB5  43  
CB5  H21  H21  H   0  1  N  N  N       ?       ?      ?  ?  ?  ?  H21  CB5  44  
CB5  H10  H10  H   0  1  N  N  N       ?       ?      ?  ?  ?  ?  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  C21  SING  N  N  26  
CB5  B25  H25  SING  N  N  27  
CB5  B30  B32  SING  N  N  28  
CB5  B30  B31  SING  N  N  29  
CB5  B30  B26  SING  N  N  30  
CB5  B30  H30  SING  N  N  31  
CB5  B32  B31  SING  N  N  32  
CB5  B32  B27  SING  N  N  33  
CB5  B32  B28  SING  N  N  34  
CB5  B32  H32  SING  N  N  35  
CB5  B31  B26  SING  N  N  36  
CB5  B31  C22  SING  N  N  37  
CB5  B31  B27  SING  N  N  38  
CB5  B31  H31  SING  N  N  39  
CB5  B26  C22  SING  N  N  40  
CB5  B26  C21  SING  N  N  41  
CB5  B26  H26  SING  N  N  42  
CB5  C22  B27  SING  N  N  43  
CB5  C22  C21  SING  N  N  44  
CB5  C22  H22  SING  N  N  45  
CB5  B27  B28  SING  N  N  46  
CB5  B27  H27  SING  N  N  47  
CB5  B8   B4   SING  N  N  48  
CB5  B8   B9   SING  N  N  49  
CB5  B8   B12  SING  N  N  50  
CB5  B8   H8   SING  N  N  51  
CB5  B4   B9   SING  N  N  52  
CB5  B4   C1   SING  N  N  53  
CB5  B4   H4   SING  N  N  54  
CB5  B9   B5   SING  N  N  55  
CB5  B9   B12  SING  N  N  56  
CB5  B9   B10  SING  N  N  57  
CB5  B9   H9   SING  N  N  58  
CB5  B5   B6   SING  N  N  59  
CB5  B5   C1   SING  N  N  60  
CB5  B5   B10  SING  N  N  61  
CB5  B5   H5   SING  N  N  62  
CB5  B12  B11  SING  N  N  63  
CB5  B12  B10  SING  N  N  64  
CB5  B12  H12  SING  N  N  65  
CB5  B11  B6   SING  N  N  66  
CB5  B11  C2   SING  N  N  67  
CB5  B11  B10  SING  N  N  68  
CB5  B11  H11  SING  N  N  69  
CB5  B6   C2   SING  N  N  70  
CB5  B6   C1   SING  N  N  71  
CB5  B6   B10  SING  N  N  72  
CB5  B6   H6   SING  N  N  73  
CB5  C2   C1   SING  N  N  74  
CB5  C2   H2   SING  N  N  75  
CB5  C1   H1   SING  N  N  76  
CB5  B28  H28  SING  N  N  77  
CB5  C21  H21  SING  N  N  78  
CB5  B10  H10  SING  N  N  79  
#   #
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                 1.02   "InChI=1S/2C2H11B9.Co/c3-1-2-4-6(3)9(3)5(1)7(1,2)8(2,4)10(4,6,9)11(5,7,8)9;3-1-2-5-6(3)7(3)10-4(1)8(1,2,10)9(2,5,10)11(5,6,7)10;/h2*1-11H;/q2*-1;+2/t2*3-;/m10./s1"  
CB5  InChIKey          InChI                 1.02   LCYCHKJZRWLTHW-NQCAZLHCSA-N  
CB5  SMILES_CANONICAL  CACTVS                3.352  "[Co]|1|2|3|4|5|6|7|8([BH]9%10[BH]%11%12|1[BH]9%13[BH]%11%14%15[BH]%16|2%12[CH]%17%18|3[CH]%19|4%10[BH-]%20[BH]%17%19%21[BH]%14%16%18[BH+]%13%15%20%21)[BH]%22%23[BH]%24%25|5[BH]%26%27|6[CH]%28%29|7[CH]%30|8%22[BH]%31%32[BH]%23%24%33[BH]%25%26%34[BH]%27%28%35[BH]%29%30%31[BH]%32%33%34%35"  
CB5  SMILES            CACTVS                3.352  "[Co]|1|2|3|4|5|6|7|8([BH]9%10[BH]%11%12|1[BH]9%13[BH]%11%14%15[BH]%16|2%12[CH]%17%18|3[CH]%19|4%10[BH-]%20[BH]%17%19%21[BH]%14%16%18[BH+]%13%15%20%21)[BH]%22%23[BH]%24%25|5[BH]%26%27|6[CH]%28%29|7[CH]%30|8%22[BH]%31%32[BH]%23%24%33[BH]%25%26%34[BH]%27%28%35[BH]%29%30%31[BH]%32%33%34%35"  
CB5  SMILES_CANONICAL  "OpenEye OEToolkits"  1.7.0  "[B@H]12[BH]345[BH]167[BH]389[BH]413[BH]54[BH]115[BH]383[CH]966[CH]722[Co]3611367([BH]524)[BH]24[BH]115[BH]228[BH]119[BH]353[BH]115[BH]922[BH]88[BH]211[CH]684[CH]7153"  
CB5  SMILES            "OpenEye OEToolkits"  1.7.0  "[BH]12[BH]345[BH]167[BH]389[BH]413[BH]54[BH]115[BH]383[CH]966[CH]722[Co]3611367([BH]524)[BH]24[BH]115[BH]228[BH]119[BH]353[BH]115[BH]922[BH]88[BH]211[CH]684[CH]7153"  
##
