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" ##