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- ChemComp-CB5: COBALT BIS(1,2-DICARBOLLIDE) -

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Basic information

EntryDatabase: PDB chemical components / ID: CB5
NameName: cobalt bis(1,2-dicarbollide)

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Chemical information

Composition
Formula: C4H22B18Co / Number of atoms: 45 / Formula weight: 323.749 / Formal charge: 0
Others

1ztz

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: CB5 / Ideal coordinates details: not provided / Model coordinates PDB-ID: 1ZTZ / Ambiguous flag: Yes
History
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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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
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

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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
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

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InChI

InChI 1.02InChI=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

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InChIKey

InChI 1.02LCYCHKJZRWLTHW-NQCAZLHCSA-N

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PDB entries

Showing all 2 items

PDB-1ztz:
Crystal structure of HIV protease- metallacarborane complex

PDB-3i8w:
Crystal structure of a metallacarborane inhibitor bound to HIV protease

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