Structure of PDB 6ykc Chain A Binding Site BS03 |
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| Ligand ID | OY5 |
| InChI | InChI=1S/2C4H6B9NO2S.Co/c2*14-17(15,16)2-1-4-3-5-7-6(4)10(4)8(3,4)9(3,5)11(5,7)12(6,7,10)13(8,9,10)11;/h2*1-2H2,(H2,14,15,16);/q;;+6 |
| InChIKey | ZFLDGVQOTLFANW-UHFFFAOYSA-N |
| SMILES | | Software | SMILES |
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| OpenEye OEToolkits 2.0.7 | B1234B567B189B212B33%10B454B656B787B911[C+2]232([C+]4%105[Co]76121234B567B118B559B66%10B272B667B%1055B911B565[C+]318[C+2]4752CCS(=O)(=O)N)CCS(=O)(=O)N | | CACTVS 3.385 | N[S](=O)(=O)CC[C++]123[C+]45[B]678[B]149[B]6%10%11[B]7%12%13[B]58%14[B]%12%15%16[B]%10%13%17[B]29%11[B]3%15%17[Co]%14%16%18%19[B]%20%21%22[C+]%23%24[B]%20%25%26[B]%23%27%28[B]%25%29%30[B]%21%26%31[B]%29%32%33[B]%27%30%34[B]%18%32([B]%19%22%31%33)[C++]%24%28%34CC[S](N)(=O)=O |
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| Formula | C8 H12 B18 Co N2 O4 S2 |
| Name | CA IX mimic |
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| PDB chain | 6ykc Chain A Residue 303
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