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BioLiP

PDB CCD ID: B8B
Number of entries in BioLiP: 4
Chemical formula: C6 H7 B18 Co N2 O2 S
InChI: InChI=1S/C4H7B9N2O2S.C2B9.Co/c14-18(16,17)15-2-1-4-3-5-7-6(4)10(4)8(3,4)9(3,5)11(5,7)12(6,7,10)13(8,9,10)11;1-2-4-5-3(1)7(1)6(1,2)8(2,4)10(4,5)9(3,5,7)11(6,7,8)10;/h15H,1-2H2,(H2,14,16,17);;/q2*-3;+6
InChIKey: XNSHSPCCSMHWNL-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7B1234B567B189B212B33%10B454B656B787B911C232C4%105[Co]76121234B567B118B559B66%10B272B667B%1055B911B565C318C4752CCNS(=O)(=O)N
CACTVS 3.385N[S](=O)(=O)NCC[C]1234[C@]56[B]789[B]15%10[B]7%11%12[B]8%13%14[B]69%15[B]%13%16%17[B]%11%14%18[B]2%10%12[B]3%16%18[Co]4%15%17%19%20[B]%21%22%23[C@@]%24%25[C@]%26%27[B]%24%28%29[B]%21%25%30[B]%28%31%32[B]%26%29%33[B]%19%27%34[B]%31%33%35[B]%22%30%32[B]%20%23%34%35
CACTVS 3.385N[S](=O)(=O)NCC[C]1234[C]56[B]789[B]15%10[B]7%11%12[B]8%13%14[B]69%15[B]%13%16%17[B]%11%14%18[B]2%10%12[B]3%16%18[Co]4%15%17%19%20[B]%21%22%23[C]%24%25[C]%26%27[B]%24%28%29[B]%21%25%30[B]%28%31%32[B]%26%29%33[B]%19%27%34[B]%31%33%35[B]%22%30%32[B]%20%23%34%35
Name:cobaltcarborane
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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