BioLiP

PDB

BioLiP

PDB CCD ID:

OWK

Number of entries in BioLiP:

Chemical formula:

C8 H15 B18 Co N2 O4 S2

InChI:

InChI=1S/2C4H8B9NO2S.Co/c1-4(2-3-17(14,15)16)9-6-12(9)8-5-7-10(4)11(9,12)13(7,8,10)12;14-17(15,16)2-1-4-3-10-8-7-6-11(4,7)9-12(10,5-4)13(8,9)10;/h1-3H2,(H2,14,15,16);3,6H,1-2H2,(H2,14,15,16);/q+2;;

InChIKey:

VTEZHESIJASILH-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	C[C++]1(CC[S](N)(=O)=O)[B]23B4B5B6[B]247[B-]38[B]679B%10[B]189[Co]5%10%11%12B%13[C++]%14(C[B]%11%15%16B%17B%18[B][B-]%14%18B%19[B]%15%17[B]%12%13%16%19)CC[S](N)(=O)=O
OpenEye OEToolkits 2.0.7	[B]1B2B13B4B56B2B578B649[Co]7124567(B9[C+]31(C82)CCS(=O)(=O)N)B1B2B38B229B1B212B93B41(B52)[C+]68(C7)CCS(=O)(=O)N

Name:

Metala-Carborane di-ethyl-sulfonamide

Reference:

Chengxin Zhang, Xi Zhang, Lydia 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).