BioLiP

PDB

BioLiP

PDB CCD ID:

Q3E

Number of entries in BioLiP:

Chemical formula:

C5 H8 B10 N O2 S

InChI:

InChI=1S/C5H8B10NO2S/c16-19(17,18)3-1-2-5-4-6(5)8(4)9(4)7(4,5)11(5)10(5,6)12(6,8)14(8,9)13(7,9,11)15(10,11,12)14/h1-3H2,(H2,16,17,18)

InChIKey:

NPBJGJSEUGLXDO-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	N[S](=O)(=O)CCC[C]1234[B]567[B]89%10[B]%11%12%13[B]58%14[B]%11%15%16[B]%12%17%18[B]9%13%19[B]16%10[B]2%17%19[C]3%15%18[B]47%14%16
OpenEye OEToolkits 2.0.7	B1234B567B189B212B33%10B454B656B787B911C232B4%105C7612CCCS(=O)(=O)N

Name:

Carborane propyl-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).