BioLiP

PDB

BioLiP

PDB CCD ID:

MYW

Number of entries in BioLiP:

Chemical formula:

C5 H8 B9 N O2 S

InChI:

InChI=1S/C5H8B9NO2S/c15-18(16,17)3-1-2-5-4-6-8-7(5)11(5)9(4,5)10(4,6)12(6,8)13(7,8,11)14(9,10,11)12/h1-3H2,(H2,15,16,17)/q+1

InChIKey:

XHKOWSMMXUGPDO-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	B123B45B167B289B31B823B966B744B622C45[C+]321CCCS(=O)(=O)N
CACTVS 3.385	N[S](=O)(=O)CCC[C+]123[B]45[B+]67[B-]89[C@]1%10[B]8%11%12[B]69%13[B]47%14[B]25%15[B]3%10%11[B]%12%13%14%15
OpenEye OEToolkits 2.0.7	B123B45B167B289B31B823B966B744B622[C@@]45[C+]321CCCS(=O)(=O)N
CACTVS 3.385	N[S](=O)(=O)CCC[C+]123[B]45[B+]67[B-]89[C]1%10[B]8%11%12[B]69%13[B]47%14[B]25%15[B]3%10%11[B]%12%13%14%15

Name:

Nidocarborane

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).