BioLiP

PDB

BioLiP

PDB CCD ID:

XBF

Number of entries in BioLiP:

Chemical formula:

C16 H25 N O4

InChI:

InChI=1S/C16H25NO4/c1-3-4-5-6-7-8-9-17(2)16(21)12-10-13(18)15(20)14(19)11-12/h10-11,18-20H,3-9H2,1-2H3

InChIKey:

HUVVKGRTMBOPNF-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCCCCCCCN(C)C(=O)c1cc(O)c(O)c(O)c1
OpenEye OEToolkits 2.0.7	CCCCCCCCN(C)C(=O)c1cc(c(c(c1)O)O)O

Name:

~{N}-methyl-~{N}-octyl-3,4,5-tris(oxidanyl)benzamide

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).