BioLiP

PDB

BioLiP

PDB CCD ID:

Number of entries in BioLiP:

Chemical formula:

C16 H21 N O2

InChI:

InChI=1/C16H21NO2/c1-2-3-4-5-6-9-13-12-16(18)14-10-7-8-11-15(14)17(13)19/h7-8,10-12,18H,2-6,9H2,1H3

InChIKey:

NZPACTGCRWDXCJ-UHFFFAOYAL

SMILES:

Software	SMILES
CACTVS 3.341	CCCCCCCc1cc(O)c2ccccc2[n+]1[O-]
OpenEye OEToolkits 1.5.0	CCCCCCCc1cc(c2ccccc2[n+]1[O-])O
ACDLabs 10.04	[O-][n+]2c1ccccc1c(O)cc2CCCCCCC

Name:

2-HEPTYL-1,4-DIHYDROXY-QUINOLINIUM

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).