BioLiP

PDB

BioLiP

PDB CCD ID:

IHQ

Number of entries in BioLiP:

Chemical formula:

C16 H20 I N O2

InChI:

InChI=1S/C16H20INO2/c1-2-3-4-5-6-11-14-15(17)16(19)12-9-7-8-10-13(12)18(14)20/h7-10,20H,2-6,11H2,1H3

InChIKey:

KWUZRGREQVAAQR-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCCCCCCC1=C(I)C(=O)c2ccccc2N1O
OpenEye OEToolkits 2.0.7	CCCCCCCC1=C(C(=O)c2ccccc2N1O)I

Name:

2-heptyl-3-iodanyl-1-oxidanyl-quinolin-4-one

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).