BioLiP

PDB

BioLiP

PDB CCD ID:

3S1

Number of entries in BioLiP:

Chemical formula:

C16 H13 N O2

InChI:

InChI=1S/C16H13NO2/c18-10-13-3-1-2-4-14(13)11-5-6-15-12(9-11)7-8-17-16(15)19/h1-9,18H,10H2,(H,17,19)

InChIKey:

UYPQNXCIONEUFC-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C2c3ccc(c1ccccc1CO)cc3C=CN2
OpenEye OEToolkits 1.7.2	c1ccc(c(c1)CO)c2ccc3c(c2)C=CNC3=O
CACTVS 3.370	OCc1ccccc1c2ccc3C(=O)NC=Cc3c2

Name:

6-[2-(hydroxymethyl)phenyl]isoquinolin-1(2H)-one

ZINC:

ZINC000095921371

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).